argument 1 = HCN-dft.nw ============================== echo of input deck ============================== # # The initial path has the Carbon moving through the Nitrogen. # So for this simulation to work that atom avoidance code needs to work. # Because the initial path is so stiff the wavefunction optimizer needs to requires # lots of iterations during the early stages of the path optimization. # # Title "HCN --> HNC Zero-Temperature String Simulation" echo start hcn-hnc-dft memory 1600 mb permanent_dir ./perm scratch_dir ./perm geometry noautoz noautosym C 0.00000000 0.00000000 -0.49484657 N 0.00000000 0.00000000 0.64616359 H 0.00000000 0.00000000 -1.56151539 end geometry endgeom noautoz noautosym C 0.00000000 0.00000000 0.73225318 N 0.00000000 0.00000000 -0.42552059 H 0.00000000 0.00000000 -1.42351006 end #### Gaussian DFT #### basis * library 3-21G end dft xc b3lyp maxiter 501 end string nhist 10 nbeads 10 maxiter 10 stepsize 0.10 print_shift 1 # don't allow the end points of the path to move freeze1 .true. freezeN .true. end task dft string ignore string # increase the number of images nbeads 20 maxiter 20 # allow the end points of the path to move freeze1 .false. freezeN .false. end task dft string ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.1.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = WE24397 program = nwchem date = Thu May 16 16:45:48 2013 compiled = Thu_May_16_16:03:06_2013 source = /Users/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 24142 ga revision = 10354 input = HCN-dft.nw prefix = hcn-hnc-dft. data base = ./perm/hcn-hnc-dft.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 52428801 doubles = 400.0 Mbytes stack = 52428801 doubles = 400.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715202 doubles = 1600.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./perm NWChem Input Module ------------------- HCN --> HNC Zero-Temperature String Simulation ---------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 -0.49431445 2 N 7.0000 0.00000000 0.00000000 0.64669571 3 H 1.0000 0.00000000 0.00000000 -1.56098327 Atomic Mass ----------- C 12.000000 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 24.1332489213 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 3 geometry C 0.00000000 0.00000000 -0.49431445 N 0.00000000 0.00000000 0.64669571 H 0.00000000 0.00000000 -1.56098327 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 C | 2.15620 | 1.14101 3 H | 1 C | 2.01571 | 1.06667 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 N | 1 C | 3 H | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Scaling coordinates for geometry "endgeom" by 1.889725989 (inverse scale = 0.529177249) Geometry "endgeom" -> " " -------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.73286997 2 N 7.0000 0.00000000 0.00000000 -0.42490380 3 H 1.0000 0.00000000 0.00000000 -1.42289327 Atomic Mass ----------- C 12.000000 N 14.003070 H 1.007825 Effective nuclear repulsion energy (a.u.) 24.3812364676 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 3 endgeom C 0.00000000 0.00000000 0.73286997 N 0.00000000 0.00000000 -0.42490380 H 0.00000000 0.00000000 -1.42289327 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 C | 2.18788 | 1.15777 3 H | 2 N | 1.88593 | 0.99799 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 C | 2 N | 3 H | 180.00 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 3-21G on all atoms @zts @zts String method. @zts Temperature = 0.00000 @zts Covergence Tolerance = 0.00010 @zts Step Size = 0.10000 @zts Maximum Time Steps = 10 @zts Number of replicas = 10 @zts Number of histories = 10 @zts String Interpolator = 1 @zts First Replica = frozen @zts Last Replica = frozen @zts @zts Step xrms xmax E start E middle E end E max E average string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 4 S 1.95857000E-01 1.000000 5 P 1.95857000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 4 S 2.83205000E-01 1.000000 5 P 2.83205000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 2 S 1.83192000E-01 1.000000 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 3-21G 5 9 3s2p N 3-21G 5 9 3s2p H 3-21G 2 2 2s Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -91.97332266 Non-variational initial energy ------------------------------ Total energy = -92.642362 1-e energy = -171.393269 2-e energy = 54.617658 HOMO = -0.432737 LUMO = 0.080259 Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 3.068D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8362455578 -1.17D+02 5.43D-02 5.35D-01 0.3 d= 0,ls=0.0,diis 2 -92.6224643462 2.14D-01 3.90D-02 2.48D+00 0.3 d= 0,ls=0.0,diis 3 -92.9055940959 -2.83D-01 3.82D-03 1.14D-02 0.4 d= 0,ls=0.0,diis 4 -92.9066024328 -1.01D-03 1.03D-03 6.42D-04 0.4 d= 0,ls=0.0,diis 5 -92.9066786695 -7.62D-05 2.16D-04 2.77D-05 0.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.9066824129 -3.74D-06 2.75D-05 6.89D-07 0.5 d= 0,ls=0.0,diis 7 -92.9066824930 -8.00D-08 7.80D-06 9.80D-09 0.5 Total DFT energy = -92.906682492970 One electron energy = -172.556655593471 Coulomb energy = 68.097431548085 Exchange-Corr. energy = -12.580707368873 Nuclear repulsion energy = 24.133248921289 Numeric. integr. density = 14.000000194584 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427373D+01 MO Center= 7.2D-14, -4.1D-17, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985363 2 N s Vector 2 Occ=2.000000D+00 E=-1.017464D+01 MO Center= -6.8D-13, 7.0D-18, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.511420D-01 MO Center= -8.8D-12, -3.0D-16, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608160 2 N s 5 0.215847 1 C pz 14 -0.200342 2 N pz 10 -0.195728 2 N s 11 0.187908 2 N s 2 0.174037 1 C s 18 -0.161909 2 N pz 1 -0.157748 1 C s Vector 4 Occ=2.000000D+00 E=-6.005932D-01 MO Center= -8.2D-11, 1.5D-16, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397251 1 C s 5 -0.309466 1 C pz 19 0.288469 3 H s 9 -0.186040 1 C pz 15 -0.170273 2 N s 20 0.152224 3 H s Vector 5 Occ=2.000000D+00 E=-3.677229D-01 MO Center= 1.5D-09, 6.6D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378856 2 N px 3 0.366286 1 C px 16 0.331389 2 N px 7 0.326007 1 C px Vector 6 Occ=2.000000D+00 E=-3.677229D-01 MO Center= 3.0D-18, -7.0D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378856 2 N py 4 0.366286 1 C py 17 0.331389 2 N py 8 0.326007 1 C py Vector 7 Occ=2.000000D+00 E=-3.642602D-01 MO Center= -1.4D-09, 4.5D-15, 8.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.561286 2 N s 14 0.418505 2 N pz 18 0.361777 2 N pz 5 -0.236307 1 C pz 20 0.154420 3 H s Vector 8 Occ=0.000000D+00 E= 3.672532D-02 MO Center= 6.2D-11, -9.3D-16, -4.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.686705 1 C px 16 -0.651221 2 N px 12 -0.402255 2 N px 3 0.381501 1 C px Vector 9 Occ=0.000000D+00 E= 3.672532D-02 MO Center= 2.1D-20, 1.4D-15, -4.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.686705 1 C py 17 -0.651221 2 N py 13 -0.402255 2 N py 4 0.381501 1 C py Vector 10 Occ=0.000000D+00 E= 1.017140D-01 MO Center= -1.1D-10, -3.5D-16, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.696445 3 H s 6 1.686960 1 C s 9 -0.525792 1 C pz 18 0.252824 2 N pz 5 -0.239954 1 C pz 15 -0.235186 2 N s 19 -0.176634 3 H s 14 0.170793 2 N pz Vector 11 Occ=0.000000D+00 E= 3.666512D-01 MO Center= 3.4D-11, -8.7D-16, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.965845 1 C pz 15 -2.940039 2 N s 20 1.984782 3 H s 6 1.506384 1 C s 18 1.226074 2 N pz 19 -0.338834 3 H s 2 -0.179480 1 C s 5 0.154138 1 C pz Vector 12 Occ=0.000000D+00 E= 6.933128D-01 MO Center= -3.4D-11, -4.7D-16, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.067573 1 C px 3 1.050592 1 C px Vector 13 Occ=0.000000D+00 E= 6.933128D-01 MO Center= -6.5D-21, 4.7D-16, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067573 1 C py 4 1.050592 1 C py Vector 14 Occ=0.000000D+00 E= 8.582278D-01 MO Center= 3.4D-12, -1.0D-15, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.381081 1 C pz 15 -1.035726 2 N s 20 0.955107 3 H s 5 -0.879975 1 C pz 19 0.657892 3 H s 6 -0.339328 1 C s 14 -0.171720 2 N pz Vector 15 Occ=0.000000D+00 E= 1.002238D+00 MO Center= 2.6D-12, -1.9D-16, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.572585 2 N pz 6 1.453116 1 C s 15 -1.383494 2 N s 19 0.861097 3 H s 9 0.781036 1 C pz 5 0.590411 1 C pz 20 -0.566999 3 H s 14 -0.493259 2 N pz 2 0.194757 1 C s 11 -0.159000 2 N s Vector 16 Occ=0.000000D+00 E= 1.139498D+00 MO Center= -3.5D-12, 8.6D-17, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.200313 2 N px 12 -1.043945 2 N px 7 -0.473875 1 C px Vector 17 Occ=0.000000D+00 E= 1.139498D+00 MO Center= 1.2D-19, 4.9D-15, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200313 2 N py 13 -1.043945 2 N py 8 -0.473875 1 C py center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.10849326 moments of inertia (a.u.) ------------------ 39.835806514419 0.000000000000 0.000000000000 0.000000000000 39.835806514419 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.074292 -0.537146 -0.537146 -0.000000 2 2 0 0 -8.402889 -4.201445 -4.201445 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.402889 -4.201445 -4.201445 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -7.440105 -15.915696 -15.915696 24.391286 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.934119 -0.000000 0.000000 0.053910 2 N 0.000000 0.000000 1.222078 -0.000000 -0.000000 -0.050869 3 H 0.000000 0.000000 -2.949831 0.000000 0.000000 -0.003042 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 1 energy= -92.906682 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 #quartets = 3.078D+03 #integrals = 7.549D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7852605774 -1.20D+02 2.35D-02 2.13D-01 1.1 d= 0,ls=0.0,diis 2 -92.8017398417 -1.65D-02 1.24D-02 5.10D-02 1.1 d= 0,ls=0.0,diis 3 -92.8051592191 -3.42D-03 4.80D-03 1.97D-02 1.1 d= 0,ls=0.0,diis 4 -92.8067845372 -1.63D-03 1.36D-03 3.56D-03 1.2 d= 0,ls=0.0,diis 5 -92.8071618610 -3.77D-04 1.04D-04 2.61D-06 1.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8071622319 -3.71D-07 1.49D-05 1.44D-07 1.2 d= 0,ls=0.0,diis 7 -92.8071622498 -1.79D-08 8.04D-07 5.26D-11 1.3 Total DFT energy = -92.807162249834 One electron energy = -178.372883666887 Coulomb energy = 71.135781070807 Exchange-Corr. energy = -12.776673494945 Nuclear repulsion energy = 27.206613841191 Numeric. integr. density = 13.999999821055 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.423027D+01 MO Center= -1.6D-17, 3.1D-17, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985492 2 N s Vector 2 Occ=2.000000D+00 E=-1.013905D+01 MO Center= -7.8D-18, 9.6D-20, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984719 1 C s Vector 3 Occ=2.000000D+00 E=-1.004526D+00 MO Center= -6.5D-16, -6.0D-17, 9.0D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.590358 2 N s 5 0.252838 1 C pz 14 -0.226454 2 N pz 10 -0.206357 2 N s 11 0.190222 2 N s 1 -0.180248 1 C s 2 0.179848 1 C s Vector 4 Occ=2.000000D+00 E=-5.800317D-01 MO Center= -1.5D-15, -7.9D-17, -1.1D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.376249 1 C s 5 -0.329565 1 C pz 19 0.290380 3 H s 9 -0.198810 1 C pz 20 0.170829 3 H s Vector 5 Occ=2.000000D+00 E=-4.077224D-01 MO Center= 1.3D-17, -2.1D-16, 3.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.387763 1 C py 13 0.388121 2 N py 17 0.302005 2 N py 8 0.288093 1 C py Vector 6 Occ=2.000000D+00 E=-4.077224D-01 MO Center= 1.4D-15, 9.0D-17, 3.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.387763 1 C px 12 0.388121 2 N px 16 0.302005 2 N px 7 0.288093 1 C px Vector 7 Occ=2.000000D+00 E=-3.432903D-01 MO Center= 4.1D-16, 6.3D-17, 8.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483214 2 N s 14 0.438066 2 N pz 18 0.389706 2 N pz 5 -0.207066 1 C pz Vector 8 Occ=0.000000D+00 E= 1.050219D-01 MO Center= 7.3D-17, -1.1D-15, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.835432 1 C py 17 -0.760589 2 N py 13 -0.393693 2 N py 4 0.341510 1 C py Vector 9 Occ=0.000000D+00 E= 1.050219D-01 MO Center= -2.5D-14, -1.7D-15, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.835432 1 C px 16 -0.760589 2 N px 12 -0.393693 2 N px 3 0.341510 1 C px Vector 10 Occ=0.000000D+00 E= 1.071694D-01 MO Center= 2.4D-14, 3.0D-15, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692020 1 C s 20 -1.700306 3 H s 9 -0.543105 1 C pz 5 -0.277346 1 C pz 15 -0.264686 2 N s 18 0.201284 2 N pz 19 -0.168413 3 H s Vector 11 Occ=0.000000D+00 E= 3.624681D-01 MO Center= 2.8D-15, 2.2D-16, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.702460 2 N s 9 -3.230831 1 C pz 6 -2.197865 1 C s 20 -1.871291 3 H s 18 -1.092954 2 N pz 19 0.303444 3 H s 2 0.157792 1 C s Vector 12 Occ=0.000000D+00 E= 6.804199D-01 MO Center= -2.1D-15, -2.5D-16, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.035954 1 C px 7 -1.000426 1 C px Vector 13 Occ=0.000000D+00 E= 6.804199D-01 MO Center= -1.0D-16, 8.5D-16, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.035954 1 C py 8 -1.000426 1 C py Vector 14 Occ=0.000000D+00 E= 9.064418D-01 MO Center= -7.1D-16, 5.4D-16, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.227258 1 C pz 19 0.868107 3 H s 15 -0.816033 2 N s 20 0.788705 3 H s 5 -0.709798 1 C pz 6 -0.633919 1 C s 18 -0.513471 2 N pz Vector 15 Occ=0.000000D+00 E= 9.495489D-01 MO Center= 8.6D-16, 1.4D-16, 9.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.176775 1 C s 15 -1.882739 2 N s 18 1.730227 2 N pz 20 -0.803075 3 H s 19 0.751418 3 H s 9 0.619581 1 C pz 14 -0.562387 2 N pz 5 0.515048 1 C pz Vector 16 Occ=0.000000D+00 E= 1.173250D+00 MO Center= -5.6D-16, -2.2D-15, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.230734 2 N py 13 -1.016176 2 N py 8 -0.600062 1 C py 16 0.318157 2 N px 12 -0.262692 2 N px 4 0.192578 1 C py 7 -0.155122 1 C px Vector 17 Occ=0.000000D+00 E= 1.173250D+00 MO Center= -3.1D-16, 8.1D-17, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.230734 2 N px 12 -1.016176 2 N px 7 -0.600062 1 C px 17 -0.318157 2 N py 13 0.262692 2 N py 3 0.192578 1 C px 8 0.155122 1 C py center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.00752468 moments of inertia (a.u.) ------------------ 31.591271186700 0.000000000000 0.000000000000 0.000000000000 31.591271186700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.082390 0.242025 0.242025 -1.566440 2 2 0 0 -8.009528 -4.004764 -4.004764 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.009528 -4.004764 -4.004764 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.199728 -13.655568 -13.655568 20.111408 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.898979 0.000000 -0.000000 0.759569 2 N 0.000000 0.000000 0.968168 -0.000000 0.000000 -0.738280 3 H 0.000000 0.000000 -2.949742 0.000000 -0.000000 -0.021289 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.807162 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 1.5 Time prior to 1st pass: 1.5 #quartets = 3.079D+03 #integrals = 7.551D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.3534756336 -1.24D+02 2.41D-02 3.24D-01 2.0 d= 0,ls=0.0,diis 2 -92.3753219730 -2.18D-02 1.73D-02 9.71D-02 2.0 d= 0,ls=0.0,diis 3 -92.3841232467 -8.80D-03 4.74D-03 1.35D-02 2.0 d= 0,ls=0.0,diis 4 -92.3852028355 -1.08D-03 1.28D-03 2.36D-03 2.1 d= 0,ls=0.0,diis 5 -92.3854344138 -2.32D-04 1.20D-04 4.22D-06 2.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.3854350210 -6.07D-07 1.12D-05 4.79D-08 2.2 d= 0,ls=0.0,diis 7 -92.3854350278 -6.79D-09 8.29D-07 2.88D-11 2.3 Total DFT energy = -92.385435027755 One electron energy = -185.732940351137 Coulomb energy = 74.996236825559 Exchange-Corr. energy = -13.050144215580 Nuclear repulsion energy = 31.401412713403 Numeric. integr. density = 14.000000006975 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.419530D+01 MO Center= -2.7D-17, -1.9D-15, 3.8D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985546 2 N s Vector 2 Occ=2.000000D+00 E=-1.011924D+01 MO Center= -1.4D-17, 2.9D-15, -4.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985456 1 C s Vector 3 Occ=2.000000D+00 E=-1.020212D+00 MO Center= 1.9D-16, -2.3D-13, 1.7D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.549695 2 N s 5 0.281798 1 C pz 14 -0.247028 2 N pz 10 -0.230583 2 N s 1 -0.218305 1 C s 11 0.190632 2 N s 2 0.178302 1 C s Vector 4 Occ=2.000000D+00 E=-5.568801D-01 MO Center= -3.4D-16, -4.8D-12, -1.2D+00, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.350447 1 C pz 6 -0.338031 1 C s 19 -0.290828 3 H s 9 0.205788 1 C pz 20 -0.195895 3 H s Vector 5 Occ=2.000000D+00 E=-4.623122D-01 MO Center= -1.0D-16, -4.1D-20, -2.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.417191 1 C px 12 0.407513 2 N px 16 0.264724 2 N px 7 0.240024 1 C px Vector 6 Occ=2.000000D+00 E=-4.623122D-01 MO Center= 4.1D-16, -1.0D-12, -2.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.417191 1 C py 13 0.407513 2 N py 17 0.264724 2 N py 8 0.240024 1 C py Vector 7 Occ=2.000000D+00 E=-3.143894D-01 MO Center= -7.6D-17, 1.1D-12, 7.2D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.466972 2 N pz 18 0.405075 2 N pz 15 0.368758 2 N s 9 0.199046 1 C pz 5 -0.187524 1 C pz Vector 8 Occ=0.000000D+00 E= 1.132323D-01 MO Center= 2.0D-16, 5.7D-13, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.704061 3 H s 6 1.674335 1 C s 9 -0.586100 1 C pz 5 -0.298014 1 C pz 15 -0.283264 2 N s 19 -0.159617 3 H s 18 0.150367 2 N pz Vector 9 Occ=0.000000D+00 E= 1.818088D-01 MO Center= 8.7D-16, -1.5D-21, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.074520 1 C px 16 -0.908080 2 N px 12 -0.378280 2 N px 3 0.266387 1 C px Vector 10 Occ=0.000000D+00 E= 1.818088D-01 MO Center= -2.1D-17, -1.2D-11, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.074520 1 C py 17 -0.908080 2 N py 13 -0.378280 2 N py 4 0.266387 1 C py Vector 11 Occ=0.000000D+00 E= 3.623564D-01 MO Center= -1.7D-15, 6.5D-11, -3.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.349141 2 N s 9 -3.245703 1 C pz 6 -2.877481 1 C s 20 -1.649618 3 H s 18 -0.852298 2 N pz 19 0.274233 3 H s Vector 12 Occ=0.000000D+00 E= 6.630029D-01 MO Center= -7.6D-16, -3.9D-11, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.023113 1 C py 8 -0.830193 1 C py 17 -0.267815 2 N py Vector 13 Occ=0.000000D+00 E= 6.630029D-01 MO Center= 8.9D-16, -1.7D-20, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.023113 1 C px 7 -0.830193 1 C px 16 -0.267815 2 N px Vector 14 Occ=0.000000D+00 E= 8.836976D-01 MO Center= 2.6D-16, -4.9D-12, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.802561 1 C s 15 -2.056070 2 N s 18 1.828611 2 N pz 20 -1.249420 3 H s 19 0.575340 3 H s 5 0.569173 1 C pz 14 -0.498903 2 N pz Vector 15 Occ=0.000000D+00 E= 9.450429D-01 MO Center= 9.1D-16, 2.5D-12, -9.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.315594 1 C pz 15 -1.122725 2 N s 19 1.050699 3 H s 20 0.605599 3 H s 5 -0.524579 1 C pz 18 -0.453856 2 N pz 6 -0.326179 1 C s Vector 16 Occ=0.000000D+00 E= 1.232092D+00 MO Center= 6.4D-16, 2.0D-11, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.340187 2 N py 13 -1.064976 2 N py 8 -0.810310 1 C py 4 0.359726 1 C py Vector 17 Occ=0.000000D+00 E= 1.232092D+00 MO Center= 8.7D-15, -2.7D-19, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.340187 2 N px 12 -1.064976 2 N px 7 -0.810310 1 C px 3 0.359726 1 C px center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.12354261 moments of inertia (a.u.) ------------------ 24.454786001256 0.000000000000 0.000000000000 0.000000000000 24.454786001256 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.052246 1.040317 1.040317 -3.132881 2 2 0 0 -7.535181 -3.767591 -3.767591 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -7.535181 -3.767591 -3.767591 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -6.857162 -11.803045 -11.803045 16.748929 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.863840 -0.000000 0.000000 2.453338 2 N 0.000000 0.000000 0.714259 0.000000 -0.000000 -2.416169 3 H 0.000000 0.000000 -2.949654 0.000000 -0.000000 -0.037169 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.385435 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 2.5 Time prior to 1st pass: 2.5 #quartets = 3.081D+03 #integrals = 7.553D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.1392707988 -1.29D+02 2.55D-02 4.70D-01 2.8 d= 0,ls=0.0,diis 2 -91.1707381780 -3.15D-02 2.24D-02 1.60D-01 2.8 d= 0,ls=0.0,diis 3 -91.1861795277 -1.54D-02 5.22D-03 1.09D-02 2.9 d= 0,ls=0.0,diis 4 -91.1871680700 -9.89D-04 1.02D-03 1.01D-03 2.9 d= 0,ls=0.0,diis 5 -91.1872585651 -9.05D-05 1.05D-04 5.07D-06 2.9 Resetting Diis d= 0,ls=0.0,diis 6 -91.1872593104 -7.45D-07 7.38D-06 1.07D-08 3.0 d= 0,ls=0.0,diis 7 -91.1872593125 -2.04D-09 5.77D-07 1.20D-11 3.0 Total DFT energy = -91.187259312473 One electron energy = -195.043911307015 Coulomb energy = 79.813382500346 Exchange-Corr. energy = -13.420757826016 Nuclear repulsion energy = 37.464027320211 Numeric. integr. density = 14.000001625607 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.423328D+01 MO Center= -4.5D-17, 1.1D-16, 2.4D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985671 2 N s Vector 2 Occ=2.000000D+00 E=-1.018393D+01 MO Center= 3.2D-17, 1.2D-18, -4.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984459 1 C s Vector 3 Occ=2.000000D+00 E=-9.399827D-01 MO Center= -1.0D-15, -1.2D-15, -4.5D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532640 2 N s 5 0.287637 1 C pz 1 -0.275982 1 C s 10 -0.269177 2 N s 14 -0.233358 2 N pz 11 0.177961 2 N s 2 0.165711 1 C s Vector 4 Occ=2.000000D+00 E=-5.450740D-01 MO Center= 4.1D-16, 1.1D-15, -8.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.421836 1 C py 13 0.409272 2 N py 17 0.193780 2 N py 8 0.172473 1 C py 3 0.158765 1 C px 12 0.154037 2 N px Vector 5 Occ=2.000000D+00 E=-5.450740D-01 MO Center= -3.8D-16, 1.4D-16, -8.8D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.421836 1 C px 12 0.409272 2 N px 16 0.193780 2 N px 7 0.172473 1 C px 4 -0.158765 1 C py 13 -0.154037 2 N py Vector 6 Occ=2.000000D+00 E=-5.280663D-01 MO Center= 7.6D-16, -2.0D-16, -1.2D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.382098 1 C pz 19 -0.290761 3 H s 6 -0.279277 1 C s 20 -0.234379 3 H s 9 0.194796 1 C pz Vector 7 Occ=2.000000D+00 E=-2.616251D-01 MO Center= -9.6D-18, 2.0D-16, 5.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.515668 2 N pz 18 0.407966 2 N pz 15 0.256951 2 N s 9 0.237918 1 C pz 5 -0.226458 1 C pz 1 0.155297 1 C s Vector 8 Occ=0.000000D+00 E= 1.244678D-01 MO Center= 2.4D-17, -4.5D-16, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.738424 3 H s 6 1.583331 1 C s 9 -0.707269 1 C pz 5 -0.321794 1 C pz 15 -0.225161 2 N s Vector 9 Occ=0.000000D+00 E= 2.501962D-01 MO Center= -9.8D-16, -4.4D-16, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.276544 1 C px 16 -0.955870 2 N px 8 0.566831 1 C py 17 -0.424440 2 N py 12 -0.320712 2 N px Vector 10 Occ=0.000000D+00 E= 2.501962D-01 MO Center= 2.0D-15, -4.6D-15, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.276544 1 C py 17 -0.955870 2 N py 7 -0.566831 1 C px 16 0.424440 2 N px 13 -0.320712 2 N py Vector 11 Occ=0.000000D+00 E= 3.724783D-01 MO Center= -3.3D-15, 4.4D-15, -1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.881454 2 N s 6 -3.606082 1 C s 9 -3.046484 1 C pz 20 -1.293913 3 H s 18 -0.575210 2 N pz 19 0.248538 3 H s 10 -0.151835 2 N s Vector 12 Occ=0.000000D+00 E= 6.511094D-01 MO Center= 2.0D-15, 5.6D-17, -4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978127 1 C px 16 -0.708360 2 N px 7 -0.427218 1 C px Vector 13 Occ=0.000000D+00 E= 6.511094D-01 MO Center= -3.8D-17, 1.4D-15, -4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.978127 1 C py 17 -0.708360 2 N py 8 -0.427218 1 C py Vector 14 Occ=0.000000D+00 E= 8.258644D-01 MO Center= -2.6D-16, -5.1D-16, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.038892 1 C s 15 -1.908479 2 N s 18 1.813011 2 N pz 20 -1.694177 3 H s 9 -0.854644 1 C pz 19 0.580202 3 H s 5 0.533474 1 C pz 14 -0.440133 2 N pz Vector 15 Occ=0.000000D+00 E= 9.752291D-01 MO Center= 2.7D-16, -6.8D-16, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.475600 1 C pz 15 -1.233940 2 N s 19 1.069691 3 H s 18 -0.661145 2 N pz 20 0.649918 3 H s 5 -0.484360 1 C pz 6 -0.316833 1 C s 2 0.183417 1 C s Vector 16 Occ=0.000000D+00 E= 1.292558D+00 MO Center= 3.0D-15, -1.9D-15, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.113293 1 C s 18 0.993126 2 N pz 20 0.779955 3 H s 6 -0.745817 1 C s 14 -0.572177 2 N pz 5 -0.548611 1 C pz 19 -0.482722 3 H s 9 0.306227 1 C pz 11 -0.162860 2 N s Vector 17 Occ=0.000000D+00 E= 1.339846D+00 MO Center= -3.0D-15, -2.2D-16, 4.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.373202 2 N px 12 -1.103869 2 N px 7 -1.001830 1 C px 3 0.577166 1 C px center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.23956055 moments of inertia (a.u.) ------------------ 18.426350958088 0.000000000000 0.000000000000 0.000000000000 18.426350958088 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.972495 1.863413 1.863413 -4.699321 2 2 0 0 -6.963604 -3.481802 -3.481802 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -6.963604 -3.481802 -3.481802 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -6.567362 -10.435605 -10.435605 14.303847 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.828700 0.000000 -0.000000 6.482474 2 N 0.000000 0.000000 0.460349 -0.000000 0.000000 -6.431513 3 H 0.000000 0.000000 -2.949565 -0.000000 0.000000 -0.050961 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 4 energy= -91.187259 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 3.2 Time prior to 1st pass: 3.2 #quartets = 3.081D+03 #integrals = 7.553D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -88.0650870306 -1.35D+02 5.58D-02 1.36D+00 3.7 d= 0,ls=0.0,diis 2 -88.1755146167 -1.10D-01 4.04D-02 1.25D-01 3.7 d= 0,ls=0.0,diis 3 -88.1788789117 -3.36D-03 1.86D-02 1.19D-01 3.7 d= 0,ls=0.0,diis 4 -88.1910466881 -1.22D-02 1.11D-03 2.30D-04 3.8 d= 0,ls=0.0,diis 5 -88.1910702520 -2.36D-05 3.31D-04 5.07D-05 3.8 Resetting Diis d= 0,ls=0.0,diis 6 -88.1910741211 -3.87D-06 6.41D-05 3.10D-06 3.9 d= 0,ls=0.0,diis 7 -88.1910744789 -3.58D-07 1.27D-05 2.87D-08 3.9 d= 0,ls=0.0,diis 8 -88.1910744798 -8.76D-10 1.01D-05 2.04D-08 4.0 d= 0,ls=0.0,diis 9 -88.1910744818 -2.00D-09 1.10D-06 9.23D-10 4.0 Total DFT energy = -88.191074481816 One electron energy = -206.145568534952 Coulomb energy = 84.751515252436 Exchange-Corr. energy = -13.798116539657 Nuclear repulsion energy = 47.001095340357 Numeric. integr. density = 13.999997917414 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.463857D+01 MO Center= -2.9D-17, 6.3D-17, 1.0D-01, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981555 2 N s Vector 2 Occ=2.000000D+00 E=-1.062055D+01 MO Center= -3.0D-17, -8.0D-17, -4.1D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.975538 1 C s Vector 3 Occ=2.000000D+00 E=-8.128323D-01 MO Center= -9.9D-14, -1.0D-13, -1.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.549652 2 N s 1 -0.284506 1 C s 10 -0.272820 2 N s 2 0.193398 1 C s 6 0.180196 1 C s 5 0.151088 1 C pz Vector 4 Occ=2.000000D+00 E=-7.301806D-01 MO Center= -1.4D-15, 1.4D-15, -1.5D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.349925 1 C py 13 -0.350512 2 N py 3 0.342618 1 C px 12 0.343193 2 N px Vector 5 Occ=2.000000D+00 E=-7.301806D-01 MO Center= 1.0D-13, 1.0D-13, -1.5D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.349925 1 C px 12 0.350512 2 N px 4 0.342618 1 C py 13 0.343193 2 N py Vector 6 Occ=2.000000D+00 E=-4.737815D-01 MO Center= 9.5D-16, 7.7D-16, -1.0D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.417110 1 C pz 19 -0.281615 3 H s 20 -0.260560 3 H s 9 0.230942 1 C pz 10 -0.172980 2 N s Vector 7 Occ=2.000000D+00 E=-1.161495D-01 MO Center= -5.8D-15, -5.8D-15, 2.9D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.551705 2 N pz 18 0.502088 2 N pz 5 -0.400135 1 C pz 20 0.316174 3 H s 1 0.281523 1 C s 9 0.202930 1 C pz 15 0.172103 2 N s Vector 8 Occ=0.000000D+00 E= 1.537812D-01 MO Center= 3.0D-17, -5.2D-18, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.807113 3 H s 6 -1.270400 1 C s 9 0.983342 1 C pz 5 0.482646 1 C pz 18 -0.260158 2 N pz 14 -0.215082 2 N pz Vector 9 Occ=0.000000D+00 E= 2.720388D-01 MO Center= 1.0D-14, 1.5D-15, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.652095 1 C px 16 -1.038778 2 N px 12 -0.313391 2 N px 8 0.249340 1 C py 17 -0.156776 2 N py Vector 10 Occ=0.000000D+00 E= 2.720388D-01 MO Center= -2.3D-16, 1.5D-15, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.652095 1 C py 17 -1.038778 2 N py 13 -0.313391 2 N py 7 -0.249340 1 C px 16 0.156776 2 N px Vector 11 Occ=0.000000D+00 E= 3.652978D-01 MO Center= -2.1D-14, -1.2D-14, 3.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 5.187561 2 N s 6 -4.455584 1 C s 9 -2.474088 1 C pz 20 -0.637054 3 H s 18 -0.387255 2 N pz 19 0.185092 3 H s 10 -0.153359 2 N s Vector 12 Occ=0.000000D+00 E= 6.439193D-01 MO Center= 9.6D-17, -1.1D-16, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.029898 2 N py 16 -0.894698 2 N px 4 -0.680421 1 C py 3 0.591099 1 C px 8 -0.211057 1 C py 7 0.183351 1 C px Vector 13 Occ=0.000000D+00 E= 6.439193D-01 MO Center= 1.3D-14, 1.1D-14, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.029898 2 N px 17 0.894698 2 N py 3 -0.680421 1 C px 4 -0.591099 1 C py 7 -0.211057 1 C px 8 -0.183351 1 C py Vector 14 Occ=0.000000D+00 E= 8.069907D-01 MO Center= -2.3D-16, -3.8D-16, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.743848 1 C s 9 -2.239862 1 C pz 20 -2.240400 3 H s 18 1.890098 2 N pz 15 -0.940769 2 N s 5 0.654740 1 C pz 19 0.510605 3 H s 14 -0.370966 2 N pz Vector 15 Occ=0.000000D+00 E= 9.879225D-01 MO Center= -6.5D-15, -6.5D-15, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.353165 1 C pz 15 -1.345179 2 N s 19 1.117947 3 H s 18 -0.637847 2 N pz 20 0.431869 3 H s 5 -0.368296 1 C pz 2 0.260754 1 C s 14 -0.238405 2 N pz Vector 16 Occ=0.000000D+00 E= 1.339228D+00 MO Center= -7.0D-15, -7.7D-15, 5.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.574233 2 N pz 2 0.957248 1 C s 14 -0.726490 2 N pz 9 -0.718940 1 C pz 19 -0.513173 3 H s 5 -0.469777 1 C pz 6 -0.290311 1 C s 20 0.189740 3 H s 1 -0.153152 1 C s Vector 17 Occ=0.000000D+00 E= 1.478589D+00 MO Center= -1.4D-15, 1.9D-15, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.099208 2 N py 13 -0.956434 2 N py 8 -0.935657 1 C py 16 -0.830285 2 N px 12 0.722441 2 N px 7 0.706748 1 C px 4 0.677005 1 C py 3 -0.511375 1 C px center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.35557848 moments of inertia (a.u.) ------------------ 13.505966057195 0.000000000000 0.000000000000 0.000000000000 13.505966057195 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.740235 2.762763 2.762763 -6.265762 2 2 0 0 -6.331233 -3.165616 -3.165616 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -6.331233 -3.165616 -3.165616 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -7.309849 -10.043006 -10.043006 12.776164 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.793560 -0.000000 -0.000000 15.348651 2 N 0.000000 0.000000 0.206440 0.000000 0.000000 -15.304755 3 H 0.000000 0.000000 -2.949477 0.000000 0.000000 -0.043896 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -88.191074 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 4.2 Time prior to 1st pass: 4.2 #quartets = 3.080D+03 #integrals = 2.228D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -87.2365194744 -1.33D+02 2.11D-01 1.62D+01 4.4 d= 0,ls=0.0,diis 2 -88.1011063552 -8.65D-01 7.23D-02 8.99D-02 4.4 d= 0,ls=0.0,diis 3 -88.0712970326 2.98D-02 3.42D-02 3.75D-01 4.4 d= 0,ls=0.0,diis 4 -88.1304896525 -5.92D-02 5.42D-03 2.96D-03 4.5 d= 0,ls=0.0,diis 5 -88.1309163744 -4.27D-04 1.63D-03 8.27D-04 4.5 Resetting Diis d= 0,ls=0.0,diis 6 -88.1309764518 -6.01D-05 3.13D-04 1.32D-04 4.5 d= 0,ls=0.0,diis 7 -88.1309924610 -1.60D-05 4.78D-04 7.27D-06 4.6 d= 0,ls=0.0,diis 8 -88.1309896232 2.84D-06 3.12D-04 2.53D-05 4.6 d= 0,ls=0.0,diis 9 -88.1309934233 -3.80D-06 3.20D-05 5.53D-07 4.6 d= 0,ls=0.0,diis 10 -88.1309934826 -5.93D-08 9.24D-06 1.96D-08 4.7 Total DFT energy = -88.130993482576 One electron energy = -202.875923844697 Coulomb energy = 82.376374736937 Exchange-Corr. energy = -13.582817880130 Nuclear repulsion energy = 45.951373505314 Numeric. integr. density = 13.999995619271 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.484179D+01 MO Center= -5.2D-05, 1.3D-03, -2.0D-02, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981905 2 N s Vector 2 Occ=2.000000D+00 E=-1.072669D+01 MO Center= -5.2D-03, -4.9D-02, 4.9D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.978243 1 C s Vector 3 Occ=2.000000D+00 E=-9.173521D-01 MO Center= -2.7D-04, -7.8D-04, 2.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.679927 2 N s 10 -0.299209 2 N s 1 -0.252947 1 C s 5 -0.198118 1 C pz 11 0.186560 2 N s 2 0.160459 1 C s Vector 4 Occ=2.000000D+00 E=-8.202901D-01 MO Center= -2.3D-03, -2.1D-02, 1.8D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.543749 2 N py 4 0.431728 1 C py 17 0.156012 2 N py Vector 5 Occ=2.000000D+00 E=-8.202055D-01 MO Center= -2.1D-03, -1.8D-02, 1.8D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.546575 2 N px 3 0.433976 1 C px 16 0.156792 2 N px Vector 6 Occ=2.000000D+00 E=-3.918279D-01 MO Center= -3.2D-05, 7.8D-04, -6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.378443 3 H s 14 0.361570 2 N pz 18 0.327188 2 N pz 6 0.324717 1 C s 15 -0.254109 2 N s 1 -0.247129 1 C s 19 -0.220731 3 H s 5 -0.161165 1 C pz Vector 7 Occ=2.000000D+00 E=-1.864691D-01 MO Center= -8.3D-03, -8.0D-02, 6.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.647776 1 C s 5 0.511573 1 C pz 15 -0.321653 2 N s 20 0.309517 3 H s 9 0.296617 1 C pz 14 -0.173262 2 N pz 10 0.170380 2 N s Vector 8 Occ=0.000000D+00 E=-1.959773D-02 MO Center= 3.9D-04, 4.7D-03, -9.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.762233 3 H s 15 -0.581965 2 N s 14 0.508050 2 N pz 18 0.493921 2 N pz 5 -0.408073 1 C pz 19 0.215338 3 H s 1 -0.197984 1 C s 9 -0.190156 1 C pz Vector 9 Occ=0.000000D+00 E= 3.045571D-01 MO Center= -8.4D-03, -8.2D-02, 7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.613301 1 C py 17 -1.002958 2 N py 13 -0.329051 2 N py 9 0.174786 1 C pz 7 0.161333 1 C px Vector 10 Occ=0.000000D+00 E= 3.046928D-01 MO Center= -8.0D-03, -7.7D-02, 7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.622647 1 C px 16 -1.007958 2 N px 12 -0.330832 2 N px 8 -0.162288 1 C py Vector 11 Occ=0.000000D+00 E= 3.755172D-01 MO Center= 4.7D-03, 4.9D-02, 1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -5.151413 2 N s 6 4.887692 1 C s 9 -2.316684 1 C pz 18 -0.609973 2 N pz 20 -0.267360 3 H s 8 0.232996 1 C py Vector 12 Occ=0.000000D+00 E= 5.710344D-01 MO Center= 6.0D-04, 7.8D-03, -8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.381540 2 N px 3 -0.876005 1 C px 7 -0.287540 1 C px Vector 13 Occ=0.000000D+00 E= 5.724024D-01 MO Center= -3.2D-03, -3.1D-02, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.379651 2 N py 4 -0.861918 1 C py 8 -0.305499 1 C py 9 0.179841 1 C pz Vector 14 Occ=0.000000D+00 E= 6.187970D-01 MO Center= -1.1D-02, -1.1D-01, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.904949 1 C s 18 -1.613346 2 N pz 15 -1.300410 2 N s 9 0.838848 1 C pz 20 -0.612141 3 H s 5 -0.602324 1 C pz 14 0.320023 2 N pz 19 0.263569 3 H s Vector 15 Occ=0.000000D+00 E= 8.956900D-01 MO Center= -1.6D-03, -1.5D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.249723 3 H s 19 1.177173 3 H s 9 -0.591521 1 C pz 6 0.319387 1 C s 5 0.301408 1 C pz 2 0.255808 1 C s 15 -0.231235 2 N s 18 -0.224549 2 N pz Vector 16 Occ=0.000000D+00 E= 1.398383D+00 MO Center= 7.3D-03, 7.5D-02, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.333448 2 N py 8 -1.170084 1 C py 13 -1.128110 2 N py 4 0.840972 1 C py 18 -0.336857 2 N pz 5 0.248199 1 C pz 2 0.236314 1 C s Vector 17 Occ=0.000000D+00 E= 1.401763D+00 MO Center= -3.3D-03, -3.1D-02, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.369277 2 N px 7 -1.224972 1 C px 12 -1.158982 2 N px 3 0.890712 1 C px center of mass -------------- x = -0.00442038 y = -0.04035270 z = 0.28634073 moments of inertia (a.u.) ------------------ 17.424112391807 -0.006509613055 0.078957018539 -0.006509613055 17.360577868567 0.769227064726 0.078957018539 0.769227064726 0.064854950505 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.009165 0.034432 0.034432 -0.059699 1 0 1 0 0.090664 0.317811 0.317811 -0.544957 1 0 0 1 -0.844971 -1.624524 -1.624524 2.404077 2 2 0 0 -6.693290 -3.346942 -3.346942 0.000594 2 1 1 0 -0.002701 -0.004182 -0.004182 0.005664 2 1 0 1 0.030213 0.043393 0.043393 -0.056573 2 0 2 0 -6.719354 -3.386721 -3.386721 0.054089 2 0 1 1 0.295596 0.418173 0.418173 -0.540750 2 0 0 2 -9.734215 -11.918456 -11.918456 14.102697 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.009950 -0.094873 0.947630 0.143056 1.413581 -14.488571 2 N 0.000000 0.003460 -0.047474 -0.142433 -1.407262 14.563001 3 H 0.000000 0.000059 -2.949390 -0.000623 -0.006319 -0.074430 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -88.130993 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 4.8 Time prior to 1st pass: 4.8 #quartets = 3.081D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -88.1453954793 -1.34D+02 1.25D-02 6.39D-02 5.6 d= 0,ls=0.0,diis 2 -88.1508235241 -5.43D-03 2.50D-03 9.30D-04 5.6 d= 0,ls=0.0,diis 3 -88.1507229261 1.01D-04 2.17D-03 1.70D-03 5.6 d= 0,ls=0.0,diis 4 -88.1509380522 -2.15D-04 4.75D-04 6.69D-05 5.7 d= 0,ls=0.0,diis 5 -88.1509463402 -8.29D-06 1.44D-04 2.65D-06 5.7 Resetting Diis d= 0,ls=0.0,diis 6 -88.1509466399 -3.00D-07 2.50D-05 1.82D-07 5.7 d= 0,ls=0.0,diis 7 -88.1509466599 -2.00D-08 8.64D-06 3.82D-09 5.8 Total DFT energy = -88.150946659908 One electron energy = -203.705511127577 Coulomb energy = 82.888883659137 Exchange-Corr. energy = -13.622675719597 Nuclear repulsion energy = 46.288356528129 Numeric. integr. density = 13.999994932586 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.482074D+01 MO Center= -2.4D-03, -2.3D-02, -2.9D-02, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981868 2 N s Vector 2 Occ=2.000000D+00 E=-1.070087D+01 MO Center= -4.4D-03, -4.2D-02, 4.9D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.978457 1 C s Vector 3 Occ=2.000000D+00 E=-9.133675D-01 MO Center= -2.4D-03, -2.4D-02, -1.3D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.685680 2 N s 10 -0.296705 2 N s 1 -0.244345 1 C s 5 -0.191871 1 C pz 11 0.185869 2 N s 2 0.156336 1 C s Vector 4 Occ=2.000000D+00 E=-8.085353D-01 MO Center= -3.2D-03, -3.1D-02, 1.7D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.528489 2 N py 4 0.414756 1 C py 17 0.158925 2 N py Vector 5 Occ=2.000000D+00 E=-8.085353D-01 MO Center= -3.2D-03, -3.1D-02, 1.7D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.528883 2 N px 3 0.415065 1 C px 16 0.159043 2 N px Vector 6 Occ=2.000000D+00 E=-4.120526D-01 MO Center= -4.0D-05, -1.2D-03, -6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.369597 2 N pz 20 -0.368687 3 H s 6 0.356227 1 C s 18 0.313957 2 N pz 1 -0.255789 1 C s 15 -0.250918 2 N s 19 -0.238946 3 H s 5 -0.183050 1 C pz Vector 7 Occ=2.000000D+00 E=-1.723921D-01 MO Center= -5.4D-03, -5.2D-02, 7.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.644814 1 C s 5 0.524306 1 C pz 15 -0.316269 2 N s 9 0.311314 1 C pz 20 0.279531 3 H s 14 -0.190214 2 N pz 10 0.173348 2 N s Vector 8 Occ=0.000000D+00 E= 1.768687D-02 MO Center= 1.4D-03, 1.2D-02, -9.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.888152 3 H s 15 -0.699805 2 N s 18 0.551165 2 N pz 14 0.500908 2 N pz 5 -0.387830 1 C pz 1 -0.195236 1 C s 9 -0.193742 1 C pz 19 0.193282 3 H s Vector 9 Occ=0.000000D+00 E= 3.110429D-01 MO Center= -5.6D-03, -5.3D-02, 7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.161765 1 C px 8 1.149462 1 C py 16 -0.726192 2 N px 17 -0.718501 2 N py 12 -0.233582 2 N px 13 -0.231108 2 N py Vector 10 Occ=0.000000D+00 E= 3.110429D-01 MO Center= -5.6D-03, -5.3D-02, 7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.161123 1 C py 7 1.150444 1 C px 17 0.725790 2 N py 16 -0.719115 2 N px 13 0.233453 2 N py 12 -0.231306 2 N px Vector 11 Occ=0.000000D+00 E= 3.803565D-01 MO Center= -2.9D-03, -2.8D-02, 9.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -5.128864 2 N s 6 4.904444 1 C s 9 -2.344840 1 C pz 18 -0.647587 2 N pz 20 -0.304715 3 H s Vector 12 Occ=0.000000D+00 E= 5.726060D-01 MO Center= -2.1D-03, -2.1D-02, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.985543 2 N px 17 0.984200 2 N py 3 -0.619389 1 C px 4 -0.618545 1 C py 7 -0.206158 1 C px 8 -0.205877 1 C py Vector 13 Occ=0.000000D+00 E= 5.726060D-01 MO Center= -2.1D-03, -2.1D-02, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.985040 2 N px 17 -0.985000 2 N py 3 -0.619073 1 C px 4 0.619047 1 C py 7 -0.206053 1 C px 8 0.206044 1 C py Vector 14 Occ=0.000000D+00 E= 6.231891D-01 MO Center= -5.1D-03, -4.9D-02, 6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.093121 1 C s 18 -1.661468 2 N pz 15 -1.452124 2 N s 9 0.734200 1 C pz 20 -0.722316 3 H s 5 -0.605644 1 C pz 14 0.339868 2 N pz 19 0.300602 3 H s Vector 15 Occ=0.000000D+00 E= 8.817939D-01 MO Center= 1.9D-03, 1.7D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.226857 3 H s 19 1.137172 3 H s 9 -0.741720 1 C pz 6 0.374743 1 C s 5 0.330343 1 C pz 15 -0.313094 2 N s 2 0.273764 1 C s 14 0.173650 2 N pz Vector 16 Occ=0.000000D+00 E= 1.411465D+00 MO Center= -3.7D-03, -3.6D-02, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.023887 2 N py 8 -0.919860 1 C py 16 0.899351 2 N px 13 -0.874569 2 N py 7 -0.807976 1 C px 12 -0.768195 2 N px 4 0.677323 1 C py 3 0.594939 1 C px Vector 17 Occ=0.000000D+00 E= 1.411465D+00 MO Center= -3.7D-03, -3.6D-02, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.024742 2 N px 7 -0.920628 1 C px 17 -0.898874 2 N py 12 -0.875300 2 N px 8 0.807548 1 C py 13 0.767787 2 N py 3 0.677888 1 C px 4 -0.594624 1 C py center of mass -------------- x = -0.00579975 y = -0.05615718 z = 0.28080912 moments of inertia (a.u.) ------------------ 15.842422538432 -0.002386952144 0.063309530246 -0.002386952144 15.820187735936 0.596457218109 0.063309530246 0.596457218109 0.022741517192 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.004043 0.039652 0.039652 -0.075260 1 0 1 0 0.038094 0.384183 0.384183 -0.730273 1 0 0 1 -1.010432 -1.729187 -1.729187 2.447942 2 2 0 0 -6.633300 -3.316950 -3.316950 0.000600 2 1 1 0 -0.000805 -0.003285 -0.003285 0.005765 2 1 0 1 0.016451 0.039200 0.039200 -0.061948 2 0 2 0 -6.640853 -3.348138 -3.348138 0.055423 2 0 1 1 0.156525 0.371933 0.371933 -0.587340 2 0 0 2 -9.563587 -11.091486 -11.091486 12.619385 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.008417 -0.080817 0.934873 0.058695 0.552986 -14.666945 2 N -0.004418 -0.043141 -0.064409 -0.058990 -0.555759 14.740508 3 H 0.006171 0.056621 -2.710429 0.000294 0.002773 -0.073562 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -88.150947 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 6.0 Time prior to 1st pass: 6.0 #quartets = 3.080D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.4379046834 -1.26D+02 7.02D-02 2.23D+00 6.3 d= 0,ls=0.0,diis 2 -91.6691551353 -2.31D-01 3.15D-02 1.03D-01 6.4 d= 0,ls=0.0,diis 3 -91.6753611783 -6.21D-03 9.45D-03 6.79D-02 6.4 d= 0,ls=0.0,diis 4 -91.6830140817 -7.65D-03 2.64D-03 2.16D-03 6.4 d= 0,ls=0.0,diis 5 -91.6832161053 -2.02D-04 9.84D-04 1.09D-04 6.5 Resetting Diis d= 0,ls=0.0,diis 6 -91.6832313852 -1.53D-05 2.29D-04 1.79D-06 6.5 d= 0,ls=0.0,diis 7 -91.6832319720 -5.87D-07 2.78D-05 1.54D-08 6.5 d= 0,ls=0.0,diis 8 -91.6832319803 -8.32D-09 6.36D-06 3.07D-09 6.6 Total DFT energy = -91.683231980281 One electron energy = -190.470210413227 Coulomb energy = 77.384985630204 Exchange-Corr. energy = -13.192098141635 Nuclear repulsion energy = 34.594090944378 Numeric. integr. density = 13.999999113189 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428845D+01 MO Center= 7.5D-04, 4.0D-03, -1.7D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985387 2 N s Vector 2 Occ=2.000000D+00 E=-1.009437D+01 MO Center= -7.0D-04, -1.1D-02, 5.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.986565 1 C s Vector 3 Occ=2.000000D+00 E=-1.005683D+00 MO Center= 2.8D-04, -8.8D-04, 7.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538657 2 N s 5 -0.275222 1 C pz 10 -0.263596 2 N s 1 -0.232501 1 C s 14 0.214894 2 N pz 11 0.209152 2 N s 2 0.161536 1 C s Vector 4 Occ=2.000000D+00 E=-5.710243D-01 MO Center= 2.0D-03, 1.6D-02, -7.8D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.429164 2 N pz 15 -0.314909 2 N s 18 0.275708 2 N pz 20 -0.250324 3 H s 19 -0.249049 3 H s 5 -0.155375 1 C pz Vector 5 Occ=2.000000D+00 E=-5.254330D-01 MO Center= 2.7D-04, -9.6D-04, 7.9D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.342954 2 N px 13 0.334496 2 N py 3 0.260692 1 C px 4 0.254263 1 C py 16 0.246653 2 N px 17 0.240570 2 N py Vector 6 Occ=2.000000D+00 E=-5.254330D-01 MO Center= 2.7D-04, -9.6D-04, 7.9D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.342897 2 N py 12 0.334578 2 N px 4 -0.260649 1 C py 3 0.254326 1 C px 17 -0.246613 2 N py 16 0.240629 2 N px Vector 7 Occ=2.000000D+00 E=-2.025509D-01 MO Center= -1.6D-03, -2.0D-02, 1.0D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.883953 1 C s 5 0.409485 1 C pz 15 -0.274107 2 N s 9 0.200156 1 C pz 14 -0.153684 2 N pz Vector 8 Occ=0.000000D+00 E=-1.557152D-02 MO Center= 3.1D-03, 2.8D-02, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.089597 3 H s 18 0.561977 2 N pz 15 -0.512531 2 N s 14 0.344612 2 N pz 19 0.247889 3 H s 6 -0.241639 1 C s Vector 9 Occ=0.000000D+00 E= 2.648318D-01 MO Center= -7.1D-04, -1.1D-02, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.916041 1 C px 8 -0.828074 1 C py 16 -0.726689 2 N px 17 0.656905 2 N py 12 -0.234271 2 N px 3 0.228545 1 C px 13 0.211774 2 N py 4 -0.206598 1 C py Vector 10 Occ=0.000000D+00 E= 2.648318D-01 MO Center= -7.1D-04, -1.1D-02, 5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.915821 1 C py 7 0.828207 1 C px 17 -0.726514 2 N py 16 -0.657010 2 N px 13 -0.234214 2 N py 4 0.228490 1 C py 12 -0.211808 2 N px 3 0.206631 1 C px Vector 11 Occ=0.000000D+00 E= 4.013645D-01 MO Center= -4.6D-04, -8.4D-03, 4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.081254 2 N s 6 -3.677523 1 C s 9 2.473450 1 C pz 18 0.700056 2 N pz 19 0.218050 3 H s Vector 12 Occ=0.000000D+00 E= 6.722400D-01 MO Center= -2.9D-05, -4.0D-03, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.839048 1 C py 17 -0.526948 2 N py 8 -0.519629 1 C py 3 -0.421256 1 C px 16 0.264561 2 N px 7 0.260887 1 C px 13 0.222992 2 N py Vector 13 Occ=0.000000D+00 E= 6.722400D-01 MO Center= -2.9D-05, -4.0D-03, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.839203 1 C px 16 -0.527045 2 N px 7 -0.519725 1 C px 4 0.421136 1 C py 17 -0.264486 2 N py 8 -0.260813 1 C py 12 0.223033 2 N px Vector 14 Occ=0.000000D+00 E= 7.129593D-01 MO Center= 2.1D-03, 1.7D-02, -8.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.019450 1 C s 15 -2.539858 2 N s 18 -1.821568 2 N pz 20 -1.341620 3 H s 19 0.761533 3 H s 9 -0.711455 1 C pz 5 -0.485708 1 C pz 14 0.324805 2 N pz Vector 15 Occ=0.000000D+00 E= 8.852676D-01 MO Center= 5.0D-05, -3.2D-03, 1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.264193 1 C s 19 -0.872100 3 H s 15 -0.826350 2 N s 18 -0.803073 2 N pz 20 0.583257 3 H s 5 -0.575950 1 C pz 9 0.515057 1 C pz 2 -0.444762 1 C s Vector 16 Occ=0.000000D+00 E= 1.248178D+00 MO Center= 2.5D-04, -1.2D-03, 8.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.089042 2 N py 13 -0.861454 2 N py 8 -0.832131 1 C py 16 -0.767425 2 N px 12 0.607049 2 N px 7 0.586386 1 C px 4 0.488768 1 C py 3 -0.344424 1 C px Vector 17 Occ=0.000000D+00 E= 1.248178D+00 MO Center= 2.5D-04, -1.2D-03, 8.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.089234 2 N px 12 -0.861606 2 N px 7 -0.832278 1 C px 17 0.767225 2 N py 13 -0.606890 2 N py 8 -0.586232 1 C py 3 0.488854 1 C px 4 0.344334 1 C py center of mass -------------- x = 0.00037672 y = -0.00313122 z = 0.21393544 moments of inertia (a.u.) ------------------ 21.548187726685 -0.000863404494 0.042504158084 -0.000863404494 21.539383738356 0.437536681971 0.042504158084 0.437536681971 0.008971737835 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.003344 -0.002396 -0.002396 0.008135 1 0 1 0 0.034419 0.024403 0.024403 -0.014386 1 0 0 1 -1.694415 -1.619841 -1.619841 1.545268 2 2 0 0 -7.450636 -3.725349 -3.725349 0.000063 2 1 1 0 0.000041 -0.000273 -0.000273 0.000587 2 1 0 1 -0.001806 0.013311 0.013311 -0.028428 2 0 2 0 -7.450464 -3.728306 -3.728306 0.006147 2 0 1 1 -0.006711 0.148377 0.148377 -0.303465 2 0 0 2 -7.221584 -11.126572 -11.126572 15.031559 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.001330 -0.020701 1.078860 0.008909 0.091713 -4.514924 2 N 0.001424 0.007650 -0.316808 -0.009155 -0.094242 4.639404 3 H 0.006147 0.056269 -2.710232 0.000246 0.002529 -0.124481 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -91.683232 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 6.7 Time prior to 1st pass: 6.8 #quartets = 3.078D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6193952291 -1.21D+02 3.90D-02 7.88D-01 7.1 d= 0,ls=0.0,diis 2 -92.6707886494 -5.14D-02 1.44D-02 1.53D-01 7.2 d= 0,ls=0.0,diis 3 -92.6817729237 -1.10D-02 7.13D-03 5.10D-02 7.2 d= 0,ls=0.0,diis 4 -92.6859647347 -4.19D-03 3.28D-03 6.69D-03 7.2 d= 0,ls=0.0,diis 5 -92.6866626494 -6.98D-04 1.82D-04 1.17D-05 7.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.6866642877 -1.64D-06 1.97D-05 5.98D-08 7.3 d= 0,ls=0.0,diis 7 -92.6866642968 -9.16D-09 2.13D-06 3.43D-10 7.4 Total DFT energy = -92.686664296845 One electron energy = -180.126643045636 Coulomb energy = 72.010594469990 Exchange-Corr. energy = -12.806349933787 Nuclear repulsion energy = 28.235734212587 Numeric. integr. density = 14.000000079017 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.426904D+01 MO Center= 2.8D-03, 2.7D-02, -3.0D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984851 2 N s Vector 2 Occ=2.000000D+00 E=-1.009381D+01 MO Center= 2.4D-03, 2.4D-02, 6.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985053 1 C s Vector 3 Occ=2.000000D+00 E=-1.024752D+00 MO Center= 2.7D-03, 2.6D-02, 2.6D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566296 2 N s 5 -0.250382 1 C pz 10 -0.223081 2 N s 11 0.210354 2 N s 14 0.195095 2 N pz 2 0.176084 1 C s 1 -0.170608 1 C s Vector 4 Occ=2.000000D+00 E=-6.313657D-01 MO Center= 3.0D-03, 2.8D-02, -8.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.396985 2 N pz 15 -0.301870 2 N s 18 0.291023 2 N pz 19 -0.256079 3 H s 20 -0.179112 3 H s Vector 5 Occ=2.000000D+00 E=-4.338647D-01 MO Center= 2.7D-03, 2.6D-02, -1.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.319626 2 N py 12 0.313847 2 N px 17 0.296633 2 N py 16 0.291270 2 N px 4 0.227987 1 C py 3 0.223865 1 C px Vector 6 Occ=2.000000D+00 E=-4.338647D-01 MO Center= 2.7D-03, 2.6D-02, -1.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.319627 2 N px 13 -0.313846 2 N py 16 0.296634 2 N px 17 -0.291270 2 N py 3 0.227988 1 C px 4 -0.223865 1 C py Vector 7 Occ=2.000000D+00 E=-2.500961D-01 MO Center= 2.3D-03, 2.3D-02, 1.0D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.891379 1 C s 5 0.382389 1 C pz 15 -0.327773 2 N s 9 0.181297 1 C pz 1 -0.155843 1 C s Vector 8 Occ=0.000000D+00 E= 3.197908D-02 MO Center= 3.2D-03, 3.0D-02, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.288925 3 H s 15 -0.678325 2 N s 18 0.658135 2 N pz 6 -0.325324 1 C s 14 0.291728 2 N pz 19 0.227615 3 H s Vector 9 Occ=0.000000D+00 E= 1.456861D-01 MO Center= 2.5D-03, 2.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634399 1 C px 8 0.634618 1 C py 16 -0.521300 2 N px 17 -0.521480 2 N py 3 0.289347 1 C px 4 0.289447 1 C py 12 -0.231208 2 N px 13 -0.231288 2 N py Vector 10 Occ=0.000000D+00 E= 1.456861D-01 MO Center= 2.5D-03, 2.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634621 1 C px 8 -0.634398 1 C py 16 -0.521482 2 N px 17 0.521299 2 N py 3 0.289448 1 C px 4 -0.289347 1 C py 12 -0.231289 2 N px 13 0.231208 2 N py Vector 11 Occ=0.000000D+00 E= 4.095414D-01 MO Center= 2.4D-03, 2.4D-02, 7.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.138255 2 N s 6 2.914434 1 C s 9 -2.377264 1 C pz 18 -0.996952 2 N pz 19 -0.205799 3 H s 2 -0.151311 1 C s Vector 12 Occ=0.000000D+00 E= 7.259626D-01 MO Center= 2.4D-03, 2.5D-02, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.716032 1 C px 4 0.714767 1 C py 7 -0.657871 1 C px 8 -0.656709 1 C py Vector 13 Occ=0.000000D+00 E= 7.259626D-01 MO Center= 2.4D-03, 2.5D-02, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.714770 1 C px 4 -0.716030 1 C py 7 -0.656712 1 C px 8 0.657869 1 C py Vector 14 Occ=0.000000D+00 E= 7.299599D-01 MO Center= 3.2D-03, 2.9D-02, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.914798 1 C s 15 -1.659367 2 N s 18 -1.401482 2 N pz 20 -1.396452 3 H s 19 0.992759 3 H s 9 -0.853481 1 C pz 5 -0.452589 1 C pz 2 0.221753 1 C s 14 0.197085 2 N pz Vector 15 Occ=0.000000D+00 E= 9.606526D-01 MO Center= 2.3D-03, 2.4D-02, 8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.011079 1 C s 18 -1.135076 2 N pz 15 -1.058081 2 N s 2 -0.789330 1 C s 5 -0.768731 1 C pz 19 -0.496624 3 H s Vector 16 Occ=0.000000D+00 E= 1.128996D+00 MO Center= 2.7D-03, 2.7D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.908240 2 N px 17 0.908344 2 N py 12 -0.732849 2 N px 13 -0.732933 2 N py 7 -0.534856 1 C px 8 -0.534917 1 C py 3 0.229939 1 C px 4 0.229966 1 C py Vector 17 Occ=0.000000D+00 E= 1.128996D+00 MO Center= 2.7D-03, 2.7D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.908347 2 N px 17 -0.908238 2 N py 12 -0.732936 2 N px 13 0.732847 2 N py 7 -0.534919 1 C px 8 0.534855 1 C py 3 0.229967 1 C px 4 -0.229939 1 C py center of mass -------------- x = 0.00497213 y = 0.04887053 z = 0.14584278 moments of inertia (a.u.) ------------------ 29.290043524567 -0.000028851283 0.011360900485 -0.000028851283 29.289859035563 0.074382297276 0.011360900485 0.074382297276 0.000193302298 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000587 -0.034786 -0.034786 0.070159 1 0 1 0 0.003840 -0.341971 -0.341971 0.687783 1 0 0 1 -1.513144 -1.069569 -1.069569 0.625995 2 2 0 0 -8.075690 -4.038022 -4.038022 0.000354 2 1 1 0 0.000049 -0.001708 -0.001708 0.003465 2 1 0 1 -0.007894 -0.001918 -0.001918 -0.004057 2 0 2 0 -8.075314 -4.054611 -4.054611 0.033909 2 0 1 1 -0.076374 -0.030012 -0.030012 -0.016349 2 0 0 2 -7.342371 -12.959111 -12.959111 18.575851 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.004555 0.046139 1.221514 0.000418 0.002737 -1.077819 2 N 0.005250 0.050689 -0.570397 -0.000453 -0.002965 1.167554 3 H 0.006080 0.056124 -2.710314 0.000035 0.000228 -0.089735 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.686664 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 7.5 Time prior to 1st pass: 7.5 #quartets = 3.072D+03 #integrals = 1.731D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8451164622 -1.17D+02 2.31D-02 4.08D-01 7.9 d= 0,ls=0.0,diis 2 -92.8750042604 -2.99D-02 1.09D-02 6.82D-02 7.9 d= 0,ls=0.0,diis 3 -92.8755421501 -5.38D-04 7.90D-03 6.15D-02 8.0 d= 0,ls=0.0,diis 4 -92.8807822777 -5.24D-03 2.66D-03 7.75D-03 8.0 d= 0,ls=0.0,diis 5 -92.8817129867 -9.31D-04 8.86D-05 1.86D-06 8.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8817132613 -2.75D-07 1.04D-05 8.41D-08 8.1 d= 0,ls=0.0,diis 7 -92.8817132714 -1.01D-08 1.13D-06 1.45D-10 8.1 Total DFT energy = -92.881713271394 One electron energy = -172.939919452889 Coulomb energy = 68.261637085130 Exchange-Corr. energy = -12.584667371277 Nuclear repulsion energy = 24.381236467643 Numeric. integr. density = 14.000001529476 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428900D+01 MO Center= 3.2D-03, 2.9D-02, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984609 2 N s Vector 2 Occ=2.000000D+00 E=-1.016565D+01 MO Center= 3.2D-03, 2.9D-02, 7.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984642 1 C s Vector 3 Occ=2.000000D+00 E=-9.583179D-01 MO Center= 3.2D-03, 2.9D-02, -1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611733 2 N s 10 -0.212757 2 N s 11 0.208960 2 N s 5 -0.197667 1 C pz 2 0.157745 1 C s Vector 4 Occ=2.000000D+00 E=-6.682724D-01 MO Center= 3.2D-03, 2.9D-02, -7.5D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.392767 2 N pz 18 0.283570 2 N pz 19 -0.264956 3 H s 15 -0.242128 2 N s 6 0.163203 1 C s Vector 5 Occ=2.000000D+00 E=-3.760751D-01 MO Center= 3.2D-03, 2.9D-02, -1.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.320320 2 N px 17 -0.319939 2 N py 12 0.306195 2 N px 13 -0.305832 2 N py 3 0.204801 1 C px 4 -0.204558 1 C py Vector 6 Occ=2.000000D+00 E=-3.760751D-01 MO Center= 3.2D-03, 2.9D-02, -1.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.319939 2 N px 17 0.320320 2 N py 12 0.305832 2 N px 13 0.306195 2 N py 3 0.204558 1 C px 4 0.204801 1 C py Vector 7 Occ=2.000000D+00 E=-2.976981D-01 MO Center= 3.2D-03, 2.9D-02, 1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.850461 1 C s 5 0.357085 1 C pz 15 -0.340338 2 N s 9 0.174203 1 C pz 1 -0.167633 1 C s Vector 8 Occ=0.000000D+00 E= 4.396166D-02 MO Center= 3.2D-03, 2.9D-02, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.504247 1 C px 8 0.503203 1 C py 16 -0.404477 2 N px 17 -0.403640 2 N py 3 0.319469 1 C px 4 0.318808 1 C py 12 -0.233255 2 N px 13 -0.232772 2 N py Vector 9 Occ=0.000000D+00 E= 4.396167D-02 MO Center= 3.2D-03, 2.9D-02, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.503203 1 C px 8 -0.504247 1 C py 16 -0.403640 2 N px 17 0.404477 2 N py 3 0.318808 1 C px 4 -0.319469 1 C py 12 -0.232772 2 N px 13 0.233255 2 N py Vector 10 Occ=0.000000D+00 E= 9.179217D-02 MO Center= 3.2D-03, 3.0D-02, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.522408 3 H s 15 -1.067368 2 N s 18 0.663564 2 N pz 14 0.232320 2 N pz 19 0.179167 3 H s 6 -0.173728 1 C s 5 -0.161619 1 C pz Vector 11 Occ=0.000000D+00 E= 4.193219D-01 MO Center= 3.2D-03, 2.9D-02, 8.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.354191 1 C s 15 -2.291054 2 N s 9 -2.228441 1 C pz 18 -1.366457 2 N pz 20 -0.477270 3 H s 14 -0.179785 2 N pz Vector 12 Occ=0.000000D+00 E= 6.713885D-01 MO Center= 3.2D-03, 2.9D-02, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.991602 3 H s 19 0.912365 3 H s 5 -0.708511 1 C pz 18 -0.562021 2 N pz 6 0.424522 1 C s 15 -0.406099 2 N s 2 0.325230 1 C s Vector 13 Occ=0.000000D+00 E= 7.398101D-01 MO Center= 3.2D-03, 2.9D-02, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.780342 1 C px 3 0.771298 1 C px 8 -0.710496 1 C py 4 0.702262 1 C py Vector 14 Occ=0.000000D+00 E= 7.398101D-01 MO Center= 3.2D-03, 2.9D-02, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.780342 1 C py 4 -0.771298 1 C py 7 -0.710496 1 C px 3 0.702262 1 C px Vector 15 Occ=0.000000D+00 E= 9.934640D-01 MO Center= 3.2D-03, 2.9D-02, 9.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544217 1 C s 2 -0.994158 1 C s 5 -0.782326 1 C pz 18 -0.652093 2 N pz 19 -0.488537 3 H s 15 -0.407204 2 N s 9 0.178070 1 C pz 14 -0.157042 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090220D+00 MO Center= 3.2D-03, 2.9D-02, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.853361 2 N px 17 0.833602 2 N py 12 -0.746350 2 N px 13 -0.729069 2 N py 7 -0.363450 1 C px 8 -0.355035 1 C py Vector 17 Occ=0.000000D+00 E= 1.090220D+00 MO Center= 3.2D-03, 2.9D-02, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.853361 2 N py 16 0.833602 2 N px 13 0.746350 2 N py 12 -0.729069 2 N px 8 0.363450 1 C py 7 -0.355035 1 C px center of mass -------------- x = 0.00606754 y = 0.05498488 z = 0.07721466 moments of inertia (a.u.) ------------------ 39.068004885063 -0.000000016300 0.000041729075 -0.000000016300 39.067998923848 0.015260880804 0.000041729075 0.015260880804 0.000005961304 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000001 -0.042473 -0.042473 0.084947 1 0 1 0 0.000470 -0.384929 -0.384929 0.770328 1 0 0 1 -1.204243 -0.451880 -0.451880 -0.300482 2 2 0 0 -8.491514 -4.246015 -4.246015 0.000515 2 1 1 0 0.000003 -0.002336 -0.002336 0.004674 2 1 0 1 -0.007308 -0.002730 -0.002730 -0.001848 2 0 2 0 -8.491462 -4.266926 -4.266926 0.042390 2 0 1 1 -0.066641 -0.020513 -0.020513 -0.025616 2 0 0 2 -7.495350 -15.376530 -15.376530 23.257711 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.006066 0.054482 1.363460 0.000000 0.000019 -0.049650 2 N 0.006069 0.055337 -0.824415 -0.000000 -0.000019 0.047788 3 H 0.006071 0.056074 -2.710341 -0.000000 -0.000001 0.001862 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.881713 string: iteration # 1 string: = 146.97165073037587 string: = 146.97165073037587 string: s=g string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 8.3 Time prior to 1st pass: 8.3 #quartets = 2.996D+03 #integrals = 7.426D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.7693489313 -1.12D+02 1.30D-01 5.30D+00 8.5 d= 0,ls=0.0,diis 2 -90.9220607146 8.47D-01 1.50D-01 7.82D+00 8.5 d= 0,ls=0.0,diis 3 -90.3545393994 5.68D-01 7.37D-02 1.11D+01 8.5 d= 0,ls=0.0,diis 4 -92.1289953218 -1.77D+00 8.33D-03 4.95D-01 8.6 d= 0,ls=0.0,diis 5 -92.1570111282 -2.80D-02 4.62D-03 3.22D-01 8.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.1223957832 3.46D-02 1.40D-02 6.08D-01 8.6 d= 0,ls=0.0,diis 7 -92.1920336161 -6.96D-02 9.54D-03 3.82D-03 8.7 d= 0,ls=0.0,diis 8 -92.1712077065 2.08D-02 8.67D-03 1.88D-01 8.7 d= 0,ls=0.0,diis 9 -92.1924274518 -2.12D-02 3.24D-04 2.61D-04 8.7 d= 0,ls=0.0,diis 10 -92.1924525706 -2.51D-05 1.60D-04 3.10D-05 8.8 d= 0,ls=0.0,diis 11 -92.1924560754 -3.50D-06 1.16D-05 2.20D-07 8.8 d= 0,ls=0.0,diis 12 -92.1924561039 -2.85D-08 1.21D-06 2.62D-09 8.8 Total DFT energy = -92.192456103864 One electron energy = -163.166306543771 Coulomb energy = 63.249024062094 Exchange-Corr. energy = -12.466295561705 Nuclear repulsion energy = 20.191121939518 Numeric. integr. density = 13.999998622888 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.436719D+01 MO Center= -9.5D-16, -8.7D-16, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984503 2 N s Vector 2 Occ=2.000000D+00 E=-1.025728D+01 MO Center= 5.9D-15, 8.4D-16, -9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985606 1 C s Vector 3 Occ=2.000000D+00 E=-8.161393D-01 MO Center= -5.1D-13, -4.5D-15, -1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.373190 1 C s 19 0.322272 3 H s 15 0.269290 2 N s 1 -0.223853 1 C s 2 0.209402 1 C s 5 -0.175624 1 C pz Vector 4 Occ=2.000000D+00 E=-7.439301D-01 MO Center= 1.4D-13, 1.4D-15, 2.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.664450 2 N s 5 0.266088 1 C pz 11 0.210130 2 N s 10 -0.207428 2 N s 19 -0.206791 3 H s 20 -0.160297 3 H s Vector 5 Occ=2.000000D+00 E=-4.005270D-01 MO Center= -1.1D-12, -2.6D-15, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.468979 1 C s 15 -0.450168 2 N s 14 -0.343504 2 N pz 5 0.319801 1 C pz 18 -0.303288 2 N pz 20 -0.155164 3 H s Vector 6 Occ=2.000000D+00 E=-2.883130D-01 MO Center= -7.8D-17, 7.9D-15, -3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.403859 2 N py 13 0.389170 2 N py 8 0.370942 1 C py 4 0.341755 1 C py Vector 7 Occ=2.000000D+00 E=-2.883130D-01 MO Center= -1.1D-12, -2.1D-16, -3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.403859 2 N px 12 0.389170 2 N px 7 0.370942 1 C px 3 0.341755 1 C px Vector 8 Occ=0.000000D+00 E=-1.116719D-01 MO Center= 8.8D-17, 9.4D-15, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.480890 1 C py 17 -0.458651 2 N py 4 0.436365 1 C py 13 -0.392779 2 N py Vector 9 Occ=0.000000D+00 E=-1.116719D-01 MO Center= -1.8D-12, 1.2D-16, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.480890 1 C px 16 -0.458651 2 N px 3 0.436365 1 C px 12 -0.392779 2 N px Vector 10 Occ=0.000000D+00 E= 3.831051D-02 MO Center= 3.2D-12, -1.2D-14, 6.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.241053 1 C s 18 0.661851 2 N pz 20 -0.513810 3 H s 14 0.465066 2 N pz 15 -0.436965 2 N s 5 0.304443 1 C pz 9 0.226869 1 C pz 19 -0.211868 3 H s Vector 11 Occ=0.000000D+00 E= 2.348122D-01 MO Center= 7.0D-12, -1.3D-15, -2.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 5.077051 3 H s 6 -3.919285 1 C s 9 1.937450 1 C pz 15 -0.435364 2 N s 18 0.292576 2 N pz 5 0.232522 1 C pz 19 -0.180947 3 H s Vector 12 Occ=0.000000D+00 E= 6.889129D-01 MO Center= 2.1D-11, 1.4D-15, -9.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.039002 1 C px 7 -1.036417 1 C px Vector 13 Occ=0.000000D+00 E= 6.889129D-01 MO Center= 7.3D-16, 3.7D-15, -9.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.039002 1 C py 8 -1.036417 1 C py Vector 14 Occ=0.000000D+00 E= 8.298086D-01 MO Center= -1.5D-11, 2.0D-14, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 5.191416 3 H s 9 4.221250 1 C pz 6 -3.874625 1 C s 15 -1.255786 2 N s 18 1.068511 2 N pz 5 -0.698808 1 C pz 19 0.387816 3 H s 11 -0.194089 2 N s 14 -0.163920 2 N pz Vector 15 Occ=0.000000D+00 E= 9.981598D-01 MO Center= -9.2D-12, 8.0D-16, -9.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.057696 1 C s 20 -2.995358 3 H s 9 -1.491723 1 C pz 2 -0.914828 1 C s 19 -0.859814 3 H s 5 -0.476178 1 C pz 14 -0.429854 2 N pz 18 0.361372 2 N pz Vector 16 Occ=0.000000D+00 E= 1.076863D+00 MO Center= 3.6D-13, 1.7D-15, 6.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.068204 2 N px 12 1.026743 2 N px 7 0.315955 1 C px Vector 17 Occ=0.000000D+00 E= 1.076863D+00 MO Center= -5.4D-16, -2.4D-14, 6.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.068204 2 N py 13 1.026743 2 N py 8 0.315955 1 C py center of mass -------------- x = -0.00000000 y = -0.00000000 z = -0.21894364 moments of inertia (a.u.) ------------------ 72.677709284647 -0.000000000000 0.000000000000 -0.000000000000 72.677709284647 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -0.748248 1.837094 1.837094 -4.422436 2 2 0 0 -8.749708 -4.374854 -4.374854 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -8.749708 -4.374854 -4.374854 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 -0.000000 2 0 0 2 -6.647058 -23.973789 -23.973789 41.300520 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -1.819293 0.000000 -0.000000 -2.102624 2 N -0.000000 -0.000000 1.349039 -0.000000 0.000000 0.275149 3 H -0.000000 -0.000000 -2.949951 -0.000000 0.000000 1.827474 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.192456 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 9.0 Time prior to 1st pass: 9.0 #quartets = 2.977D+03 #integrals = 2.122D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.5992692382 -1.10D+02 2.07D-01 1.37D+01 9.2 d= 0,ls=0.0,diis 2 -89.0660263021 1.53D+00 2.26D-01 1.10D+01 9.2 d= 0,ls=0.0,diis 3 -87.9538991788 1.11D+00 8.04D-02 1.86D+01 9.3 d= 0,ls=0.0,diis 4 -90.1463791549 -2.19D+00 2.39D-02 7.50D+00 9.3 d= 0,ls=0.0,diis 5 -90.5327072132 -3.86D-01 1.28D-02 7.06D+00 9.3 d= 0,ls=0.0,diis 6 -90.1819814347 3.51D-01 3.33D-02 8.65D+00 9.4 d= 0,ls=0.0,diis 7 -91.0184983229 -8.37D-01 6.61D-03 4.23D+00 9.4 d= 0,ls=0.0,diis 8 -90.9623792770 5.61D-02 5.70D-03 4.48D+00 9.4 d= 0,ls=0.0,diis 9 -90.8295800708 1.33D-01 3.61D-02 5.29D+00 9.5 d= 0,ls=0.0,diis 10 -91.4579421951 -6.28D-01 2.54D-02 9.47D-01 9.5 d= 0,ls=0.0,diis 11 -91.5608491882 -1.03D-01 6.28D-03 1.02D-01 9.5 Resetting Diis d= 0,ls=0.0,diis 12 -91.5720524984 -1.12D-02 3.64D-04 6.97D-04 9.6 d= 0,ls=0.0,diis 13 -91.5720817126 -2.92D-05 4.55D-03 4.52D-04 9.6 d= 0,ls=0.0,diis 14 -91.5669359342 5.15D-03 4.12D-03 4.63D-02 9.6 d= 0,ls=0.0,diis 15 -91.5721321788 -5.20D-03 2.15D-05 3.29D-07 9.7 d= 0,ls=0.0,diis 16 -91.5721322033 -2.45D-08 9.68D-06 1.29D-07 9.7 Total DFT energy = -91.572132203328 One electron energy = -161.274418844469 Coulomb energy = 62.299733537162 Exchange-Corr. energy = -12.492998739113 Nuclear repulsion energy = 19.895551843091 Numeric. integr. density = 14.000001261646 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.437636D+01 MO Center= -1.1D-03, 1.1D-02, 8.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984248 2 N s Vector 2 Occ=2.000000D+00 E=-1.031873D+01 MO Center= 7.0D-04, -6.9D-03, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985845 1 C s Vector 3 Occ=2.000000D+00 E=-8.246202D-01 MO Center= 6.7D-05, -3.8D-04, -1.4D+00, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.394697 3 H s 5 -0.271992 1 C pz 1 -0.254830 1 C s 6 0.245328 1 C s 2 0.192370 1 C s 20 0.192812 3 H s Vector 4 Occ=2.000000D+00 E=-7.269103D-01 MO Center= -8.8D-04, 9.0D-03, 5.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.751405 2 N s 11 0.241620 2 N s 10 -0.235952 2 N s 5 0.165612 1 C pz Vector 5 Occ=2.000000D+00 E=-3.922735D-01 MO Center= -6.7D-05, 7.4D-04, 9.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.598974 1 C s 5 0.350184 1 C pz 15 -0.338675 2 N s 14 -0.305557 2 N pz 18 -0.286358 2 N pz 20 -0.206478 3 H s Vector 6 Occ=2.000000D+00 E=-2.708896D-01 MO Center= 8.9D-05, -8.4D-04, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.425231 2 N py 13 0.401749 2 N py 8 0.360116 1 C py 4 0.340057 1 C py Vector 7 Occ=2.000000D+00 E=-2.708835D-01 MO Center= -3.3D-04, 3.5D-03, 1.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.425396 2 N px 12 0.401906 2 N px 7 0.360049 1 C px 3 0.339997 1 C px Vector 8 Occ=0.000000D+00 E=-1.375316D-01 MO Center= 8.0D-04, -8.0D-03, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.455458 1 C py 4 0.451544 1 C py 17 -0.419893 2 N py 13 -0.377346 2 N py Vector 9 Occ=0.000000D+00 E=-1.374952D-01 MO Center= -3.9D-05, 5.1D-04, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.455802 1 C px 3 0.451742 1 C px 16 -0.419770 2 N px 12 -0.377213 2 N px Vector 10 Occ=0.000000D+00 E=-4.049444D-02 MO Center= -1.2D-03, 1.2D-02, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.965924 1 C s 18 0.593252 2 N pz 14 0.487778 2 N pz 20 -0.390036 3 H s 5 0.311081 1 C pz 15 -0.247220 2 N s 19 -0.191904 3 H s Vector 11 Occ=0.000000D+00 E= 2.344214D-01 MO Center= -1.1D-03, 1.2D-02, -2.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.428439 3 H s 6 -5.482569 1 C s 9 1.951076 1 C pz 15 -0.259374 2 N s 18 0.191783 2 N pz 5 0.186593 1 C pz 19 -0.182561 3 H s Vector 12 Occ=0.000000D+00 E= 6.724039D-01 MO Center= 1.1D-03, -1.1D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.021761 1 C py 8 -1.021244 1 C py 13 0.151485 2 N py Vector 13 Occ=0.000000D+00 E= 6.724310D-01 MO Center= 6.8D-04, -6.8D-03, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.021960 1 C px 7 -1.020722 1 C px 12 0.151329 2 N px Vector 14 Occ=0.000000D+00 E= 8.182716D-01 MO Center= 2.6D-03, -2.6D-02, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 7.186292 3 H s 6 -6.425196 1 C s 9 4.292784 1 C pz 15 -0.811570 2 N s 18 0.788767 2 N pz 5 -0.606301 1 C pz 19 0.521188 3 H s 11 -0.214877 2 N s Vector 15 Occ=0.000000D+00 E= 1.050860D+00 MO Center= 5.5D-04, -5.5D-03, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.255916 1 C s 20 -3.090948 3 H s 9 -0.945103 1 C pz 2 -0.805503 1 C s 19 -0.780285 3 H s 18 0.675694 2 N pz 5 -0.567500 1 C pz 14 -0.564026 2 N pz Vector 16 Occ=0.000000D+00 E= 1.067464D+00 MO Center= -1.0D-03, 1.1D-02, 7.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.039821 2 N px 12 1.016561 2 N px 7 0.292607 1 C px Vector 17 Occ=0.000000D+00 E= 1.067848D+00 MO Center= -1.9D-03, 2.0D-02, 7.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.029653 2 N py 13 1.006077 2 N py 6 0.682955 1 C s 20 -0.541550 3 H s 8 0.292560 1 C py 9 -0.197769 1 C pz center of mass -------------- x = -0.00046410 y = 0.00491456 z = -0.22138906 moments of inertia (a.u.) ------------------ 88.825854786768 0.000740558093 0.078590207747 0.000740558093 88.818479813184 -0.789630938545 0.078590207747 -0.789630938545 0.007522232440 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000550 0.002842 0.002842 -0.006234 1 0 1 0 0.005744 -0.030294 -0.030294 0.066331 1 0 0 1 -0.654382 1.900680 1.900680 -4.455743 2 2 0 0 -8.710331 -4.355186 -4.355186 0.000040 2 1 1 0 -0.000012 0.000195 0.000195 -0.000401 2 1 0 1 -0.000878 0.018558 0.018558 -0.037994 2 0 2 0 -8.710211 -4.357130 -4.357130 0.004050 2 0 1 1 0.008499 -0.185802 -0.185802 0.380104 2 0 0 2 -6.252514 -27.818648 -27.818648 49.384783 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.001330 -0.013146 -2.022480 -0.004596 0.047669 -3.766309 2 N -0.002039 0.020747 1.518447 -0.000223 0.002240 0.230877 3 H 0.000063 -0.000021 -2.949991 0.004818 -0.049909 3.535432 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -91.572132 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 9.9 Time prior to 1st pass: 9.9 #quartets = 3.076D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6015802533 -1.18D+02 7.28D-02 2.88D+00 10.0 d= 0,ls=0.0,diis 2 -92.8092093780 -2.08D-01 4.77D-02 7.40D-01 10.0 d= 0,ls=0.0,diis 3 -92.8044645332 4.74D-03 2.36D-02 8.05D-01 10.1 d= 0,ls=0.0,diis 4 -92.8825738087 -7.81D-02 5.07D-03 5.74D-02 10.1 d= 0,ls=0.0,diis 5 -92.8888568582 -6.28D-03 2.39D-04 1.63D-05 10.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8888590450 -2.19D-06 3.29D-05 6.15D-07 10.2 d= 0,ls=0.0,diis 7 -92.8888591280 -8.30D-08 7.99D-06 6.96D-09 10.2 Total DFT energy = -92.888859127952 One electron energy = -174.081290651843 Coulomb energy = 68.872432721573 Exchange-Corr. energy = -12.654475601888 Nuclear repulsion energy = 24.974474404206 Numeric. integr. density = 14.000000816162 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427102D+01 MO Center= -2.8D-03, 1.9D-02, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985426 2 N s Vector 2 Occ=2.000000D+00 E=-1.016107D+01 MO Center= 2.7D-03, -3.0D-02, -6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984567 1 C s Vector 3 Occ=2.000000D+00 E=-9.585261D-01 MO Center= -7.0D-04, 5.5D-04, 2.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604959 2 N s 5 0.216754 1 C pz 14 -0.202565 2 N pz 10 -0.196017 2 N s 11 0.188100 2 N s 2 0.174038 1 C s 6 0.162651 1 C s 1 -0.161812 1 C s 18 -0.158560 2 N pz Vector 4 Occ=2.000000D+00 E=-6.382129D-01 MO Center= 1.3D-03, -1.4D-02, -1.2D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.369823 1 C s 5 -0.330567 1 C pz 19 0.311160 3 H s 15 -0.165253 2 N s 9 -0.162994 1 C pz 2 0.150307 1 C s Vector 5 Occ=2.000000D+00 E=-3.739479D-01 MO Center= -2.1D-03, 1.4D-02, -2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.374860 2 N py 4 0.362909 1 C py 17 0.323251 2 N py 8 0.318578 1 C py Vector 6 Occ=2.000000D+00 E=-3.737634D-01 MO Center= -1.6D-04, -4.4D-03, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.376983 2 N px 3 0.367563 1 C px 16 0.325085 2 N px 7 0.321975 1 C px Vector 7 Occ=2.000000D+00 E=-3.640719D-01 MO Center= -3.1D-04, -5.9D-03, 7.1D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543156 2 N s 14 0.420241 2 N pz 18 0.365519 2 N pz 5 -0.229452 1 C pz 20 0.167089 3 H s Vector 8 Occ=0.000000D+00 E= 4.005339D-02 MO Center= 4.2D-03, -4.7D-02, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.687212 1 C py 17 -0.654581 2 N py 13 -0.399229 2 N py 4 0.374956 1 C py 6 -0.163958 1 C s 20 0.162780 3 H s Vector 9 Occ=0.000000D+00 E= 4.128503D-02 MO Center= 3.4D-04, -8.9D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.694740 1 C px 16 -0.659436 2 N px 12 -0.400249 2 N px 3 0.377023 1 C px Vector 10 Occ=0.000000D+00 E= 1.570394D-01 MO Center= -2.1D-03, 2.2D-02, -1.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -2.219521 3 H s 6 2.077625 1 C s 9 -0.752791 1 C pz 18 0.236888 2 N pz 5 -0.227587 1 C pz 15 -0.177125 2 N s 14 0.157627 2 N pz Vector 11 Occ=0.000000D+00 E= 3.482495D-01 MO Center= -3.0D-03, 2.5D-02, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 3.045778 1 C pz 15 -3.016203 2 N s 20 2.199482 3 H s 6 1.341645 1 C s 18 1.208184 2 N pz 19 -0.346683 3 H s 2 -0.179502 1 C s Vector 12 Occ=0.000000D+00 E= 6.926189D-01 MO Center= 3.0D-03, -3.2D-02, -6.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.058842 1 C px 3 1.043761 1 C px Vector 13 Occ=0.000000D+00 E= 6.930491D-01 MO Center= 8.1D-03, -8.3D-02, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057096 1 C py 4 1.043701 1 C py Vector 14 Occ=0.000000D+00 E= 8.307967D-01 MO Center= 8.2D-03, -8.4D-02, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.875750 1 C pz 20 1.598068 3 H s 15 -1.322794 2 N s 5 -0.784419 1 C pz 6 -0.770748 1 C s 19 0.681362 3 H s 14 -0.213185 2 N pz Vector 15 Occ=0.000000D+00 E= 1.023822D+00 MO Center= -2.5D-03, 1.6D-02, 5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.746669 2 N pz 15 -1.413024 2 N s 6 1.170239 1 C s 9 0.866622 1 C pz 14 -0.661252 2 N pz 19 0.628887 3 H s 5 0.529609 1 C pz 2 0.391477 1 C s 20 -0.192105 3 H s Vector 16 Occ=0.000000D+00 E= 1.141244D+00 MO Center= -2.9D-03, 2.0D-02, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.201826 2 N px 12 -1.038796 2 N px 7 -0.487351 1 C px Vector 17 Occ=0.000000D+00 E= 1.141999D+00 MO Center= -8.1D-03, 7.1D-02, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200520 2 N py 13 -1.036562 2 N py 8 -0.484326 1 C py 9 0.156664 1 C pz center of mass -------------- x = -0.00048890 y = -0.00626440 z = -0.14722214 moments of inertia (a.u.) ------------------ 37.341625943466 0.006264483926 0.143899987715 0.006264483926 37.286047384526 -1.260229142041 0.143899987715 -1.260229142041 0.056976103326 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.001122 0.003860 0.003860 -0.006597 1 0 1 0 -0.006997 0.038848 0.038848 -0.084694 1 0 0 1 -1.017397 1.217906 1.217906 -3.453209 2 2 0 0 -8.244445 -4.122399 -4.122399 0.000353 2 1 1 0 0.000120 0.001605 0.001605 -0.003091 2 1 0 1 0.005821 0.038392 0.038392 -0.070964 2 0 2 0 -8.245330 -4.136998 -4.136998 0.028667 2 0 1 1 -0.049185 -0.345902 -0.345902 0.642618 2 0 0 2 -7.182353 -15.216818 -15.216818 23.251283 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.005091 -0.056741 -1.180594 -0.000062 0.000783 -0.046620 2 N -0.005306 0.036546 0.940052 0.000099 -0.000592 -0.097163 3 H -0.000004 -0.000069 -2.950014 -0.000038 -0.000191 0.143782 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.888859 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 10.4 Time prior to 1st pass: 10.4 #quartets = 3.081D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -81.0339855126 -1.44D+02 1.76D-01 6.39D+00 10.5 d= 0,ls=0.0,diis 2 -81.7793135297 -7.45D-01 1.82D-01 4.76D-01 10.6 d= 0,ls=0.0,diis 3 -81.7904875600 -1.12D-02 7.40D-02 4.10D-01 10.6 d= 0,ls=0.0,diis 4 -81.8414077233 -5.09D-02 2.29D-03 6.44D-04 10.7 d= 0,ls=0.0,diis 5 -81.8414732363 -6.55D-05 1.85D-03 3.63D-05 10.7 Resetting Diis d= 0,ls=0.0,diis 6 -81.8414812056 -7.97D-06 8.96D-05 3.95D-07 10.7 d= 0,ls=0.0,diis 7 -81.8414812806 -7.50D-08 2.36D-05 2.06D-08 10.8 d= 0,ls=0.0,diis 8 -81.8414812850 -4.39D-09 5.78D-06 3.47D-09 10.8 Total DFT energy = -81.841481284993 One electron energy = -216.167672979680 Coulomb energy = 85.248302236088 Exchange-Corr. energy = -13.777807902586 Nuclear repulsion energy = 62.855697361184 Numeric. integr. density = 14.000000609182 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.645632D+01 MO Center= -3.4D-03, 2.4D-02, 1.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.924440 2 N s 1 0.211491 1 C s Vector 2 Occ=2.000000D+00 E=-1.190829D+01 MO Center= 4.1D-03, -4.6D-02, -1.5D-01, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.970371 1 C s 10 -0.367813 2 N s Vector 3 Occ=2.000000D+00 E=-1.324659D+00 MO Center= -2.3D-04, -5.1D-03, 3.2D-02, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.600435 2 N px 3 0.478478 1 C px Vector 4 Occ=2.000000D+00 E=-1.324038D+00 MO Center= 9.2D-04, -1.6D-02, 3.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.585104 2 N py 4 0.466413 1 C py Vector 5 Occ=2.000000D+00 E=-1.150624D+00 MO Center= -3.8D-03, 2.9D-02, 1.3D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.657495 2 N s 11 0.268251 2 N s 2 0.259305 1 C s 10 -0.232838 2 N s 1 -0.207417 1 C s Vector 6 Occ=2.000000D+00 E=-4.457476D-01 MO Center= 4.7D-03, -5.1D-02, -3.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298327 1 C pz 6 -0.285357 1 C s 18 0.283131 2 N pz 15 0.219365 2 N s 9 0.189790 1 C pz 2 -0.169474 1 C s 14 0.167935 2 N pz 1 0.166543 1 C s Vector 7 Occ=2.000000D+00 E=-1.662580D-02 MO Center= -5.9D-03, 5.4D-02, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.788070 3 H s 18 0.601337 2 N pz 15 -0.413452 2 N s 6 0.248600 1 C s 19 0.237074 3 H s 14 0.216743 2 N pz 1 0.196228 1 C s 8 0.184204 1 C py Vector 8 Occ=0.000000D+00 E= 1.934643D-01 MO Center= 7.6D-02, -7.4D-01, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.089016 1 C s 15 -3.093406 2 N s 9 1.270003 1 C pz 8 -0.960497 1 C py 17 0.597397 2 N py 13 0.206924 2 N py Vector 9 Occ=0.000000D+00 E= 2.061723D-01 MO Center= 1.1D-02, -1.1D-01, -4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608470 1 C px 16 -0.706062 2 N px 12 -0.312383 2 N px 8 0.167144 1 C py Vector 10 Occ=0.000000D+00 E= 2.277723D-01 MO Center= -5.8D-02, 5.5D-01, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.544222 2 N s 6 3.397336 1 C s 9 1.336633 1 C pz 8 1.320724 1 C py 17 -0.467455 2 N py 13 -0.235963 2 N py 5 0.215261 1 C pz 14 -0.176340 2 N pz 18 -0.159585 2 N pz Vector 11 Occ=0.000000D+00 E= 3.811299D-01 MO Center= -2.5D-03, 2.0D-02, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.680226 1 C pz 18 -1.450116 2 N pz 20 1.332989 3 H s 6 -1.044567 1 C s 5 0.703544 1 C pz 17 -0.421865 2 N py 14 -0.332085 2 N pz 4 0.323043 1 C py 10 -0.246896 2 N s 1 -0.206998 1 C s Vector 12 Occ=0.000000D+00 E= 5.013382D-01 MO Center= -6.6D-03, 5.5D-02, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.172826 2 N px 7 -1.270437 1 C px 3 -0.882558 1 C px 17 0.225787 2 N py Vector 13 Occ=0.000000D+00 E= 5.075234D-01 MO Center= 2.0D-03, -2.8D-02, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.072011 2 N py 8 -1.274526 1 C py 4 -0.785838 1 C py 18 -0.666035 2 N pz 9 0.446070 1 C pz 5 0.439202 1 C pz 20 0.371221 3 H s 16 -0.214980 2 N px 6 -0.202390 1 C s Vector 14 Occ=0.000000D+00 E= 8.130082D-01 MO Center= 1.3D-02, -1.3D-01, -9.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.351965 1 C pz 6 -1.753630 1 C s 20 1.505515 3 H s 18 -1.194141 2 N pz 5 -0.918098 1 C pz 15 0.414040 2 N s 4 -0.380956 1 C py 10 0.249759 2 N s 2 0.248254 1 C s 17 0.218652 2 N py Vector 15 Occ=0.000000D+00 E= 1.124852D+00 MO Center= -1.8D-03, 1.7D-02, -1.4D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.286137 3 H s 20 -0.833570 3 H s 9 0.634563 1 C pz 15 -0.317435 2 N s 6 0.274628 1 C s 18 -0.268556 2 N pz 17 0.243571 2 N py 14 -0.232149 2 N pz Vector 16 Occ=0.000000D+00 E= 1.359161D+00 MO Center= -2.5D-03, 1.6D-02, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 2.122490 2 N pz 9 -1.601110 1 C pz 2 0.914182 1 C s 14 -0.903787 2 N pz 17 0.714809 2 N py 13 -0.643914 2 N py 8 -0.554833 1 C py 4 0.425765 1 C py 20 -0.315483 3 H s 1 -0.306239 1 C s Vector 17 Occ=0.000000D+00 E= 1.424738D+00 MO Center= 4.0D-03, -4.5D-02, -1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.403356 2 N px 7 1.385039 1 C px 12 1.360291 2 N px 3 -1.197786 1 C px center of mass -------------- x = 0.00007100 y = -0.01387589 z = -0.07307796 moments of inertia (a.u.) ------------------ 12.000423796619 0.017495050790 0.076741806297 0.017495050790 11.837184030966 -0.681856762294 0.076741806297 -0.681856762294 0.166952094532 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014581 0.006785 0.006785 0.001011 1 0 1 0 -0.150649 0.018472 0.018472 -0.187592 1 0 0 1 2.158493 2.304740 2.304740 -2.450987 2 2 0 0 -6.376292 -3.188610 -3.188610 0.000928 2 1 1 0 0.021149 0.014955 0.014955 -0.008760 2 1 0 1 0.011777 0.025166 0.025166 -0.038555 2 0 2 0 -6.575086 -3.330114 -3.330114 0.085143 2 0 1 1 -0.097129 -0.226008 -0.226008 0.354887 2 0 0 2 -15.865506 -13.086216 -13.086216 10.306925 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.009197 -0.100430 -0.338762 -0.807733 7.615044 33.008351 2 N -0.007751 0.059313 0.361661 0.806119 -7.598902 -33.135144 3 H 0.000081 -0.000203 -2.950047 0.001614 -0.016141 0.126793 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -81.841481 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 11.0 Time prior to 1st pass: 11.0 #quartets = 3.081D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -82.6313467020 -1.43D+02 1.12D-01 4.76D+00 11.2 Grid integrated density: 13.999982485124 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -83.0549380027 -4.24D-01 6.71D-02 2.39D-01 11.2 Grid integrated density: 13.999983879164 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -83.0668350915 -1.19D-02 3.28D-02 1.29D-01 11.2 Grid integrated density: 13.999982920355 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -83.0836582492 -1.68D-02 1.98D-03 5.47D-04 11.2 Grid integrated density: 13.999982967782 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -83.0837182344 -6.00D-05 4.71D-04 4.50D-05 11.3 Grid integrated density: 13.999982957525 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.0,diis 6 -83.0837222183 -3.98D-06 2.45D-04 1.91D-06 11.4 Grid integrated density: 13.999982959635 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 7 -83.0837225026 -2.84D-07 3.29D-05 3.73D-09 11.4 Grid integrated density: 13.999982959619 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 8 -83.0837225038 -1.17D-09 6.89D-06 1.02D-10 11.4 Total DFT energy = -83.083722503771 One electron energy = -213.558572602771 Coulomb energy = 84.287969513595 Exchange-Corr. energy = -13.706557794050 Nuclear repulsion energy = 59.893438379455 Numeric. integr. density = 13.999982959619 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.617071D+01 MO Center= -4.9D-03, 3.7D-02, -9.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.939730 2 N s 1 0.180349 1 C s Vector 2 Occ=2.000000D+00 E=-1.183294D+01 MO Center= 6.6D-03, -6.7D-02, 2.4D-01, r^2= 3.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.972814 1 C s 10 -0.322182 2 N s Vector 3 Occ=2.000000D+00 E=-1.285325D+00 MO Center= -3.1D-03, 2.0D-02, 5.7D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.566307 2 N py 4 0.456900 1 C py 14 0.178664 2 N pz Vector 4 Occ=2.000000D+00 E=-1.284954D+00 MO Center= -5.4D-05, -7.2D-03, 4.9D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.593533 2 N px 3 0.478471 1 C px Vector 5 Occ=2.000000D+00 E=-1.125793D+00 MO Center= -1.4D-03, 5.3D-03, -8.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.691657 2 N s 11 0.253041 2 N s 10 -0.247874 2 N s 2 0.244528 1 C s 1 -0.211816 1 C s Vector 6 Occ=2.000000D+00 E=-4.303684D-01 MO Center= 7.2D-03, -7.3D-02, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.453494 1 C s 15 -0.298269 2 N s 18 0.290172 2 N pz 5 0.253768 1 C pz 1 -0.192221 1 C s 2 0.192995 1 C s 14 0.185022 2 N pz 9 0.155488 1 C pz Vector 7 Occ=2.000000D+00 E=-9.967132D-02 MO Center= 5.1D-03, -4.8D-02, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.746225 3 H s 15 -0.464419 2 N s 6 0.445834 1 C s 5 0.336539 1 C pz 9 0.317458 1 C pz 19 0.248859 3 H s 18 -0.238228 2 N pz 10 0.163268 2 N s Vector 8 Occ=0.000000D+00 E= 1.943536D-01 MO Center= -8.7D-03, 6.8D-02, 5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.591834 1 C py 6 0.811695 1 C s 15 -0.749258 2 N s 17 -0.682459 2 N py 18 -0.412041 2 N pz 9 0.323919 1 C pz 13 -0.292774 2 N py 7 -0.178449 1 C px Vector 9 Occ=0.000000D+00 E= 1.958214D-01 MO Center= 1.7D-02, -1.6D-01, 5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.649219 1 C px 16 -0.796421 2 N px 12 -0.316918 2 N px 8 0.184699 1 C py Vector 10 Occ=0.000000D+00 E= 2.202323D-01 MO Center= 7.1D-03, -7.1D-02, -2.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.037714 2 N s 6 -2.545954 1 C s 9 1.783341 1 C pz 18 -0.841835 2 N pz 8 -0.558959 1 C py 5 0.503600 1 C pz 14 -0.428400 2 N pz 17 0.287651 2 N py 20 -0.263916 3 H s 4 -0.188878 1 C py Vector 11 Occ=0.000000D+00 E= 2.988541D-01 MO Center= 8.0D-03, -7.8D-02, -1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.280293 1 C s 15 -3.783688 2 N s 18 -0.925006 2 N pz 9 -0.856495 1 C pz 17 0.853562 2 N py 20 -0.669320 3 H s 8 -0.279409 1 C py 1 0.221247 1 C s 4 -0.185431 1 C py Vector 12 Occ=0.000000D+00 E= 5.009867D-01 MO Center= -9.9D-03, 8.2D-02, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.025811 2 N px 7 -1.081105 1 C px 3 -0.886640 1 C px 17 0.226869 2 N py Vector 13 Occ=0.000000D+00 E= 5.226154D-01 MO Center= -8.4D-03, 6.8D-02, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.661330 2 N py 6 -1.128383 1 C s 18 1.007520 2 N pz 4 -0.878346 1 C py 8 -0.857619 1 C py 15 0.809827 2 N s 9 -0.453330 1 C pz 20 0.443479 3 H s 16 -0.186602 2 N px Vector 14 Occ=0.000000D+00 E= 6.300056D-01 MO Center= 2.8D-02, -2.6D-01, 4.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.376137 1 C pz 5 -1.049504 1 C pz 15 0.812997 2 N s 8 -0.722655 1 C py 17 0.716253 2 N py 6 -0.647144 1 C s 20 0.429041 3 H s 14 0.412063 2 N pz 10 -0.298440 2 N s 18 -0.223037 2 N pz Vector 15 Occ=0.000000D+00 E= 1.015852D+00 MO Center= 1.6D-03, -1.4D-02, -1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.266276 3 H s 19 -1.133853 3 H s 18 0.624211 2 N pz 6 -0.459804 1 C s 14 -0.446906 2 N pz 17 -0.273090 2 N py 2 -0.263349 1 C s 11 0.182786 2 N s 4 0.179656 1 C py Vector 16 Occ=0.000000D+00 E= 1.388602D+00 MO Center= -9.1D-04, -2.8D-04, 1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.421227 2 N py 8 1.315663 1 C py 13 1.295736 2 N py 4 -1.049056 1 C py 5 -0.391289 1 C pz 2 -0.207749 1 C s 9 0.197127 1 C pz 16 0.159116 2 N px Vector 17 Occ=0.000000D+00 E= 1.391450D+00 MO Center= 5.6D-03, -5.8D-02, 2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.427729 2 N px 7 1.378429 1 C px 12 1.321819 2 N px 3 -1.134723 1 C px 17 -0.159893 2 N py 8 0.154371 1 C py center of mass -------------- x = 0.00064364 y = -0.01981235 z = 0.00106771 moments of inertia (a.u.) ------------------ 12.801717210945 0.036984452303 -0.118616273212 0.036984452303 12.470070037279 1.120099317074 -0.118616273212 1.120099317074 0.339801056570 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026920 -0.017831 -0.017831 0.008742 1 0 1 0 0.233435 0.250628 0.250628 -0.267821 1 0 0 1 1.420270 1.434507 1.434507 -1.448745 2 2 0 0 -6.446058 -3.224051 -3.224051 0.002044 2 1 1 0 0.020586 0.019624 0.019624 -0.018663 2 1 0 1 -0.065764 -0.062490 -0.062490 0.059216 2 0 2 0 -6.633918 -3.403535 -3.403535 0.173152 2 0 1 1 0.610839 0.585401 0.585401 -0.559962 2 0 0 2 -15.360101 -12.955237 -12.955237 10.550373 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.014192 -0.143242 0.503086 -0.971930 8.815420 -27.959858 2 N -0.010925 0.084552 -0.216740 0.971278 -8.809223 27.883051 3 H 0.000066 -0.000236 -2.950079 0.000652 -0.006198 0.076807 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -83.083723 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 11.6 Time prior to 1st pass: 11.6 #quartets = 3.068D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.1863672886 -1.16D+02 1.07D-01 6.08D+00 12.0 d= 0,ls=0.0,diis 2 -92.7516618348 -5.65D-01 5.32D-02 8.65D-01 12.0 d= 0,ls=0.0,diis 3 -92.8424134827 -9.08D-02 1.87D-02 1.69D-01 12.0 d= 0,ls=0.0,diis 4 -92.8576294559 -1.52D-02 7.83D-03 7.91D-02 12.1 d= 0,ls=0.0,diis 5 -92.8658520119 -8.22D-03 8.39D-04 6.61D-04 12.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8659245142 -7.25D-05 5.45D-05 9.93D-07 12.1 d= 0,ls=0.0,diis 7 -92.8659246494 -1.35D-07 1.11D-05 1.22D-08 12.2 d= 0,ls=0.0,diis 8 -92.8659246456 3.81D-09 6.22D-06 5.13D-08 12.2 Total DFT energy = -92.865924645577 One electron energy = -172.438258084890 Coulomb energy = 68.040359079617 Exchange-Corr. energy = -12.545486752698 Nuclear repulsion energy = 24.077461112394 Numeric. integr. density = 14.000000203425 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429395D+01 MO Center= -7.5D-03, 5.8D-02, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984654 2 N s Vector 2 Occ=2.000000D+00 E=-1.015711D+01 MO Center= 1.0D-02, -9.8D-02, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.568553D-01 MO Center= -2.5D-04, -5.8D-03, -7.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.598024 2 N s 10 -0.208870 2 N s 5 -0.207451 1 C pz 11 0.205630 2 N s 2 0.165548 1 C s Vector 4 Occ=2.000000D+00 E=-6.228314D-01 MO Center= -4.9D-03, 3.8D-02, -8.3D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.373360 2 N pz 18 0.301436 2 N pz 15 -0.287137 2 N s 19 -0.242998 3 H s 20 -0.166719 3 H s Vector 5 Occ=2.000000D+00 E=-3.751358D-01 MO Center= -4.4D-03, 3.0D-02, -8.6D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.440562 2 N py 13 0.427448 2 N py 4 0.287188 1 C py 8 0.202272 1 C py Vector 6 Occ=2.000000D+00 E=-3.746009D-01 MO Center= -2.3D-03, 1.2D-02, -8.4D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.442746 2 N px 12 0.429477 2 N px 3 0.291988 1 C px 7 0.204735 1 C px Vector 7 Occ=2.000000D+00 E=-2.923498D-01 MO Center= 1.3D-02, -1.2D-01, 1.0D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.854563 1 C s 5 0.355760 1 C pz 15 -0.339919 2 N s 9 0.171180 1 C pz 1 -0.166045 1 C s Vector 8 Occ=0.000000D+00 E= 1.640504D-02 MO Center= -9.5D-04, 5.3D-03, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.062715 3 H s 15 -0.728463 2 N s 18 0.484621 2 N pz 8 0.316401 1 C py 4 0.244438 1 C py 17 -0.242598 2 N py 19 0.221859 3 H s 14 0.215774 2 N pz 6 -0.164311 1 C s Vector 9 Occ=0.000000D+00 E= 5.441949D-02 MO Center= 5.6D-03, -5.9D-02, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.715231 1 C px 16 -0.578154 2 N px 3 0.444354 1 C px 12 -0.331293 2 N px Vector 10 Occ=0.000000D+00 E= 6.419893D-02 MO Center= 5.7D-03, -5.7D-02, -4.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.645148 3 H s 8 0.631278 1 C py 17 -0.522207 2 N py 15 0.433266 2 N s 4 0.368817 1 C py 18 -0.321380 2 N pz 13 -0.294293 2 N py 14 -0.151007 2 N pz Vector 11 Occ=0.000000D+00 E= 4.212489D-01 MO Center= 1.2D-02, -1.1D-01, 8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.418671 2 N s 6 2.365083 1 C s 9 -2.205865 1 C pz 18 -1.277691 2 N pz 20 -0.353186 3 H s 8 0.326141 1 C py 14 -0.163366 2 N pz Vector 12 Occ=0.000000D+00 E= 6.862994D-01 MO Center= 7.5D-03, -6.7D-02, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.196671 3 H s 19 -0.942976 3 H s 18 0.808208 2 N pz 5 0.628500 1 C pz 6 -0.593894 1 C s 15 0.358313 2 N s 2 -0.261380 1 C s 8 -0.171553 1 C py Vector 13 Occ=0.000000D+00 E= 7.421998D-01 MO Center= 1.1D-02, -1.0D-01, 7.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.044608 1 C px 3 1.035336 1 C px Vector 14 Occ=0.000000D+00 E= 7.443545D-01 MO Center= 1.0D-02, -9.9D-02, 6.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.023639 1 C py 8 -1.019530 1 C py 20 -0.249320 3 H s 19 0.180453 3 H s 9 -0.157911 1 C pz Vector 15 Occ=0.000000D+00 E= 9.815358D-01 MO Center= 1.1D-02, -1.1D-01, 7.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436143 1 C s 5 -0.867494 1 C pz 2 -0.811890 1 C s 15 -0.584917 2 N s 18 -0.571290 2 N pz 19 -0.502796 3 H s 20 0.228293 3 H s 14 -0.220488 2 N pz 17 0.215446 2 N py 9 0.206973 1 C pz Vector 16 Occ=0.000000D+00 E= 1.094630D+00 MO Center= -7.4D-03, 5.7D-02, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.192145 2 N px 12 -1.035284 2 N px 7 -0.517974 1 C px Vector 17 Occ=0.000000D+00 E= 1.095320D+00 MO Center= -1.4D-02, 1.1D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179644 2 N py 13 -1.021415 2 N py 8 -0.492735 1 C py 2 0.241803 1 C s center of mass -------------- x = 0.00109478 y = -0.02559110 z = 0.07521140 moments of inertia (a.u.) ------------------ 39.745694240139 0.063838145352 -0.464385464170 0.063838145352 39.184484948717 4.179726786190 -0.464385464170 4.179726786190 0.575555390488 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.001792 -0.006491 -0.006491 0.014774 1 0 1 0 -0.008627 0.168603 0.168603 -0.345833 1 0 0 1 -1.312425 -0.432948 -0.432948 -0.446529 2 2 0 0 -8.579763 -4.291682 -4.291682 0.003602 2 1 1 0 0.003393 0.017844 0.017844 -0.032295 2 1 0 1 -0.032730 -0.133058 -0.133058 0.233386 2 0 2 0 -8.609814 -4.451416 -4.451416 0.293017 2 0 1 1 0.292990 1.204291 1.204291 -2.115592 2 0 0 2 -6.993094 -15.487352 -15.487352 23.981611 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.019080 -0.186193 1.344917 -0.001072 0.009664 -0.093116 2 N -0.014234 0.110202 -0.795132 0.000144 -0.002143 0.177309 3 H -0.000067 -0.000090 -2.950112 0.000928 -0.007521 -0.084193 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.865925 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 N 0.65 49 6.0 434 H 0.35 45 8.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 12.4 Time prior to 1st pass: 12.4 #quartets = 2.914D+03 #integrals = 2.194D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.7626571474 -1.09D+02 1.08D-01 1.19D+01 12.7 d= 0,ls=0.0,diis 2 -91.3019895864 4.61D-01 1.40D-01 9.34D+00 12.7 d= 0,ls=0.0,diis 3 -90.8929865053 4.09D-01 1.11D-01 9.41D+00 12.7 d= 0,ls=0.0,diis 4 -92.4535124914 -1.56D+00 1.31D-02 9.87D-01 12.8 d= 0,ls=0.0,diis 5 -92.2697746717 1.84D-01 6.02D-03 2.50D+00 12.8 d= 0,ls=0.0,diis 6 -92.1512332090 1.19D-01 8.13D-04 3.50D+00 12.8 Resetting Diis d= 0,ls=0.0,diis 7 -92.1408144534 1.04D-02 4.83D-04 3.57D+00 12.9 d= 0,ls=0.0,diis 8 -92.1510242354 -1.02D-02 1.31D-01 3.49D+00 12.9 d= 0,ls=0.0,diis 9 -90.5907279542 1.56D+00 9.44D-02 1.21D+01 12.9 d= 0,ls=0.0,diis 10 -92.4716961927 -1.88D+00 3.70D-02 5.36D-01 13.0 d= 0,ls=0.0,diis 11 -92.4662333887 5.46D-03 9.12D-03 8.07D-01 13.0 d= 0,ls=0.0,diis 12 -92.5394996948 -7.33D-02 2.11D-03 1.83D-01 13.0 d= 0,ls=0.0,diis 13 -92.5492371031 -9.74D-03 5.50D-03 1.00D-01 13.1 d= 0,ls=0.0,diis 14 -92.5610348777 -1.18D-02 5.71D-04 7.81D-04 13.1 d= 0,ls=0.0,diis 15 -92.5611299364 -9.51D-05 2.13D-05 6.83D-07 13.1 d= 0,ls=0.0,diis 16 -92.5611300013 -6.48D-08 1.44D-05 3.15D-07 13.2 d= 0,ls=0.0,diis 17 -92.5611300432 -4.19D-08 7.23D-06 5.42D-10 13.2 Total DFT energy = -92.561130043224 One electron energy = -158.767250795116 Coulomb energy = 61.173696664156 Exchange-Corr. energy = -12.292030671625 Nuclear repulsion energy = 17.324454759360 Numeric. integr. density = 14.000000879568 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428188D+01 MO Center= -9.2D-03, 7.2D-02, -7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984098 2 N s Vector 2 Occ=2.000000D+00 E=-1.030782D+01 MO Center= 1.3D-02, -1.2D-01, 1.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985123 1 C s Vector 3 Occ=2.000000D+00 E=-8.420605D-01 MO Center= -4.2D-03, 3.1D-02, -1.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.583030 2 N s 19 0.261996 3 H s 11 0.219677 2 N s 10 -0.215367 2 N s 14 -0.157293 2 N pz Vector 4 Occ=2.000000D+00 E=-5.865896D-01 MO Center= 7.3D-03, -7.4D-02, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.648268 1 C s 2 0.247805 1 C s 1 -0.212485 1 C s 14 0.212227 2 N pz Vector 5 Occ=2.000000D+00 E=-3.834896D-01 MO Center= 3.0D-03, -3.6D-02, 4.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.447403 1 C s 15 -0.421185 2 N s 14 -0.322240 2 N pz 18 -0.272002 2 N pz 5 0.245152 1 C pz 9 0.206124 1 C pz 19 0.179138 3 H s Vector 6 Occ=2.000000D+00 E=-2.555385D-01 MO Center= -6.1D-03, 4.2D-02, -9.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.478289 2 N py 13 0.408061 2 N py 8 0.312008 1 C py 4 0.286973 1 C py Vector 7 Occ=2.000000D+00 E=-2.549257D-01 MO Center= -1.8D-03, 6.0D-03, -8.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.478022 2 N px 12 0.407107 2 N px 7 0.324243 1 C px 3 0.300167 1 C px Vector 8 Occ=0.000000D+00 E=-1.218831D-01 MO Center= 3.1D-03, -3.9D-02, 5.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.498001 1 C py 4 0.470521 1 C py 17 -0.385030 2 N py 13 -0.317429 2 N py Vector 9 Occ=0.000000D+00 E=-1.207976D-01 MO Center= 5.2D-03, -5.5D-02, 5.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.492332 1 C px 3 0.465290 1 C px 16 -0.399670 2 N px 12 -0.327827 2 N px Vector 10 Occ=0.000000D+00 E=-2.849053D-02 MO Center= 9.7D-03, -9.4D-02, 5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.750771 2 N s 9 0.599927 1 C pz 5 0.522924 1 C pz 20 -0.335776 3 H s 6 -0.208740 1 C s 14 0.197328 2 N pz 18 0.189827 2 N pz 19 -0.156754 3 H s Vector 11 Occ=0.000000D+00 E= 2.004313D-01 MO Center= 4.2D-03, -3.5D-02, -1.8D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.918818 3 H s 15 -1.140865 2 N s 18 0.830464 2 N pz 14 0.301251 2 N pz 9 0.251762 1 C pz 6 -0.192995 1 C s Vector 12 Occ=0.000000D+00 E= 6.934710D-01 MO Center= 1.2D-02, -1.1D-01, 1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.015712 1 C py 8 -0.997880 1 C py 9 -0.161762 1 C pz Vector 13 Occ=0.000000D+00 E= 6.944858D-01 MO Center= 1.2D-02, -1.2D-01, 1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025755 1 C px 7 -1.013353 1 C px Vector 14 Occ=0.000000D+00 E= 7.286308D-01 MO Center= 1.9D-02, -1.8D-01, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.321621 1 C pz 5 -0.993531 1 C pz 18 0.590564 2 N pz 2 -0.252935 1 C s 15 0.238820 2 N s 20 0.221122 3 H s 8 -0.172623 1 C py Vector 15 Occ=0.000000D+00 E= 1.078812D+00 MO Center= 1.8D-02, -1.6D-01, -7.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.978071 3 H s 17 0.743429 2 N py 13 -0.677383 2 N py 15 -0.508547 2 N s 2 -0.466721 1 C s 18 0.461057 2 N pz 6 0.360335 1 C s 8 -0.238447 1 C py 14 0.220018 2 N pz Vector 16 Occ=0.000000D+00 E= 1.083418D+00 MO Center= -8.8D-03, 6.8D-02, -6.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.029234 2 N px 16 -1.019098 2 N px 7 0.280976 1 C px Vector 17 Occ=0.000000D+00 E= 1.089748D+00 MO Center= -2.9D-02, 2.4D-01, -8.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.899044 3 H s 13 0.775049 2 N py 17 -0.705264 2 N py 15 -0.417254 2 N s 2 -0.414692 1 C s 18 0.387836 2 N pz 6 0.287744 1 C s 20 -0.217447 3 H s 14 0.212656 2 N pz 8 0.159449 1 C py center of mass -------------- x = 0.00147960 y = -0.03106775 z = 0.14935889 moments of inertia (a.u.) ------------------ 92.832553957432 0.097087677208 -0.952322871425 0.097087677208 91.982060293499 8.495473565407 -0.952322871425 8.495473565407 0.872384494842 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.013894 -0.002998 -0.002998 0.019891 1 0 1 0 -0.114656 0.152622 0.152622 -0.419899 1 0 0 1 -0.413722 -0.484730 -0.484730 0.555737 2 2 0 0 -9.160939 -4.583221 -4.583221 0.005502 2 1 1 0 -0.003966 0.022598 0.022598 -0.049161 2 1 0 1 0.006134 -0.236663 -0.236663 0.479459 2 0 2 0 -9.125663 -4.784695 -4.784695 0.443727 2 0 1 1 -0.060199 2.124803 2.124803 -4.309804 2 0 0 2 -6.138122 -28.369844 -28.369844 50.601565 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.023706 -0.228767 2.186776 0.002004 -0.017916 0.201422 2 N -0.017444 0.136131 -1.373539 0.001947 -0.013751 -0.496327 3 H -0.000239 -0.000215 -2.950144 -0.003951 0.031667 0.294905 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.561130 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 13.4 Time prior to 1st pass: 13.4 #quartets = 2.988D+03 #integrals = 2.219D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.2891034407 -1.11D+02 7.77D-02 3.41D+00 13.7 d= 0,ls=0.0,diis 2 -91.9738045526 3.15D-01 9.78D-02 5.26D+00 13.7 d= 0,ls=0.0,diis 3 -91.8625922533 1.11D-01 8.55D-02 4.32D+00 13.8 d= 0,ls=0.0,diis 4 -92.3621806722 -5.00D-01 1.64D-02 2.06D+00 13.8 d= 0,ls=0.0,diis 5 -92.5544639744 -1.92D-01 5.12D-03 3.94D-01 13.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.5741108203 -1.96D-02 8.92D-03 2.03D-01 13.9 d= 0,ls=0.0,diis 7 -92.5981206379 -2.40D-02 9.61D-04 4.17D-05 13.9 d= 0,ls=0.0,diis 8 -92.5979484058 1.72D-04 7.15D-04 1.45D-03 13.9 d= 0,ls=0.0,diis 9 -92.5981260141 -1.78D-04 8.39D-05 7.38D-06 13.9 d= 0,ls=0.0,diis 10 -92.5981271573 -1.14D-06 6.32D-06 1.97D-08 14.0 d= 0,ls=0.0,diis 11 -92.5981271578 -5.73D-10 3.05D-06 2.16D-08 14.0 Total DFT energy = -92.598127157829 One electron energy = -161.798253075643 Coulomb energy = 62.650848779553 Exchange-Corr. energy = -12.362245970006 Nuclear repulsion energy = 18.911523108266 Numeric. integr. density = 13.999999037495 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428363D+01 MO Center= -1.4D-03, 1.8D-02, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984152 2 N s Vector 2 Occ=2.000000D+00 E=-1.029699D+01 MO Center= 7.9D-03, -6.4D-02, 1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985098 1 C s Vector 3 Occ=2.000000D+00 E=-8.703370D-01 MO Center= -2.9D-03, 2.7D-02, -9.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564525 2 N s 19 0.276774 3 H s 11 0.220034 2 N s 10 -0.217770 2 N s 14 -0.153728 2 N pz Vector 4 Occ=2.000000D+00 E=-6.173016D-01 MO Center= 3.8D-03, -2.8D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.548806 1 C s 14 0.276228 2 N pz 2 0.222445 1 C s 1 -0.190751 1 C s 18 0.187024 2 N pz 19 -0.163320 3 H s Vector 5 Occ=2.000000D+00 E=-3.828696D-01 MO Center= 6.2D-03, -4.9D-02, 6.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.578347 1 C s 15 -0.380801 2 N s 14 -0.280536 2 N pz 5 0.277978 1 C pz 18 -0.248722 2 N pz 9 0.203535 1 C pz 2 0.168385 1 C s 1 -0.150016 1 C s Vector 6 Occ=2.000000D+00 E=-2.763315D-01 MO Center= 1.5D-03, -5.8D-03, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.483395 2 N py 13 0.417905 2 N py 8 0.299315 1 C py 4 0.285404 1 C py Vector 7 Occ=2.000000D+00 E=-2.763303D-01 MO Center= 1.5D-03, -8.0D-03, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.483784 2 N px 12 0.418251 2 N px 7 0.299738 1 C px 3 0.285849 1 C px Vector 8 Occ=0.000000D+00 E=-1.024548D-01 MO Center= 5.0D-03, -3.8D-02, 4.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.523228 1 C py 4 0.475893 1 C py 17 -0.407057 2 N py 13 -0.324271 2 N py Vector 9 Occ=0.000000D+00 E=-1.024513D-01 MO Center= 5.0D-03, -3.9D-02, 4.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.523734 1 C px 3 0.476321 1 C px 16 -0.407415 2 N px 12 -0.324590 2 N px Vector 10 Occ=0.000000D+00 E= 3.434379D-02 MO Center= 4.2D-03, -3.4D-02, 3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.024759 2 N s 9 0.653057 1 C pz 5 0.510623 1 C pz 20 -0.481624 3 H s 6 -0.321858 1 C s 18 0.201176 2 N pz 14 0.198105 2 N pz 19 -0.178626 3 H s Vector 11 Occ=0.000000D+00 E= 2.118020D-01 MO Center= -6.9D-03, 5.4D-02, -1.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.025849 3 H s 15 -1.106952 2 N s 18 0.900000 2 N pz 9 0.367992 1 C pz 6 -0.308856 1 C s 14 0.297634 2 N pz Vector 12 Occ=0.000000D+00 E= 7.016441D-01 MO Center= 1.0D-02, -7.7D-02, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.479488 1 C pz 5 -0.970844 1 C pz 18 0.805753 2 N pz 6 -0.316706 1 C s 15 0.307584 2 N s 20 0.285227 3 H s 19 0.230022 3 H s Vector 13 Occ=0.000000D+00 E= 7.038601D-01 MO Center= 7.9D-03, -6.4D-02, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.037851 1 C px 7 -1.033824 1 C px Vector 14 Occ=0.000000D+00 E= 7.038683D-01 MO Center= 7.9D-03, -7.4D-02, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.037433 1 C py 8 -1.035056 1 C py Vector 15 Occ=0.000000D+00 E= 1.082054D+00 MO Center= -1.3D-03, 1.6D-02, -6.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.048029 2 N px 12 1.038572 2 N px 7 0.306114 1 C px Vector 16 Occ=0.000000D+00 E= 1.082054D+00 MO Center= -1.3D-03, 1.7D-02, -6.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.047029 2 N py 13 1.037694 2 N py 8 0.305696 1 C py Vector 17 Occ=0.000000D+00 E= 1.135826D+00 MO Center= 5.7D-03, -4.4D-02, 5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.628178 1 C s 2 -1.463528 1 C s 18 -0.754472 2 N pz 19 -0.578339 3 H s 9 -0.506068 1 C pz 20 -0.254466 3 H s 14 -0.226791 2 N pz 11 -0.204303 2 N s 15 0.152077 2 N s center of mass -------------- x = 0.00485688 y = -0.03303220 z = 0.03119262 moments of inertia (a.u.) ------------------ 76.813393380926 0.019499336140 -0.415964756625 0.019499336140 76.647028705641 3.593111700148 -0.415964756625 3.593111700148 0.170879718320 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.002743 -0.031493 -0.031493 0.060242 1 0 1 0 0.015713 0.208796 0.208796 -0.401878 1 0 0 1 -0.496569 0.244218 0.244218 -0.985005 2 2 0 0 -9.025771 -4.513638 -4.513638 0.001505 2 1 1 0 -0.000378 0.006008 0.006008 -0.012394 2 1 0 1 0.010540 -0.107344 -0.107344 0.225229 2 0 2 0 -9.022635 -4.562817 -4.562817 0.102999 2 0 1 1 -0.083051 0.926540 0.926540 -1.936131 2 0 0 2 -6.668340 -24.499632 -24.499632 42.330923 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.014940 -0.120624 1.889582 0.001306 -0.011316 0.240610 2 N -0.002657 0.033228 -1.354796 -0.003756 0.027972 -0.687095 3 H -0.010797 0.089273 -2.838925 0.002450 -0.016656 0.446485 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.598127 string: sum0,sum0_old= 4056.7304445851823 1469.7165073037588 1 F 5.0000000000000010E-002 0 string: s=g and itm reset to 0 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 14.2 Time prior to 1st pass: 14.2 #quartets = 3.078D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6027060529 -1.20D+02 8.04D-02 2.46D+00 14.3 d= 0,ls=0.0,diis 2 -92.7946069686 -1.92D-01 3.82D-02 3.90D-01 14.3 d= 0,ls=0.0,diis 3 -92.8009055538 -6.30D-03 1.88D-02 3.36D-01 14.4 d= 0,ls=0.0,diis 4 -92.8325962266 -3.17D-02 4.00D-03 2.89D-02 14.4 d= 0,ls=0.0,diis 5 -92.8357607946 -3.16D-03 2.97D-04 3.92D-05 14.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8357652660 -4.47D-06 2.24D-05 5.63D-07 14.5 d= 0,ls=0.0,diis 7 -92.8357653218 -5.58D-08 5.44D-06 4.40D-09 14.5 Total DFT energy = -92.835765321849 One electron energy = -177.908080285305 Coulomb energy = 70.870860009184 Exchange-Corr. energy = -12.781153156758 Nuclear repulsion energy = 26.982608111030 Numeric. integr. density = 14.000000035935 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.424213D+01 MO Center= 2.3D-02, 4.3D-02, 5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985466 2 N s Vector 2 Occ=2.000000D+00 E=-1.013679D+01 MO Center= -2.2D-03, -2.1D-03, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984640 1 C s Vector 3 Occ=2.000000D+00 E=-9.947044D-01 MO Center= 1.4D-02, 2.6D-02, 9.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.590618 2 N s 5 0.242916 1 C pz 14 -0.219956 2 N pz 10 -0.202689 2 N s 11 0.190185 2 N s 2 0.177805 1 C s 1 -0.175604 1 C s 9 -0.150220 1 C pz Vector 4 Occ=2.000000D+00 E=-6.244284D-01 MO Center= 2.3D-02, 2.7D-02, -1.1D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.359208 1 C s 5 0.341958 1 C pz 19 -0.311185 3 H s 9 0.172958 1 C pz Vector 5 Occ=2.000000D+00 E=-3.998031D-01 MO Center= 1.1D-02, 2.1D-02, 3.4D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310773 1 C px 12 0.312307 2 N px 16 0.249653 2 N px 7 0.242527 1 C px 4 -0.224859 1 C py 13 -0.225969 2 N py 17 -0.180636 2 N py 8 -0.175480 1 C py Vector 6 Occ=2.000000D+00 E=-3.996898D-01 MO Center= 1.4D-04, 6.1D-03, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.310191 1 C py 13 0.311556 2 N py 17 0.248939 2 N py 8 0.242685 1 C py 3 0.224441 1 C px 12 0.225500 2 N px 16 0.180169 2 N px 7 0.175636 1 C px Vector 7 Occ=2.000000D+00 E=-3.505656D-01 MO Center= 2.5D-02, 4.8D-02, 8.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499010 2 N s 14 0.434538 2 N pz 18 0.384187 2 N pz 5 -0.212911 1 C pz 20 0.168159 3 H s Vector 8 Occ=0.000000D+00 E= 8.150635D-02 MO Center= -3.2D-02, -4.0D-02, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.611436 1 C py 17 -0.574126 2 N py 7 0.441135 1 C px 16 -0.415459 2 N px 20 0.414615 3 H s 6 -0.397477 1 C s 13 -0.316062 2 N py 4 0.279118 1 C py 12 -0.228592 2 N px 3 0.201638 1 C px Vector 9 Occ=0.000000D+00 E= 8.619068D-02 MO Center= 7.9D-03, 1.6D-02, -9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.644337 1 C px 16 -0.595504 2 N px 8 -0.466210 1 C py 17 0.430877 2 N py 12 -0.322057 2 N px 3 0.287263 1 C px 13 0.233025 2 N py 4 -0.207850 1 C py Vector 10 Occ=0.000000D+00 E= 1.645926D-01 MO Center= 6.6D-02, 8.2D-02, -1.6D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -2.198179 3 H s 6 2.032886 1 C s 9 -0.755229 1 C pz 5 -0.252800 1 C pz 8 0.219762 1 C py 18 0.210351 2 N pz 15 -0.187853 2 N s 7 0.164203 1 C px 17 -0.151409 2 N py Vector 11 Occ=0.000000D+00 E= 3.469381D-01 MO Center= 4.3D-02, 6.1D-02, -4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.522535 2 N s 9 3.224992 1 C pz 20 2.091844 3 H s 6 1.821388 1 C s 18 1.120713 2 N pz 19 -0.318195 3 H s 2 -0.165370 1 C s Vector 12 Occ=0.000000D+00 E= 6.842951D-01 MO Center= -2.6D-03, -2.9D-03, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.846219 1 C px 7 -0.832869 1 C px 4 -0.612277 1 C py 8 0.602618 1 C py Vector 13 Occ=0.000000D+00 E= 6.853066D-01 MO Center= -5.0D-02, -6.8D-02, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.845514 1 C py 8 -0.832210 1 C py 3 0.611782 1 C px 7 -0.603396 1 C px 9 0.182347 1 C pz 15 -0.167837 2 N s Vector 14 Occ=0.000000D+00 E= 8.649100D-01 MO Center= -4.5D-02, -6.2D-02, -6.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.763810 1 C pz 20 1.513924 3 H s 15 -1.166546 2 N s 6 -1.011628 1 C s 19 0.807968 3 H s 5 -0.686172 1 C pz 18 -0.284722 2 N pz 14 -0.158324 2 N pz Vector 15 Occ=0.000000D+00 E= 9.868833D-01 MO Center= 3.3D-02, 5.6D-02, 5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.838058 2 N pz 15 -1.768253 2 N s 6 1.749576 1 C s 9 0.748633 1 C pz 14 -0.664474 2 N pz 19 0.603823 3 H s 5 0.494745 1 C pz 20 -0.447341 3 H s 2 0.319346 1 C s Vector 16 Occ=0.000000D+00 E= 1.162954D+00 MO Center= 2.3D-02, 4.3D-02, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.016721 2 N px 12 -0.848743 2 N px 17 -0.735649 2 N py 13 0.614108 2 N py 7 -0.473989 1 C px 8 0.342955 1 C py Vector 17 Occ=0.000000D+00 E= 1.166359D+00 MO Center= 6.5D-02, 1.0D-01, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019433 2 N py 13 -0.845062 2 N py 16 0.737982 2 N px 12 -0.611325 2 N px 8 -0.480364 1 C py 7 -0.349696 1 C px 9 0.309358 1 C pz 20 0.169435 3 H s center of mass -------------- x = 0.02404264 y = 0.04375556 z = -0.00079073 moments of inertia (a.u.) ------------------ 31.830710514419 -0.029613555343 -0.448123335561 -0.029613555343 31.799367498542 -0.921453831883 -0.448123335561 -0.921453831883 0.068032232322 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.007787 -0.177992 -0.177992 0.363772 1 0 1 0 0.001040 -0.318126 -0.318126 0.637291 1 0 0 1 -1.022711 0.169767 0.169767 -1.362245 2 2 0 0 -7.989341 -4.004702 -4.004702 0.020063 2 1 1 0 0.000985 -0.015845 -0.015845 0.032675 2 1 0 1 -0.096265 -0.106754 -0.106754 0.117242 2 0 2 0 -7.990606 -4.022825 -4.022825 0.055045 2 0 1 1 -0.138956 -0.236305 -0.236305 0.333654 2 0 0 2 -7.479013 -13.520986 -13.520986 19.562959 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.004197 -0.004143 -0.933849 0.009793 0.017361 0.402538 2 N 0.044296 0.081209 0.994603 -0.008829 -0.017189 -0.524474 3 H 0.078883 0.093687 -2.721372 -0.000964 -0.000173 0.121936 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.835765 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 14.7 Time prior to 1st pass: 14.7 #quartets = 2.969D+03 #integrals = 2.213D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.3365731601 -1.11D+02 2.76D-02 3.07D-01 14.9 d= 0,ls=0.0,diis 2 -91.3423247023 -5.75D-03 5.60D-02 2.79D-01 15.0 d= 0,ls=0.0,diis 3 -90.7583307007 5.84D-01 5.45D-02 4.51D+00 15.0 d= 0,ls=0.0,diis 4 -91.3606468297 -6.02D-01 7.20D-03 1.26D-01 15.0 d= 0,ls=0.0,diis 5 -91.3744529775 -1.38D-02 1.81D-03 4.85D-03 15.1 Resetting Diis d= 0,ls=0.0,diis 6 -91.3749728700 -5.20D-04 8.19D-04 4.26D-04 15.1 d= 0,ls=0.0,diis 7 -91.3750249927 -5.21D-05 1.61D-03 4.29D-05 15.1 d= 0,ls=0.0,diis 8 -91.3743590986 6.66D-04 1.50D-03 5.86D-03 15.2 d= 0,ls=0.0,diis 9 -91.3750303447 -6.71D-04 4.45D-05 3.54D-07 15.2 d= 0,ls=0.0,diis 10 -91.3750303914 -4.67D-08 1.91D-05 3.25D-07 15.2 d= 0,ls=0.0,diis 11 -91.3750304344 -4.30D-08 2.95D-06 1.07D-08 15.2 Total DFT energy = -91.375030434360 One electron energy = -160.075486555762 Coulomb energy = 61.722462303440 Exchange-Corr. energy = -12.502949476655 Nuclear repulsion energy = 19.480943294618 Numeric. integr. density = 14.000002928074 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.437686D+01 MO Center= 1.2D-01, 1.5D-01, 9.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984008 2 N s Vector 2 Occ=2.000000D+00 E=-1.033620D+01 MO Center= -6.0D-02, -8.1D-02, -1.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985856 1 C s Vector 3 Occ=2.000000D+00 E=-8.251377D-01 MO Center= 3.5D-02, 4.1D-02, -1.3D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.401238 3 H s 5 -0.264573 1 C pz 6 0.264295 1 C s 1 -0.260180 1 C s 2 0.184422 1 C s 20 0.160192 3 H s Vector 4 Occ=2.000000D+00 E=-7.183769D-01 MO Center= 1.1D-01, 1.4D-01, 7.8D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.767662 2 N s 11 0.248995 2 N s 10 -0.241283 2 N s Vector 5 Occ=2.000000D+00 E=-3.800864D-01 MO Center= -1.6D-02, -2.2D-02, 6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654167 1 C s 5 0.354399 1 C pz 14 -0.280167 2 N pz 15 -0.272017 2 N s 18 -0.271533 2 N pz 20 -0.229145 3 H s 19 -0.162348 3 H s 9 0.153161 1 C pz Vector 6 Occ=2.000000D+00 E=-2.652116D-01 MO Center= -1.7D-02, -2.4D-02, 7.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.302465 2 N py 8 0.290437 1 C py 13 0.281063 2 N py 4 0.276810 1 C py 16 0.235206 2 N px 7 0.225642 1 C px 12 0.218575 2 N px 3 0.215039 1 C px 18 -0.174018 2 N pz 14 -0.172523 2 N pz Vector 7 Occ=2.000000D+00 E=-2.628960D-01 MO Center= 5.6D-02, 7.0D-02, 2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.362275 2 N px 12 0.339834 2 N px 17 -0.281490 2 N py 7 0.264838 1 C px 13 -0.264053 2 N py 3 0.247799 1 C px 8 -0.205781 1 C py 4 -0.192541 1 C py Vector 8 Occ=0.000000D+00 E=-1.575142D-01 MO Center= -3.2D-02, -4.3D-02, 4.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416174 1 C s 17 0.356714 2 N py 13 0.327453 2 N py 4 -0.307646 1 C py 16 0.277098 2 N px 8 -0.264959 1 C py 12 0.254350 2 N px 3 -0.239027 1 C px 20 -0.235257 3 H s 7 -0.205729 1 C px Vector 9 Occ=0.000000D+00 E=-1.458415D-01 MO Center= 3.2D-03, 1.5D-03, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.374537 1 C px 7 0.373643 1 C px 16 -0.301785 2 N px 4 -0.291014 1 C py 8 -0.290319 1 C py 12 -0.276117 2 N px 17 0.234488 2 N py 13 0.214543 2 N py Vector 10 Occ=0.000000D+00 E=-5.704841D-02 MO Center= 1.0D-01, 1.3D-01, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.739186 1 C s 18 0.554566 2 N pz 14 0.463603 2 N pz 5 0.336221 1 C pz 20 -0.296016 3 H s 9 0.217231 1 C pz 15 -0.211591 2 N s 8 0.197915 1 C py 7 0.153547 1 C px Vector 11 Occ=0.000000D+00 E= 2.375368D-01 MO Center= 2.1D-01, 2.7D-01, -2.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 6.540901 3 H s 6 -5.693651 1 C s 9 1.719504 1 C pz 8 -0.482759 1 C py 7 -0.376955 1 C px 5 0.178641 1 C pz 19 -0.178701 3 H s 15 -0.150965 2 N s Vector 12 Occ=0.000000D+00 E= 6.445393D-01 MO Center= -1.7D-01, -2.2D-01, -7.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -3.913790 3 H s 6 3.769011 1 C s 9 -1.795378 1 C pz 8 1.106667 1 C py 7 0.861814 1 C px 4 -0.647845 1 C py 3 -0.503431 1 C px 19 -0.372365 3 H s 15 0.202433 2 N s 18 -0.177533 2 N pz Vector 13 Occ=0.000000D+00 E= 6.684400D-01 MO Center= -5.8D-02, -7.8D-02, -9.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.808813 1 C px 7 -0.804911 1 C px 4 -0.628449 1 C py 8 0.625418 1 C py Vector 14 Occ=0.000000D+00 E= 7.362433D-01 MO Center= -1.5D-01, -2.0D-01, -9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -5.279103 3 H s 6 4.963361 1 C s 9 -3.035852 1 C pz 5 0.581382 1 C pz 18 -0.513837 2 N pz 15 0.492740 2 N s 19 -0.451959 3 H s 4 0.423850 1 C py 3 0.328706 1 C px 8 0.155238 1 C py Vector 15 Occ=0.000000D+00 E= 1.053632D+00 MO Center= 8.3D-02, 1.1D-01, 4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.222136 1 C s 17 0.689902 2 N py 13 -0.666625 2 N py 2 -0.535845 1 C s 16 0.535913 2 N px 12 -0.517996 2 N px 20 -0.466910 3 H s 5 -0.446005 1 C pz 19 -0.349987 3 H s 4 0.195708 1 C py Vector 16 Occ=0.000000D+00 E= 1.063543D+00 MO Center= 1.2D-01, 1.5D-01, 9.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.816708 2 N px 12 0.804825 2 N px 17 0.634581 2 N py 13 -0.625348 2 N py 7 0.220469 1 C px 8 -0.171305 1 C py Vector 17 Occ=0.000000D+00 E= 1.121291D+00 MO Center= 6.2D-02, 7.8D-02, 6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.931006 1 C s 20 -2.108322 3 H s 18 0.993873 2 N pz 14 -0.840594 2 N pz 19 -0.517701 3 H s 9 -0.480247 1 C pz 2 -0.465805 1 C s 5 -0.308015 1 C pz 8 0.303765 1 C py 17 -0.248120 2 N py center of mass -------------- x = 0.06971797 y = 0.08566758 z = 0.00327960 moments of inertia (a.u.) ------------------ 98.192443049090 -0.977639710818 -8.155090177741 -0.977639710818 97.670344438696 -10.629860949058 -8.155090177741 -10.629860949058 2.023796598705 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.120076 -0.430119 -0.430119 0.980314 1 0 1 0 0.153679 -0.524638 -0.524638 1.202955 1 0 0 1 -0.620924 0.343827 0.343827 -1.308578 2 2 0 0 -8.662230 -4.553150 -4.553150 0.444070 2 1 1 0 0.008835 -0.282102 -0.282102 0.573039 2 1 0 1 -0.002297 -1.987958 -1.987958 3.973620 2 0 2 0 -8.658731 -4.699268 -4.699268 0.739804 2 0 1 1 0.002599 -2.594490 -2.594490 5.191579 2 0 0 2 -6.478068 -29.303499 -29.303499 52.128931 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.114186 -0.153642 -1.891267 0.864510 1.107129 -3.967290 2 N 0.226662 0.290176 1.822924 0.016782 0.021864 0.191570 3 H 0.078795 0.093576 -2.721439 -0.881292 -1.128992 3.775720 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -91.375030 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 15.4 Time prior to 1st pass: 15.4 #quartets = 2.996D+03 #integrals = 2.249D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.1602316824 -1.12D+02 9.12D-02 2.97D+00 15.7 d= 0,ls=0.0,diis 2 -91.6927875041 4.67D-01 1.14D-01 5.06D+00 15.7 d= 0,ls=0.0,diis 3 -91.0320014614 6.61D-01 7.09D-02 8.86D+00 15.7 d= 0,ls=0.0,diis 4 -92.4128586612 -1.38D+00 7.12D-03 6.22D-03 15.9 d= 0,ls=0.0,diis 5 -92.4094053108 3.45D-03 1.17D-03 3.63D-02 15.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.4109355125 -1.53D-03 2.39D-04 2.41D-02 15.9 d= 0,ls=0.0,diis 7 -92.4111071054 -1.72D-04 2.37D-02 2.27D-02 16.0 d= 0,ls=0.0,diis 8 -92.2830088342 1.28D-01 2.09D-02 1.11D+00 16.0 d= 0,ls=0.0,diis 9 -92.4137161560 -1.31D-01 1.62D-04 2.87D-05 16.0 d= 0,ls=0.0,diis 10 -92.4137172633 -1.11D-06 8.50D-05 1.72D-05 16.1 d= 0,ls=0.0,diis 11 -92.4137193600 -2.10D-06 1.29D-05 7.49D-09 16.1 d= 0,ls=0.0,diis 12 -92.4137193652 -5.18D-09 7.24D-06 2.50D-08 16.1 Total DFT energy = -92.413719365153 One electron energy = -162.200779522679 Coulomb energy = 62.784018206993 Exchange-Corr. energy = -12.411909587446 Nuclear repulsion energy = 19.414951537980 Numeric. integr. density = 13.999999456840 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.436582D+01 MO Center= 1.3D-01, 1.7D-01, 8.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984218 2 N s Vector 2 Occ=2.000000D+00 E=-1.024017D+01 MO Center= -9.2D-02, -1.3D-01, -7.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985381 1 C s Vector 3 Occ=2.000000D+00 E=-8.045998D-01 MO Center= 3.9D-02, 4.6D-02, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397990 1 C s 15 0.381982 2 N s 19 0.261978 3 H s 2 0.202367 1 C s 1 -0.196407 1 C s Vector 4 Occ=2.000000D+00 E=-7.263832D-01 MO Center= 6.0D-02, 7.4D-02, -9.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611322 2 N s 5 0.264726 1 C pz 19 -0.246457 3 H s 11 0.194549 2 N s 10 -0.190737 2 N s Vector 5 Occ=2.000000D+00 E=-3.946663D-01 MO Center= 4.7D-02, 5.6D-02, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.443597 1 C s 15 -0.426454 2 N s 14 -0.325705 2 N pz 5 0.316180 1 C pz 18 -0.288476 2 N pz 9 0.158482 1 C pz Vector 6 Occ=2.000000D+00 E=-2.879370D-01 MO Center= -3.4D-02, -5.4D-02, 8.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.306406 1 C py 17 0.280483 2 N py 4 0.272659 1 C py 13 0.268162 2 N py 7 0.226351 1 C px 16 0.207179 2 N px 3 0.201425 1 C px 12 0.198077 2 N px 14 -0.188727 2 N pz 18 -0.185276 2 N pz Vector 7 Occ=2.000000D+00 E=-2.855542D-01 MO Center= 3.9D-02, 4.6D-02, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.335980 2 N px 12 0.322112 2 N px 7 0.291996 1 C px 3 0.259572 1 C px 17 -0.248199 2 N py 13 -0.237953 2 N py 8 -0.215706 1 C py 4 -0.191754 1 C py Vector 8 Occ=0.000000D+00 E=-1.284150D-01 MO Center= -5.3D-02, -7.9D-02, 3.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.425877 1 C s 17 0.379851 2 N py 13 0.337006 2 N py 4 -0.305310 1 C py 8 -0.301609 1 C py 16 0.280605 2 N px 12 0.248957 2 N px 20 -0.241253 3 H s 3 -0.225540 1 C px 7 -0.222822 1 C px Vector 9 Occ=0.000000D+00 E=-1.099482D-01 MO Center= -5.6D-06, -7.2D-03, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.401293 1 C px 16 -0.358252 2 N px 3 0.352006 1 C px 12 -0.306721 2 N px 8 -0.296447 1 C py 17 0.264651 2 N py 4 -0.260037 1 C py 13 0.226584 2 N py Vector 10 Occ=0.000000D+00 E= 5.593981D-02 MO Center= 8.3D-02, 1.1D-01, 4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.085779 1 C s 18 0.665494 2 N pz 15 -0.491324 2 N s 20 -0.459139 3 H s 14 0.438945 2 N pz 9 0.349168 1 C pz 5 0.313845 1 C pz 8 0.266838 1 C py 7 0.197163 1 C px Vector 11 Occ=0.000000D+00 E= 2.373384D-01 MO Center= 1.7D-01, 2.2D-01, -1.9D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 4.031375 3 H s 6 -2.963542 1 C s 9 1.579895 1 C pz 8 -0.350517 1 C py 15 -0.325721 2 N s 5 0.269322 1 C pz 7 -0.258748 1 C px 18 0.206071 2 N pz Vector 12 Occ=0.000000D+00 E= 6.834446D-01 MO Center= -1.3D-01, -1.9D-01, -5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.834126 3 H s 6 1.679769 1 C s 9 -1.425460 1 C pz 8 0.969057 1 C py 7 0.715699 1 C px 4 -0.686871 1 C py 3 -0.507404 1 C px 19 -0.393073 3 H s 15 0.265892 2 N s 13 -0.192399 2 N py Vector 13 Occ=0.000000D+00 E= 6.959491D-01 MO Center= -9.3D-02, -1.3D-01, -8.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.839796 1 C px 7 -0.827286 1 C px 4 -0.620381 1 C py 8 0.611139 1 C py Vector 14 Occ=0.000000D+00 E= 7.127369D-01 MO Center= -2.6D-01, -3.5D-01, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.740989 1 C pz 20 2.624535 3 H s 6 -2.049596 1 C s 15 -0.871961 2 N s 18 0.686894 2 N pz 5 -0.579428 1 C pz 19 0.457280 3 H s 4 -0.412169 1 C py 3 -0.304550 1 C px 14 -0.155004 2 N pz Vector 15 Occ=0.000000D+00 E= 9.782002D-01 MO Center= -4.7D-02, -7.1D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.800391 1 C s 2 -0.883479 1 C s 19 -0.673805 3 H s 5 -0.636207 1 C pz 18 0.543898 2 N pz 20 -0.354731 3 H s 17 0.340935 2 N py 15 -0.321654 2 N s 13 -0.305832 2 N py 9 0.279291 1 C pz Vector 16 Occ=0.000000D+00 E= 1.076265D+00 MO Center= 1.3D-01, 1.7D-01, 8.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.857814 2 N px 12 0.825537 2 N px 17 0.633691 2 N py 13 -0.609848 2 N py 7 0.253743 1 C px 8 -0.187447 1 C py Vector 17 Occ=0.000000D+00 E= 1.122781D+00 MO Center= 1.4D-01, 1.8D-01, 6.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.680498 1 C s 20 -1.391259 3 H s 9 -0.899371 1 C pz 17 -0.799225 2 N py 13 0.701650 2 N py 16 -0.590359 2 N px 12 0.518277 2 N px 8 0.433138 1 C py 14 -0.433348 2 N pz 18 0.427427 2 N pz center of mass -------------- x = 0.05564680 y = 0.06176099 z = 0.06582460 moments of inertia (a.u.) ------------------ 72.765352545837 -1.583387761762 -8.483258653999 -1.583387761762 71.794522878073 -11.472157085355 -8.483258653999 -11.472157085355 3.312246757839 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.068761 -0.360770 -0.360770 0.790302 1 0 1 0 0.093206 -0.393449 -0.393449 0.880103 1 0 0 1 -0.768935 -0.152680 -0.152680 -0.463575 2 2 0 0 -8.823355 -4.726762 -4.726762 0.630168 2 1 1 0 0.017470 -0.412092 -0.412092 0.841653 2 1 0 1 -0.036589 -2.110257 -2.110257 4.183925 2 0 2 0 -8.814554 -4.970516 -4.970516 1.126479 2 0 1 1 -0.039378 -2.851512 -2.851512 5.663646 2 0 0 2 -7.164594 -23.102657 -23.102657 39.040720 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.174410 -0.249407 -1.500762 0.169248 0.229313 -1.268126 2 N 0.251120 0.326118 1.608926 0.036499 0.049367 0.252042 3 H 0.078923 0.093721 -2.721487 -0.205747 -0.278680 1.016084 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.413719 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 16.3 Time prior to 1st pass: 16.3 #quartets = 3.080D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.3928811710 -1.23D+02 1.63D-01 1.28D+01 16.5 d= 0,ls=0.0,diis 2 -92.0969772821 -1.70D+00 3.89D-02 1.81D-01 16.6 d= 0,ls=0.0,diis 3 -92.1231949151 -2.62D-02 1.07D-02 4.07D-02 16.6 d= 0,ls=0.0,diis 4 -92.1290244910 -5.83D-03 2.64D-03 7.31D-03 16.7 d= 0,ls=0.0,diis 5 -92.1298914550 -8.67D-04 9.11D-04 5.29D-04 16.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.1299390007 -4.75D-05 2.22D-04 3.15D-05 16.7 d= 0,ls=0.0,diis 7 -92.1299422340 -3.23D-06 4.09D-05 2.29D-07 16.8 d= 0,ls=0.0,diis 8 -92.1299422407 -6.67D-09 1.70D-05 3.30D-07 16.8 d= 0,ls=0.0,diis 9 -92.1299422723 -3.16D-08 2.80D-06 3.22D-09 16.9 Total DFT energy = -92.129942272326 One electron energy = -187.248359782723 Coulomb energy = 75.802561705204 Exchange-Corr. energy = -13.086776053200 Nuclear repulsion energy = 32.402631858393 Numeric. integr. density = 13.999999946680 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.419321D+01 MO Center= 1.5D-01, 2.1D-01, 4.5D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985305 2 N s Vector 2 Occ=2.000000D+00 E=-1.013238D+01 MO Center= -9.6D-02, -1.5D-01, -2.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985264 1 C s Vector 3 Occ=2.000000D+00 E=-1.016358D+00 MO Center= 4.6D-02, 6.2D-02, 1.5D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474510 2 N s 5 0.236550 1 C pz 10 -0.237483 2 N s 1 -0.230381 1 C s 14 -0.211096 2 N pz 11 0.193420 2 N s 2 0.181494 1 C s Vector 4 Occ=2.000000D+00 E=-5.416367D-01 MO Center= 2.5D-02, 2.9D-02, -5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.354885 1 C pz 6 -0.246530 1 C s 19 -0.222742 3 H s 13 -0.202307 2 N py 9 0.184733 1 C pz 20 -0.175572 3 H s Vector 5 Occ=2.000000D+00 E=-4.805294D-01 MO Center= 3.0D-02, 3.8D-02, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.349176 1 C px 12 0.341701 2 N px 4 -0.240779 1 C py 13 -0.235624 2 N py 16 0.212363 2 N px 7 0.181504 1 C px Vector 6 Occ=2.000000D+00 E=-4.380941D-01 MO Center= -1.3D-01, -1.9D-01, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.316683 1 C s 4 0.307779 1 C py 14 -0.215453 2 N pz 3 0.212041 1 C px 13 0.192072 2 N py 20 -0.187417 3 H s 8 0.175442 1 C py 17 0.152925 2 N py 19 -0.153688 3 H s Vector 7 Occ=2.000000D+00 E=-3.058706D-01 MO Center= 2.5D-01, 3.6D-01, 7.4D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.420321 2 N s 14 0.407389 2 N pz 18 0.332071 2 N pz 13 0.209104 2 N py 17 0.183801 2 N py 5 -0.166663 1 C pz Vector 8 Occ=0.000000D+00 E=-2.863181D-04 MO Center= -6.5D-02, -1.0D-01, -9.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.050053 3 H s 6 1.008803 1 C s 9 -0.323379 1 C pz 19 -0.231048 3 H s 8 -0.225989 1 C py 17 0.216923 2 N py 5 -0.207261 1 C pz 13 0.181247 2 N py 7 -0.155067 1 C px Vector 9 Occ=0.000000D+00 E= 2.057210D-01 MO Center= -5.3D-02, -8.4D-02, -9.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.945146 1 C px 16 -0.776253 2 N px 8 -0.651738 1 C py 17 0.535275 2 N py 12 -0.307150 2 N px 13 0.211799 2 N py 3 0.199665 1 C px Vector 10 Occ=0.000000D+00 E= 2.640220D-01 MO Center= -7.0D-02, -1.1D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.241036 3 H s 6 -1.109709 1 C s 8 -0.968923 1 C py 9 0.706795 1 C pz 7 -0.669808 1 C px 17 0.626908 2 N py 18 -0.599190 2 N pz 15 0.516792 2 N s 16 0.433712 2 N px 5 0.278171 1 C pz Vector 11 Occ=0.000000D+00 E= 3.591382D-01 MO Center= -2.0D-02, -3.5D-02, -1.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.052062 2 N s 6 -3.193213 1 C s 9 -2.439168 1 C pz 8 -0.963584 1 C py 20 -0.702805 3 H s 7 -0.658672 1 C px 18 -0.483899 2 N pz 17 -0.458747 2 N py 16 -0.315188 2 N px Vector 12 Occ=0.000000D+00 E= 6.578895D-01 MO Center= -3.3D-02, -5.5D-02, -4.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.834730 1 C px 7 -0.621266 1 C px 4 -0.575598 1 C py 8 0.428401 1 C py 16 -0.295974 2 N px 17 0.204093 2 N py Vector 13 Occ=0.000000D+00 E= 6.646017D-01 MO Center= -1.7D-01, -2.6D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.769663 2 N s 4 0.749960 1 C py 9 0.734028 1 C pz 6 0.660263 1 C s 3 0.517970 1 C px 8 -0.508138 1 C py 18 0.460969 2 N pz 7 -0.352132 1 C px 5 -0.348766 1 C pz 20 0.238787 3 H s Vector 14 Occ=0.000000D+00 E= 8.282527D-01 MO Center= 1.1D-01, 1.5D-01, -9.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.039581 1 C s 15 -2.182008 2 N s 18 1.500552 2 N pz 20 -1.179123 3 H s 17 0.782288 2 N py 5 0.680721 1 C pz 16 0.535881 2 N px 9 -0.518823 1 C pz 8 0.323142 1 C py 19 0.306000 3 H s Vector 15 Occ=0.000000D+00 E= 9.035324D-01 MO Center= -1.6D-02, -3.4D-02, -1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.221846 3 H s 20 -0.675206 3 H s 9 0.656266 1 C pz 18 -0.348318 2 N pz 13 0.211604 2 N py 4 -0.192298 1 C py Vector 16 Occ=0.000000D+00 E= 1.207427D+00 MO Center= 9.2D-03, 8.2D-03, 2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.077391 1 C s 18 1.070682 2 N pz 14 -0.697490 2 N pz 20 0.494003 3 H s 6 -0.477744 1 C s 15 -0.342560 2 N s 5 -0.309248 1 C pz 8 0.302600 1 C py 9 0.291824 1 C pz 4 -0.283191 1 C py Vector 17 Occ=0.000000D+00 E= 1.253569D+00 MO Center= 1.1D-01, 1.5D-01, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.115881 2 N px 12 -0.881923 2 N px 17 -0.769470 2 N py 7 -0.712448 1 C px 13 0.608141 2 N py 8 0.491278 1 C py 3 0.338203 1 C px 4 -0.233212 1 C py center of mass -------------- x = 0.06544744 y = 0.08405993 z = 0.15934079 moments of inertia (a.u.) ------------------ 21.971749359666 -1.977225694870 -3.712183472854 -1.977225694870 20.440290356107 -5.448966085817 -3.712183472854 -5.448966085817 4.240710155593 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.110777 -0.516690 -0.516690 0.922602 1 0 1 0 -0.163929 -0.672522 -0.672522 1.181115 1 0 0 1 -0.954735 -0.877646 -0.877646 0.800558 2 2 0 0 -7.663139 -4.200635 -4.200635 0.738131 2 1 1 0 -0.197915 -0.632163 -0.632163 1.066411 2 1 0 1 -0.569061 -1.229571 -1.229571 1.890082 2 0 2 0 -7.815080 -4.678833 -4.678833 1.542586 2 0 1 1 -0.812424 -1.795436 -1.795436 2.778448 2 0 0 2 -6.961992 -10.260432 -10.260432 13.558872 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.181613 -0.276190 -0.412083 0.902777 1.318700 2.764264 2 N 0.276201 0.392089 0.856363 -0.932525 -1.361597 -2.693523 3 H 0.078874 0.093633 -2.721487 0.029748 0.042897 -0.070742 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.129942 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 17.0 Time prior to 1st pass: 17.0 #quartets = 3.081D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -87.6834089175 -1.32D+02 1.75D-01 9.81D+00 17.2 d= 0,ls=0.0,diis 2 -88.3717960408 -6.88D-01 1.50D-01 1.47D+00 17.2 d= 0,ls=0.0,diis 3 -87.9227881086 4.49D-01 1.16D-01 4.17D+00 17.3 d= 0,ls=0.0,diis 4 -88.6327897067 -7.10D-01 3.16D-02 9.74D-02 17.3 d= 0,ls=0.0,diis 5 -88.6333054148 -5.16D-04 1.82D-02 7.43D-02 17.4 Resetting Diis d= 0,ls=0.0,diis 6 -88.6431279321 -9.82D-03 1.40D-03 3.33D-04 17.4 d= 0,ls=0.0,diis 7 -88.6431514084 -2.35D-05 2.17D-03 9.35D-05 17.4 d= 0,ls=0.0,diis 8 -88.6429891179 1.62D-04 1.66D-03 1.03D-03 17.5 d= 0,ls=0.0,diis 9 -88.6431682094 -1.79D-04 1.24D-04 3.55D-06 17.5 d= 0,ls=0.0,diis 10 -88.6431685141 -3.05D-07 4.45D-05 5.02D-07 17.5 d= 0,ls=0.0,diis 11 -88.6431686117 -9.76D-08 3.94D-06 4.74D-09 17.6 Total DFT energy = -88.643168611714 One electron energy = -201.756716152194 Coulomb energy = 82.240076244758 Exchange-Corr. energy = -13.557662567213 Nuclear repulsion energy = 44.431133862936 Numeric. integr. density = 13.999995801360 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.468990D+01 MO Center= 1.5D-01, 2.2D-01, 5.8D-02, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983529 2 N s Vector 2 Occ=2.000000D+00 E=-1.057836D+01 MO Center= -1.0D-01, -1.6D-01, 3.5D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.978232 1 C s Vector 3 Occ=2.000000D+00 E=-9.090815D-01 MO Center= 9.5D-02, 1.4D-01, 7.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.651833 2 N s 10 -0.298698 2 N s 1 -0.268013 1 C s 11 0.178895 2 N s 2 0.152371 1 C s 4 0.151974 1 C py Vector 4 Occ=2.000000D+00 E=-7.714340D-01 MO Center= 6.2D-02, 8.8D-02, 1.7D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.443772 2 N pz 5 0.351796 1 C pz 13 0.231040 2 N py 4 0.204518 1 C py 12 0.151697 2 N px Vector 5 Occ=2.000000D+00 E=-7.590755D-01 MO Center= 5.1D-02, 7.1D-02, 1.8D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.441011 2 N px 3 0.365477 1 C px 13 -0.292403 2 N py 4 -0.242322 1 C py Vector 6 Occ=2.000000D+00 E=-3.388382D-01 MO Center= 1.5D-01, 2.1D-01, -4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.351457 1 C s 20 -0.346554 3 H s 15 -0.330397 2 N s 13 -0.315440 2 N py 1 -0.258189 1 C s 17 -0.254916 2 N py 12 -0.209744 2 N px 18 0.201262 2 N pz 19 -0.184918 3 H s 14 0.178228 2 N pz Vector 7 Occ=2.000000D+00 E=-2.148051D-01 MO Center= -2.3D-01, -3.6D-01, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.558198 1 C s 20 0.381974 3 H s 5 0.318437 1 C pz 4 -0.300990 1 C py 15 -0.272222 2 N s 3 -0.200634 1 C px 8 -0.196292 1 C py 9 0.180391 1 C pz 10 0.158975 2 N s Vector 8 Occ=0.000000D+00 E=-1.028835D-01 MO Center= 7.0D-02, 9.5D-02, -7.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.670518 3 H s 4 0.324832 1 C py 15 -0.299510 2 N s 14 0.294951 2 N pz 6 -0.286684 1 C s 13 -0.265085 2 N py 17 -0.260313 2 N py 19 0.252603 3 H s 18 0.232090 2 N pz 3 0.215727 1 C px Vector 9 Occ=0.000000D+00 E= 2.914538D-01 MO Center= -2.1D-01, -3.1D-01, 5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.285103 1 C pz 18 -0.950613 2 N pz 8 0.807633 1 C py 7 0.531172 1 C px 17 -0.470999 2 N py 16 -0.309096 2 N px 15 -0.255703 2 N s 6 0.253057 1 C s 14 -0.249583 2 N pz 13 -0.162928 2 N py Vector 10 Occ=0.000000D+00 E= 3.006489D-01 MO Center= -2.2D-01, -3.4D-01, 4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.338211 1 C px 8 -0.887274 1 C py 16 -0.861894 2 N px 17 0.571462 2 N py 12 -0.278772 2 N px 13 0.184834 2 N py Vector 11 Occ=0.000000D+00 E= 3.896568D-01 MO Center= 1.9D-01, 2.8D-01, 3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -5.200488 2 N s 6 4.895385 1 C s 8 1.604619 1 C py 9 -1.395552 1 C pz 7 1.068594 1 C px 17 0.588897 2 N py 16 0.390866 2 N px 20 -0.299317 3 H s 5 -0.220867 1 C pz Vector 12 Occ=0.000000D+00 E= 5.868818D-01 MO Center= 1.6D-01, 2.4D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.058807 2 N px 3 -0.745187 1 C px 17 -0.702020 2 N py 4 0.494082 1 C py Vector 13 Occ=0.000000D+00 E= 6.029896D-01 MO Center= -2.5D-01, -3.8D-01, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.052916 2 N py 8 -0.875249 1 C py 9 0.721113 1 C pz 16 0.698943 2 N px 7 -0.582736 1 C px 5 -0.564072 1 C pz 6 0.553910 1 C s 20 0.408156 3 H s 4 0.248492 1 C py 18 -0.246960 2 N pz Vector 14 Occ=0.000000D+00 E= 6.875839D-01 MO Center= -2.1D-02, -4.0D-02, -5.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.544940 1 C s 15 -2.082925 2 N s 18 -1.452259 2 N pz 20 -1.081998 3 H s 4 0.537177 1 C py 5 0.437502 1 C pz 19 0.359825 3 H s 3 0.354696 1 C px 9 -0.326523 1 C pz 8 0.255223 1 C py Vector 15 Occ=0.000000D+00 E= 9.325274D-01 MO Center= 2.7D-02, 2.9D-02, -1.1D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.152946 3 H s 20 -0.934837 3 H s 15 0.536756 2 N s 5 -0.443677 1 C pz 4 -0.305059 1 C py 17 0.284529 2 N py 14 0.248750 2 N pz 6 -0.230509 1 C s 3 -0.200774 1 C px 18 0.195098 2 N pz Vector 16 Occ=0.000000D+00 E= 1.223292D+00 MO Center= 1.9D-01, 2.9D-01, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.916683 1 C s 17 0.893677 2 N py 18 -0.716558 2 N pz 16 0.594940 2 N px 13 -0.577924 2 N py 5 0.481867 1 C pz 12 -0.384231 2 N px 4 -0.318130 1 C py 14 0.312968 2 N pz 3 -0.212547 1 C px Vector 17 Occ=0.000000D+00 E= 1.395620D+00 MO Center= 4.9D-03, 2.4D-03, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.148740 2 N px 7 -1.001945 1 C px 12 -0.959479 2 N px 17 -0.761649 2 N py 3 0.704691 1 C px 8 0.664319 1 C py 13 0.636163 2 N py 4 -0.467231 1 C py center of mass -------------- x = 0.06693035 y = 0.09061810 z = 0.25275244 moments of inertia (a.u.) ------------------ 14.782041205226 -2.286152501159 1.819761421247 -2.286152501159 12.869501140733 2.687169714461 1.819761421247 2.687169714461 4.956330635035 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.293919 -0.324368 -0.324368 0.942655 1 0 1 0 0.441670 -0.414003 -0.414003 1.269677 1 0 0 1 -0.321492 -1.192411 -1.192411 2.063329 2 2 0 0 -7.186839 -4.005625 -4.005625 0.824412 2 1 1 0 -0.577249 -0.902859 -0.902859 1.228470 2 1 0 1 0.688744 0.738409 0.738409 -0.788073 2 0 2 0 -7.674553 -4.753375 -4.753375 1.832197 2 0 1 1 1.037573 1.099214 1.099214 -1.160855 2 0 0 2 -7.780318 -8.995432 -8.995432 10.210547 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.194860 -0.302089 0.674088 6.057851 9.099917 -7.249840 2 N 0.290407 0.426927 0.105741 -6.031151 -9.059640 7.251405 3 H 0.078971 0.093722 -2.721381 -0.026700 -0.040277 -0.001565 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -88.643169 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 17.7 Time prior to 1st pass: 17.7 #quartets = 2.993D+03 #integrals = 2.254D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7481530821 -1.14D+02 3.89D-02 4.76D-01 17.9 d= 0,ls=0.0,diis 2 -92.7844026335 -3.62D-02 2.90D-02 3.92D-01 17.9 d= 0,ls=0.0,diis 3 -92.7672338780 1.72D-02 1.96D-02 5.00D-01 18.0 d= 0,ls=0.0,diis 4 -92.8261869345 -5.90D-02 2.82D-03 9.16D-03 18.0 d= 0,ls=0.0,diis 5 -92.8274740993 -1.29D-03 2.88D-04 6.80D-05 18.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8274814913 -7.39D-06 8.69D-05 5.39D-06 18.1 d= 0,ls=0.0,diis 7 -92.8274823266 -8.35D-07 1.12D-05 1.32D-08 18.1 d= 0,ls=0.0,diis 8 -92.8274823256 1.00D-09 6.81D-06 5.24D-08 18.2 Total DFT energy = -92.827482325571 One electron energy = -166.232851026943 Coulomb energy = 64.865710360090 Exchange-Corr. energy = -12.371113616033 Nuclear repulsion energy = 20.910771957315 Numeric. integr. density = 14.000001197595 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430919D+01 MO Center= 1.6D-01, 2.4D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984452 2 N s Vector 2 Occ=2.000000D+00 E=-1.022664D+01 MO Center= -1.1D-01, -1.7D-01, 9.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984817 1 C s Vector 3 Occ=2.000000D+00 E=-8.805425D-01 MO Center= 6.1D-02, 8.8D-02, -8.6D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.614629 2 N s 10 -0.208324 2 N s 11 0.202431 2 N s 6 0.152766 1 C s Vector 4 Occ=2.000000D+00 E=-6.031518D-01 MO Center= 8.6D-02, 1.2D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.343947 2 N pz 6 0.314690 1 C s 18 0.275943 2 N pz 15 -0.250766 2 N s 19 -0.226648 3 H s 2 0.160860 1 C s 20 -0.155820 3 H s Vector 5 Occ=2.000000D+00 E=-3.534643D-01 MO Center= -7.2D-02, -1.2D-01, 4.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.559809 1 C s 15 -0.356867 2 N s 17 -0.217698 2 N py 13 -0.208025 2 N py 4 -0.195015 1 C py 18 -0.169995 2 N pz 14 -0.169000 2 N pz 8 -0.155401 1 C py Vector 6 Occ=2.000000D+00 E=-3.271174D-01 MO Center= 7.5D-02, 1.1D-01, 5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.387033 2 N px 12 0.353245 2 N px 17 -0.247206 2 N py 3 0.241227 1 C px 13 -0.225625 2 N py 7 0.219935 1 C px 4 -0.154075 1 C py Vector 7 Occ=2.000000D+00 E=-3.164116D-01 MO Center= 7.1D-02, 1.1D-01, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511426 1 C s 5 0.325114 1 C pz 17 0.319687 2 N py 13 0.284891 2 N py 16 0.204638 2 N px 9 0.197752 1 C pz 12 0.182380 2 N px Vector 8 Occ=0.000000D+00 E=-5.469714D-02 MO Center= -1.3D-02, -2.5D-02, 3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.442108 1 C py 20 0.428438 3 H s 15 -0.405977 2 N s 4 0.378844 1 C py 17 -0.284829 2 N py 7 0.281732 1 C px 3 0.241731 1 C px 13 -0.210074 2 N py 16 -0.182455 2 N px 9 0.154403 1 C pz Vector 9 Occ=0.000000D+00 E=-2.489347D-02 MO Center= -3.1D-02, -5.2D-02, 5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.509153 1 C px 16 -0.408919 2 N px 3 0.391740 1 C px 8 -0.325198 1 C py 12 -0.284777 2 N px 17 0.261175 2 N py 4 -0.250205 1 C py 13 0.181886 2 N py Vector 10 Occ=0.000000D+00 E= 6.374313D-02 MO Center= 4.5D-03, -5.9D-03, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155211 3 H s 15 -0.938658 2 N s 18 0.450378 2 N pz 17 0.303181 2 N py 9 -0.285825 1 C pz 5 -0.231722 1 C pz 14 0.219604 2 N pz 16 0.191767 2 N px 13 0.171435 2 N py 8 -0.162637 1 C py Vector 11 Occ=0.000000D+00 E= 3.326851D-01 MO Center= -6.4D-02, -1.0D-01, 5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393420 1 C s 9 -1.374917 1 C pz 15 -1.243005 2 N s 18 -1.179117 2 N pz 20 -0.652783 3 H s 8 0.490036 1 C py 14 -0.344880 2 N pz 7 0.318711 1 C px 5 -0.285318 1 C pz 17 0.271916 2 N py Vector 12 Occ=0.000000D+00 E= 6.727153D-01 MO Center= -1.3D-01, -2.1D-01, 4.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120744 1 C pz 5 -0.904095 1 C pz 15 0.642203 2 N s 19 0.599113 3 H s 20 -0.536785 3 H s 6 -0.432862 1 C s 2 0.190806 1 C s Vector 13 Occ=0.000000D+00 E= 7.309564D-01 MO Center= -1.2D-01, -1.9D-01, 9.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.900274 1 C px 3 0.881636 1 C px 8 0.575271 1 C py 4 -0.563358 1 C py Vector 14 Occ=0.000000D+00 E= 7.310724D-01 MO Center= -1.3D-01, -2.1D-01, 9.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.918556 1 C py 4 0.885116 1 C py 7 -0.587332 1 C px 3 0.565778 1 C px 15 0.224528 2 N s Vector 15 Occ=0.000000D+00 E= 8.814406D-01 MO Center= 3.3D-02, 4.1D-02, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.021630 3 H s 20 -0.947132 3 H s 5 0.541661 1 C pz 9 -0.538502 1 C pz 14 0.431669 2 N pz 2 0.277479 1 C s 6 -0.185284 1 C s Vector 16 Occ=0.000000D+00 E= 1.084390D+00 MO Center= 1.6D-01, 2.4D-01, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.943286 2 N px 12 0.879269 2 N px 17 0.602517 2 N py 13 -0.561623 2 N py 7 0.319489 1 C px 8 -0.204065 1 C py Vector 17 Occ=0.000000D+00 E= 1.085117D+00 MO Center= 1.6D-01, 2.4D-01, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.035346 1 C s 17 0.903560 2 N py 13 -0.772508 2 N py 2 -0.591391 1 C s 16 0.579097 2 N px 12 -0.494393 2 N px 18 -0.468946 2 N pz 9 -0.420679 1 C pz 15 -0.318542 2 N s 20 -0.284555 3 H s center of mass -------------- x = 0.06550642 y = 0.09259315 z = 0.34615740 moments of inertia (a.u.) ------------------ 51.175914224145 -2.598332627676 7.992888545174 -2.598332627676 48.880155426783 12.206749326605 7.992888545174 12.206749326605 5.681421859704 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.088847 -0.506120 -0.506120 0.923393 1 0 1 0 -0.145610 -0.720939 -0.720939 1.296268 1 0 0 1 -0.997755 -2.161886 -2.161886 3.326017 2 2 0 0 -9.037897 -4.972609 -4.972609 0.907321 2 1 1 0 -0.072411 -0.728476 -0.728476 1.384540 2 1 0 1 0.232082 2.014278 2.014278 -3.796474 2 0 2 0 -9.099072 -5.606594 -5.606594 2.114116 2 0 1 1 0.384884 3.090675 3.090675 -5.796466 2 0 0 2 -7.558979 -18.221971 -18.221971 28.884964 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.210622 -0.330523 1.759476 -0.040058 -0.061519 0.183782 2 N 0.301169 0.455110 -0.644226 0.047875 0.074170 -0.120727 3 H 0.078942 0.093642 -2.721258 -0.007818 -0.012651 -0.063055 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.827482 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 8.0 434 N 0.65 49 6.0 434 H 0.35 45 8.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 18.3 Time prior to 1st pass: 18.3 #quartets = 2.952D+03 #integrals = 2.230D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5997291478 -1.10D+02 2.06D-02 4.39D-02 18.6 d= 0,ls=0.0,diis 2 -92.6171374554 -1.74D-02 1.17D-02 8.43D-03 18.6 d= 0,ls=0.0,diis 3 -92.5901596872 2.70D-02 1.06D-02 2.26D-01 18.6 d= 0,ls=0.0,diis 4 -92.6184548062 -2.83D-02 1.38D-03 2.09D-03 18.7 d= 0,ls=0.0,diis 5 -92.6187523517 -2.98D-04 2.70D-04 1.13D-05 18.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.6187558509 -3.50D-06 1.05D-04 3.78D-06 18.7 d= 0,ls=0.0,diis 7 -92.6187566762 -8.25D-07 1.17D-04 4.07D-07 18.8 d= 0,ls=0.0,diis 8 -92.6187539053 2.77D-06 9.39D-05 2.38D-05 18.8 d= 0,ls=0.0,diis 9 -92.6187568044 -2.90D-06 1.95D-05 2.35D-08 18.8 d= 0,ls=0.0,diis 10 -92.6187568213 -1.69D-08 1.25D-05 7.01D-09 18.8 d= 0,ls=0.0,diis 11 -92.6187568253 -3.91D-09 5.56D-07 1.43D-10 18.9 Total DFT energy = -92.618756825254 One electron energy = -158.994662571062 Coulomb energy = 61.275877177708 Exchange-Corr. energy = -12.270433342230 Nuclear repulsion energy = 17.370461910330 Numeric. integr. density = 14.000001599807 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429069D+01 MO Center= 1.4D-01, 2.2D-01, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984134 2 N s Vector 2 Occ=2.000000D+00 E=-1.030233D+01 MO Center= -9.4D-02, -1.5D-01, 1.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985107 1 C s Vector 3 Occ=2.000000D+00 E=-8.229938D-01 MO Center= 8.8D-02, 1.3D-01, -7.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.614753 2 N s 19 0.226525 3 H s 11 0.218465 2 N s 10 -0.216355 2 N s Vector 4 Occ=2.000000D+00 E=-5.876317D-01 MO Center= -2.7D-02, -4.8D-02, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.628828 1 C s 2 0.240990 1 C s 14 0.228152 2 N pz 1 -0.207512 1 C s 18 0.159646 2 N pz Vector 5 Occ=2.000000D+00 E=-3.816758D-01 MO Center= -2.1D-03, -7.9D-03, 5.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.469565 1 C s 15 -0.399103 2 N s 14 -0.309843 2 N pz 18 -0.268174 2 N pz 5 0.239757 1 C pz 9 0.193402 1 C pz 19 0.178645 3 H s Vector 6 Occ=2.000000D+00 E=-2.635879D-01 MO Center= 1.1D-01, 1.7D-01, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.401848 2 N py 13 0.346463 2 N py 16 0.251418 2 N px 8 0.224536 1 C py 12 0.216723 2 N px 4 0.199363 1 C py 5 0.183423 1 C pz 9 0.162329 1 C pz Vector 7 Occ=2.000000D+00 E=-2.602762D-01 MO Center= 6.0D-02, 8.8D-02, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.402833 2 N px 12 0.344226 2 N px 7 0.278361 1 C px 3 0.257901 1 C px 17 -0.251877 2 N py 13 -0.215232 2 N py 8 -0.174050 1 C py 4 -0.161257 1 C py Vector 8 Occ=0.000000D+00 E=-1.204314D-01 MO Center= -1.3D-02, -2.4D-02, 7.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.442549 1 C py 4 0.413718 1 C py 17 -0.287015 2 N py 7 0.276527 1 C px 3 0.258591 1 C px 13 -0.240629 2 N py 15 -0.184677 2 N s 16 -0.179559 2 N px 12 -0.150420 2 N px Vector 9 Occ=0.000000D+00 E=-1.139633D-01 MO Center= -1.2D-02, -2.3D-02, 6.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.422785 1 C px 3 0.394998 1 C px 16 -0.349712 2 N px 12 -0.284600 2 N px 8 -0.264353 1 C py 4 -0.246979 1 C py 17 0.218662 2 N py 13 0.177950 2 N py Vector 10 Occ=0.000000D+00 E=-5.712005D-03 MO Center= -4.3D-02, -7.4D-02, 4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.797489 2 N s 9 0.595409 1 C pz 5 0.492476 1 C pz 20 -0.429535 3 H s 6 -0.248762 1 C s 17 -0.215124 2 N py 18 0.183151 2 N pz 14 0.179487 2 N pz Vector 11 Occ=0.000000D+00 E= 1.880205D-01 MO Center= 7.6D-03, -5.4D-03, -1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.731261 3 H s 15 -0.920610 2 N s 18 0.854429 2 N pz 14 0.344987 2 N pz 9 0.289526 1 C pz 6 -0.231289 1 C s Vector 12 Occ=0.000000D+00 E= 6.916958D-01 MO Center= -8.5D-02, -1.4D-01, 1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.820072 1 C py 8 -0.783718 1 C py 3 0.511399 1 C px 7 -0.488387 1 C px 9 -0.411564 1 C pz 5 0.341183 1 C pz 19 -0.186190 3 H s 18 -0.158388 2 N pz Vector 13 Occ=0.000000D+00 E= 6.976369D-01 MO Center= -9.3D-02, -1.5D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.877422 1 C px 7 -0.868117 1 C px 4 -0.548621 1 C py 8 0.542803 1 C py Vector 14 Occ=0.000000D+00 E= 7.228855D-01 MO Center= -1.7D-01, -2.7D-01, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.286798 1 C pz 5 -0.933340 1 C pz 18 0.588742 2 N pz 8 -0.376231 1 C py 15 0.334410 2 N s 4 0.298633 1 C py 7 -0.240384 1 C px 2 -0.213108 1 C s 3 0.190452 1 C px 20 0.165901 3 H s Vector 15 Occ=0.000000D+00 E= 1.008764D+00 MO Center= 5.5D-02, 7.2D-02, -1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.370165 3 H s 20 -0.574992 3 H s 18 0.430255 2 N pz 14 0.400385 2 N pz 15 -0.300577 2 N s 8 -0.169354 1 C py Vector 16 Occ=0.000000D+00 E= 1.082749D+00 MO Center= 1.4D-01, 2.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.879477 2 N px 16 -0.875786 2 N px 13 -0.549905 2 N py 17 0.547597 2 N py 7 0.247525 1 C px 8 -0.154769 1 C py Vector 17 Occ=0.000000D+00 E= 1.088789D+00 MO Center= 1.7D-01, 2.6D-01, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.886268 2 N py 13 0.863992 2 N py 16 -0.554156 2 N px 12 0.540108 2 N px 6 -0.339040 1 C s 2 0.282043 1 C s 8 0.213709 1 C py 9 0.151563 1 C pz center of mass -------------- x = 0.06395011 y = 0.08955661 z = 0.39309609 moments of inertia (a.u.) ------------------ 86.414256926314 -2.015095542652 9.795205422998 -2.015095542652 84.587250501908 15.133588745773 9.795205422998 15.133588745773 4.425199771513 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.138709 -0.520566 -0.520566 0.902423 1 0 1 0 -0.224891 -0.740108 -0.740108 1.255326 1 0 0 1 -0.477553 -2.219039 -2.219039 3.960525 2 2 0 0 -9.210913 -4.959336 -4.959336 0.707760 2 1 1 0 0.027807 -0.530293 -0.530293 1.088393 2 1 0 1 -0.061400 2.301420 2.301420 -4.664240 2 0 2 0 -9.179807 -5.427634 -5.427634 1.675462 2 0 1 1 -0.075128 3.570988 3.570988 -7.217105 2 0 0 2 -6.754812 -27.078974 -27.078974 47.403135 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.178060 -0.285151 2.325427 -0.023939 -0.036987 0.203384 2 N 0.270263 0.410370 -1.038676 0.002155 0.001279 -0.339319 3 H 0.078944 0.093640 -2.721311 0.021784 0.035708 0.135935 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- string: finished bead 8 energy= -92.618757 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 19.1 Time prior to 1st pass: 19.1 #quartets = 3.079D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.0936625992 -1.22D+02 8.49D-02 3.39D+00 19.6 d= 0,ls=0.0,diis 2 -92.3468808349 -2.53D-01 3.75D-02 1.03D+00 19.6 d= 0,ls=0.0,diis 3 -92.4267037279 -7.98D-02 1.89D-02 2.81D-01 19.6 d= 0,ls=0.0,diis 4 -92.4521874198 -2.55D-02 8.05D-03 2.61D-02 19.7 d= 0,ls=0.0,diis 5 -92.4548484184 -2.66D-03 4.84D-04 1.20D-04 19.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.4548662675 -1.78D-05 4.42D-05 4.76D-07 19.7 d= 0,ls=0.0,diis 7 -92.4548663486 -8.11D-08 8.37D-06 2.56D-09 19.8 Total DFT energy = -92.454866348580 One electron energy = -182.935210171548 Coulomb energy = 73.509377622173 Exchange-Corr. energy = -12.899564747077 Nuclear repulsion energy = 29.870530947873 Numeric. integr. density = 13.999999971101 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.426561D+01 MO Center= 5.0D-02, 7.3D-02, -1.8D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985011 2 N s Vector 2 Occ=2.000000D+00 E=-1.007490D+01 MO Center= -1.9D-02, -3.2D-02, 6.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985456 1 C s Vector 3 Occ=2.000000D+00 E=-1.032553D+00 MO Center= 2.1D-02, 2.9D-02, 1.3D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543508 2 N s 5 -0.261974 1 C pz 10 -0.232920 2 N s 14 0.213375 2 N pz 11 0.211065 2 N s 1 -0.190446 1 C s 2 0.175868 1 C s Vector 4 Occ=2.000000D+00 E=-5.906311D-01 MO Center= 5.0D-02, 6.8D-02, -7.7D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.396988 2 N pz 15 -0.308293 2 N s 18 0.299478 2 N pz 19 -0.240891 3 H s 20 -0.221711 3 H s Vector 5 Occ=2.000000D+00 E=-4.575967D-01 MO Center= 2.8D-02, 4.0D-02, 9.4D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.387664 2 N px 16 0.333610 2 N px 3 0.284609 1 C px 13 -0.241347 2 N py 17 -0.207695 2 N py 4 -0.177189 1 C py Vector 6 Occ=2.000000D+00 E=-4.570905D-01 MO Center= 4.6D-02, 6.8D-02, 9.2D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.387323 2 N py 17 0.333274 2 N py 4 0.278815 1 C py 12 0.241065 2 N px 16 0.207412 2 N px 3 0.173279 1 C px Vector 7 Occ=2.000000D+00 E=-2.311534D-01 MO Center= -5.2D-02, -8.1D-02, 1.1D+00, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.896351 1 C s 5 0.385743 1 C pz 15 -0.315697 2 N s 9 0.184514 1 C pz Vector 8 Occ=0.000000D+00 E=-2.624118D-02 MO Center= 4.8D-02, 6.1D-02, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.079750 3 H s 18 0.560819 2 N pz 15 -0.524768 2 N s 14 0.310883 2 N pz 6 -0.294423 1 C s 19 0.262718 3 H s Vector 9 Occ=0.000000D+00 E= 1.908382D-01 MO Center= -9.3D-03, -1.7D-02, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.845942 1 C px 16 -0.693339 2 N px 8 -0.526633 1 C py 17 0.431631 2 N py 3 0.323967 1 C px 12 -0.276637 2 N px 4 -0.201682 1 C py 13 0.172217 2 N py Vector 10 Occ=0.000000D+00 E= 1.915947D-01 MO Center= -6.4D-03, -1.2D-02, 5.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.833334 1 C py 17 -0.686040 2 N py 7 0.517932 1 C px 16 -0.426357 2 N px 4 0.315850 1 C py 13 -0.272485 2 N py 3 0.196314 1 C px 9 0.171595 1 C pz 12 -0.169309 2 N px 20 -0.168093 3 H s Vector 11 Occ=0.000000D+00 E= 4.096653D-01 MO Center= -1.8D-02, -2.9D-02, 7.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.500749 2 N s 6 -3.167789 1 C s 9 2.399347 1 C pz 18 0.865050 2 N pz 8 -0.321437 1 C py 7 -0.212014 1 C px 19 0.186313 3 H s Vector 12 Occ=0.000000D+00 E= 7.114757D-01 MO Center= 6.4D-02, 9.9D-02, 2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.992635 1 C s 15 -0.849366 2 N s 4 -0.732467 1 C py 18 -0.680973 2 N pz 8 0.669154 1 C py 20 -0.542693 3 H s 3 -0.454342 1 C px 7 0.417626 1 C px 19 0.376375 3 H s 5 -0.328386 1 C pz Vector 13 Occ=0.000000D+00 E= 7.133900D-01 MO Center= -6.2D-03, -1.2D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.840291 1 C px 7 -0.711333 1 C px 4 -0.523097 1 C py 8 0.442817 1 C py 16 -0.244600 2 N px 12 0.194077 2 N px 17 0.152267 2 N py Vector 14 Occ=0.000000D+00 E= 7.256650D-01 MO Center= -3.3D-02, -6.7D-02, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.958282 1 C s 15 -1.619474 2 N s 18 -1.374475 2 N pz 20 -1.321684 3 H s 19 0.886711 3 H s 9 -0.786328 1 C pz 4 0.386118 1 C py 5 -0.294151 1 C pz 3 0.241830 1 C px 14 0.231302 2 N pz Vector 15 Occ=0.000000D+00 E= 9.329451D-01 MO Center= -5.3D-02, -8.6D-02, 7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.985069 1 C s 15 -1.300952 2 N s 18 -1.108615 2 N pz 5 -0.715131 1 C pz 2 -0.613695 1 C s 19 -0.604366 3 H s 20 0.209094 3 H s 17 0.181829 2 N py 4 0.169189 1 C py Vector 16 Occ=0.000000D+00 E= 1.161997D+00 MO Center= 8.2D-02, 1.3D-01, 5.3D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.102595 2 N py 13 -0.866856 2 N py 8 -0.698318 1 C py 16 0.685775 2 N px 12 -0.538932 2 N px 7 -0.433336 1 C px 4 0.332892 1 C py 2 0.236565 1 C s 3 0.206287 1 C px 9 -0.198619 1 C pz Vector 17 Occ=0.000000D+00 E= 1.162086D+00 MO Center= 3.7D-02, 5.4D-02, -2.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.112778 2 N px 12 -0.879937 2 N px 7 -0.727083 1 C px 17 -0.692129 2 N py 13 0.547308 2 N py 8 0.452246 1 C py 3 0.353215 1 C px 4 -0.219704 1 C py center of mass -------------- x = 0.03543782 y = 0.04782815 z = 0.29852708 moments of inertia (a.u.) ------------------ 27.048508826594 -0.169857944119 1.522940113551 -0.169857944119 26.906760189473 2.232776124211 1.522940113551 2.232776124211 0.368349740162 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.050481 -0.233549 -0.233549 0.517578 1 0 1 0 0.067866 -0.312125 -0.312125 0.692117 1 0 0 1 -1.658417 -2.170379 -2.170379 2.682342 2 2 0 0 -7.941799 -4.009241 -4.009241 0.076682 2 1 1 0 -0.015707 -0.063582 -0.063582 0.111458 2 1 0 1 0.093273 0.409133 0.409133 -0.724994 2 0 2 0 -7.956546 -4.059637 -4.059637 0.162727 2 0 1 1 0.173322 0.611517 0.611517 -1.049712 2 0 0 2 -7.370174 -12.821810 -12.821810 18.273445 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.036927 -0.060468 1.295341 0.144508 0.217328 -1.856419 2 N 0.094326 0.137345 -0.338367 -0.140535 -0.209974 1.978514 3 H 0.078856 0.093507 -2.721131 -0.003973 -0.007354 -0.122094 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.454866 string: sum0,sum0_old= 408.45609783400135 1469.7165073037588 2 T 5.0000000000000010E-002 0 @zts 1 0.418048 2.472253 -92.9066825 -88.6431686 -92.8817133 -88.6431686 -92.1087127 string: Path Energy # 1 string: 1 -92.906682492969779 string: 2 -92.835765321849479 string: 3 -91.375030434359729 string: 4 -92.413719365152915 string: 5 -92.129942272325948 string: 6 -88.643168611713577 string: 7 -92.827482325571069 string: 8 -92.618756825254195 string: 9 -92.454866348579770 string: 10 -92.881713271394148 string: iteration # 2 string: = 40.845609783400135 string: = 40.845609783400135 string: s=g string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 20.0 Time prior to 1st pass: 20.0 #quartets = 2.992D+03 #integrals = 2.248D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5340933556 -1.12D+02 7.71D-02 2.25D+00 20.3 d= 0,ls=0.0,diis 2 -92.5554824883 -2.14D-02 7.64D-02 1.52D+00 20.4 d= 0,ls=0.0,diis 3 -91.9856198934 5.70D-01 5.47D-02 5.76D+00 20.4 d= 0,ls=0.0,diis 4 -92.7393956885 -7.54D-01 4.07D-03 3.58D-02 20.5 d= 0,ls=0.0,diis 5 -92.7432062125 -3.81D-03 8.93D-04 2.13D-03 20.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7433949259 -1.89D-04 4.02D-04 4.43D-04 20.5 d= 0,ls=0.0,diis 7 -92.7434464370 -5.15D-05 1.23D-04 1.26D-06 20.6 d= 0,ls=0.0,diis 8 -92.7434432177 3.22D-06 1.13D-04 2.97D-05 20.6 d= 0,ls=0.0,diis 9 -92.7434465492 -3.33D-06 8.41D-06 1.34D-07 20.6 d= 0,ls=0.0,diis 10 -92.7434465658 -1.66D-08 6.38D-07 8.71D-11 20.7 Total DFT energy = -92.743446565848 One electron energy = -163.721958187309 Coulomb energy = 63.542261265404 Exchange-Corr. energy = -12.358364358999 Nuclear repulsion energy = 19.794614715055 Numeric. integr. density = 14.000001022284 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.434677D+01 MO Center= 1.1D-01, 1.2D-01, 8.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984491 2 N s Vector 2 Occ=2.000000D+00 E=-1.022927D+01 MO Center= -1.1D-01, -1.4D-01, -6.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984922 1 C s Vector 3 Occ=2.000000D+00 E=-8.213717D-01 MO Center= 3.9D-02, 3.6D-02, 1.9D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.582859 2 N s 6 0.306181 1 C s 10 -0.192012 2 N s 11 0.190273 2 N s 2 0.157755 1 C s Vector 4 Occ=2.000000D+00 E=-6.705377D-01 MO Center= -3.0D-02, -4.3D-02, -9.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.363078 1 C s 15 -0.350081 2 N s 19 0.296949 3 H s 5 -0.283005 1 C pz 2 0.170166 1 C s Vector 5 Occ=2.000000D+00 E=-3.937857D-01 MO Center= 7.4D-02, 7.8D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.519380 2 N s 14 0.349189 2 N pz 6 -0.322551 1 C s 18 0.296848 2 N pz 5 -0.294264 1 C pz Vector 6 Occ=2.000000D+00 E=-3.054977D-01 MO Center= -4.5D-02, -7.0D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.291934 1 C py 17 0.272488 2 N py 13 0.270036 2 N py 4 0.264458 1 C py 7 0.230142 1 C px 16 0.214064 2 N px 12 0.212098 2 N px 3 0.208759 1 C px 14 -0.164941 2 N pz 18 -0.159496 2 N pz Vector 7 Occ=2.000000D+00 E=-3.048103D-01 MO Center= 1.1D-02, 1.4D-03, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.305550 2 N px 12 0.302367 2 N px 7 0.288679 1 C px 3 0.260578 1 C px 17 -0.241072 2 N py 13 -0.238561 2 N py 8 -0.227761 1 C py 4 -0.205590 1 C py Vector 8 Occ=0.000000D+00 E=-9.041602D-02 MO Center= -7.7D-02, -1.1D-01, -1.7D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.384378 2 N py 6 0.379518 1 C s 8 -0.352812 1 C py 13 0.320148 2 N py 4 -0.302118 1 C py 16 0.303040 2 N px 7 -0.278986 1 C px 20 -0.266273 3 H s 12 0.252571 2 N px 3 -0.238254 1 C px Vector 9 Occ=0.000000D+00 E=-7.540794D-02 MO Center= -1.4D-02, -2.9D-02, -2.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.415069 1 C px 16 -0.388605 2 N px 3 0.329208 1 C px 8 -0.327479 1 C py 12 -0.310622 2 N px 17 0.306600 2 N py 4 -0.259737 1 C py 13 0.245073 2 N py Vector 10 Occ=0.000000D+00 E= 1.075403D-01 MO Center= 6.4D-02, 7.5D-02, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.705703 1 C s 20 -1.317474 3 H s 18 0.600081 2 N pz 15 -0.505211 2 N s 14 0.362232 2 N pz 8 0.301341 1 C py 7 0.237334 1 C px 19 -0.162201 3 H s 1 -0.152362 1 C s Vector 11 Occ=0.000000D+00 E= 2.461048D-01 MO Center= 5.3D-02, 6.5D-02, -1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.476931 3 H s 9 1.731752 1 C pz 15 -0.915246 2 N s 6 -0.886421 1 C s 18 0.645640 2 N pz 5 0.427478 1 C pz 14 0.208279 2 N pz 17 0.180584 2 N py 19 -0.167707 3 H s Vector 12 Occ=0.000000D+00 E= 6.957663D-01 MO Center= -1.1D-01, -1.4D-01, -7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.803424 1 C py 4 0.789409 1 C py 9 -0.678091 1 C pz 7 -0.637807 1 C px 3 0.624492 1 C px 15 0.432332 2 N s 5 0.288189 1 C pz 20 -0.270088 3 H s 18 -0.266674 2 N pz Vector 13 Occ=0.000000D+00 E= 7.023771D-01 MO Center= -1.1D-01, -1.5D-01, -7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.826349 1 C px 7 -0.823271 1 C px 4 -0.651969 1 C py 8 0.649541 1 C py Vector 14 Occ=0.000000D+00 E= 7.719437D-01 MO Center= -3.1D-01, -4.0D-01, -3.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.834225 1 C pz 20 1.728757 3 H s 15 -1.206519 2 N s 18 0.765792 2 N pz 5 -0.723028 1 C pz 6 -0.630633 1 C s 19 0.449021 3 H s 8 -0.253547 1 C py 14 -0.225403 2 N pz 4 0.196731 1 C py Vector 15 Occ=0.000000D+00 E= 9.001499D-01 MO Center= -8.8D-02, -1.2D-01, -8.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.147269 1 C s 19 -0.969011 3 H s 2 -0.779363 1 C s 5 -0.548828 1 C pz 13 -0.224319 2 N py 14 -0.197869 2 N pz 12 -0.178128 2 N px 17 0.178611 2 N py 20 0.150063 3 H s Vector 16 Occ=0.000000D+00 E= 1.091019D+00 MO Center= 1.1D-01, 1.2D-01, 8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.859176 2 N px 12 0.811151 2 N px 17 0.677869 2 N py 13 -0.639979 2 N py 7 0.259810 1 C px 8 -0.204984 1 C py Vector 17 Occ=0.000000D+00 E= 1.128123D+00 MO Center= 1.9D-01, 2.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.888422 2 N py 9 0.808402 1 C pz 13 -0.758488 2 N py 16 0.700891 2 N px 12 -0.597523 2 N px 20 0.517480 3 H s 6 -0.505533 1 C s 19 0.399785 3 H s 8 -0.305650 1 C py 7 -0.236471 1 C px center of mass -------------- x = 0.01478295 y = -0.00400633 z = 0.11500636 moments of inertia (a.u.) ------------------ 61.231982899031 -1.268512453507 -7.256705599505 -1.268512453507 60.731281834943 -8.759722760410 -7.256705599505 -8.759722760410 2.586360500657 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016675 -0.091359 -0.091359 0.199393 1 0 1 0 0.027876 0.041193 0.041193 -0.054510 1 0 0 1 -0.918920 -0.503199 -0.503199 0.087478 2 2 0 0 -8.925229 -4.724767 -4.724767 0.524304 2 1 1 0 0.008447 -0.312471 -0.312471 0.633388 2 1 0 1 -0.045492 -1.848094 -1.848094 3.650696 2 0 2 0 -8.921458 -4.846682 -4.846682 0.771907 2 0 1 1 -0.049782 -2.211546 -2.211546 4.373309 2 0 0 2 -7.262672 -20.799453 -20.799453 34.336235 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.200954 -0.267344 -1.261959 -0.023551 -0.026387 -0.471981 2 N 0.200716 0.221383 1.515590 0.042213 0.051534 0.268439 3 H 0.000103 -0.000127 -2.949899 -0.018662 -0.025147 0.203541 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.743447 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 20.8 Time prior to 1st pass: 20.8 #quartets = 2.997D+03 #integrals = 2.255D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6335567221 -1.13D+02 5.58D-02 1.28D+00 21.1 d= 0,ls=0.0,diis 2 -92.6605120127 -2.70D-02 6.04D-02 7.69D-01 21.1 d= 0,ls=0.0,diis 3 -92.2533466932 4.07D-01 4.62D-02 3.84D+00 21.2 d= 0,ls=0.0,diis 4 -92.7504315918 -4.97D-01 2.91D-03 1.14D-02 21.2 d= 0,ls=0.0,diis 5 -92.7518685782 -1.44D-03 6.51D-04 6.53D-04 21.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7519456449 -7.71D-05 5.36D-05 7.56D-07 21.3 d= 0,ls=0.0,diis 7 -92.7519457888 -1.44D-07 6.99D-05 3.50D-07 21.3 d= 0,ls=0.0,diis 8 -92.7519449257 8.63D-07 5.79D-05 7.92D-06 21.4 d= 0,ls=0.0,diis 9 -92.7519458300 -9.04D-07 2.75D-06 1.14D-08 21.4 Total DFT energy = -92.751945829988 One electron energy = -164.724794328729 Coulomb energy = 64.048690556434 Exchange-Corr. energy = -12.388146587272 Nuclear repulsion energy = 20.312304529579 Numeric. integr. density = 14.000000312303 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.434418D+01 MO Center= 1.1D-01, 1.3D-01, 7.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984424 2 N s Vector 2 Occ=2.000000D+00 E=-1.022212D+01 MO Center= -1.5D-01, -1.9D-01, -6.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984947 1 C s Vector 3 Occ=2.000000D+00 E=-8.370241D-01 MO Center= 3.4D-02, 3.0D-02, 1.5D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567967 2 N s 6 0.296405 1 C s 10 -0.189777 2 N s 11 0.188993 2 N s 2 0.160207 1 C s Vector 4 Occ=2.000000D+00 E=-6.677165D-01 MO Center= -2.6D-02, -3.8D-02, -9.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.365787 2 N s 6 0.360506 1 C s 19 0.300688 3 H s 5 -0.285364 1 C pz 2 0.165261 1 C s Vector 5 Occ=2.000000D+00 E=-3.937967D-01 MO Center= 8.1D-02, 8.7D-02, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.518372 2 N s 14 0.336700 2 N pz 6 -0.314899 1 C s 5 -0.288580 1 C pz 18 0.285270 2 N pz Vector 6 Occ=2.000000D+00 E=-3.124650D-01 MO Center= -8.7D-02, -1.2D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.288578 1 C py 4 0.264065 1 C py 17 0.243190 2 N py 13 0.241268 2 N py 7 0.229303 1 C px 14 -0.222873 2 N pz 3 0.210136 1 C px 18 -0.208694 2 N pz 16 0.192291 2 N px 12 0.190695 2 N px Vector 7 Occ=2.000000D+00 E=-3.116576D-01 MO Center= -5.5D-04, -1.2D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.302936 2 N px 16 0.304323 2 N px 7 0.282338 1 C px 3 0.258497 1 C px 13 -0.240793 2 N py 17 -0.241895 2 N py 8 -0.224422 1 C py 4 -0.205472 1 C py Vector 8 Occ=0.000000D+00 E=-9.681350D-02 MO Center= -9.7D-02, -1.3D-01, -1.0D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.468342 1 C s 17 0.385691 2 N py 13 0.324897 2 N py 20 -0.310779 3 H s 8 -0.307940 1 C py 16 0.306265 2 N px 4 -0.283523 1 C py 12 0.258146 2 N px 7 -0.245438 1 C px 3 -0.225329 1 C px Vector 9 Occ=0.000000D+00 E=-6.799217D-02 MO Center= -3.4D-02, -5.4D-02, -5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.422962 1 C px 16 -0.392835 2 N px 8 -0.336191 1 C py 3 0.329138 1 C px 17 0.312245 2 N py 12 -0.308665 2 N px 4 -0.261615 1 C py 13 0.245343 2 N py Vector 10 Occ=0.000000D+00 E= 1.479800D-01 MO Center= 7.3D-02, 8.6D-02, -8.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.905645 1 C s 20 -1.593751 3 H s 18 0.613566 2 N pz 15 -0.585764 2 N s 8 0.445819 1 C py 7 0.353926 1 C px 14 0.325297 2 N pz 1 -0.150122 1 C s Vector 11 Occ=0.000000D+00 E= 2.480754D-01 MO Center= 7.9D-02, 9.4D-02, -9.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.323143 3 H s 9 1.739959 1 C pz 15 -1.000929 2 N s 6 -0.706610 1 C s 18 0.668458 2 N pz 5 0.409276 1 C pz 17 0.241755 2 N py 14 0.223895 2 N pz 16 0.195407 2 N px Vector 12 Occ=0.000000D+00 E= 6.845035D-01 MO Center= -2.3D-01, -3.0D-01, -8.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.601977 1 C pz 15 -0.828292 2 N s 20 0.695593 3 H s 4 -0.614515 1 C py 5 -0.597809 1 C pz 8 0.553335 1 C py 3 -0.491352 1 C px 7 0.447602 1 C px 18 0.433302 2 N pz 19 0.239283 3 H s Vector 13 Occ=0.000000D+00 E= 7.036759D-01 MO Center= -1.5D-01, -2.0D-01, -7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.824229 1 C px 7 -0.824478 1 C px 4 -0.655138 1 C py 8 0.655336 1 C py Vector 14 Occ=0.000000D+00 E= 7.243612D-01 MO Center= -2.9D-01, -3.7D-01, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.975421 1 C pz 20 1.261221 3 H s 15 -0.731395 2 N s 6 -0.718355 1 C s 8 -0.698532 1 C py 7 -0.545629 1 C px 19 0.519454 3 H s 4 0.500145 1 C py 5 -0.414400 1 C pz 3 0.395526 1 C px Vector 15 Occ=0.000000D+00 E= 9.117449D-01 MO Center= -9.7D-02, -1.3D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.086938 1 C s 19 -0.885556 3 H s 2 -0.794390 1 C s 5 -0.625460 1 C pz 20 0.346219 3 H s 9 0.290722 1 C pz 15 -0.290809 2 N s 13 -0.254855 2 N py 17 0.233806 2 N py 4 0.214203 1 C py Vector 16 Occ=0.000000D+00 E= 1.092149D+00 MO Center= 1.1D-01, 1.3D-01, 7.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.862752 2 N px 12 0.809517 2 N px 17 0.685758 2 N py 13 -0.643444 2 N py 7 0.265497 1 C px 8 -0.211030 1 C py Vector 17 Occ=0.000000D+00 E= 1.145763D+00 MO Center= 2.1D-01, 2.5D-01, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.908451 2 N py 13 -0.748105 2 N py 16 0.722735 2 N px 9 0.660126 1 C pz 12 -0.594599 2 N px 19 0.492917 3 H s 6 -0.429081 1 C s 20 0.374878 3 H s 8 -0.339484 1 C py 7 -0.266631 1 C px center of mass -------------- x = -0.00763901 y = -0.03087593 z = 0.08468845 moments of inertia (a.u.) ------------------ 57.196568985919 -1.933008609809 -8.250672962111 -1.933008609809 56.402594727693 -10.045022875566 -8.250672962111 -10.045022875566 3.947053197951 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.048309 0.058224 0.058224 -0.068139 1 0 1 0 0.066186 0.220385 0.220385 -0.374585 1 0 0 1 -0.884631 -0.310925 -0.310925 -0.262781 2 2 0 0 -8.859707 -4.825607 -4.825607 0.791506 2 1 1 0 0.011035 -0.480812 -0.480812 0.972658 2 1 0 1 -0.137412 -2.076715 -2.076715 4.016019 2 0 2 0 -8.855102 -5.028416 -5.028416 1.201730 2 0 1 1 -0.162960 -2.514258 -2.514258 4.865556 2 0 0 2 -7.488660 -19.485449 -19.485449 31.482238 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.276135 -0.360585 -1.237945 -0.013366 -0.013861 -0.483340 2 N 0.216770 0.243241 1.427962 0.053122 0.065277 0.254478 3 H 0.071282 0.086238 -2.830841 -0.039756 -0.051417 0.228862 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.751946 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 21.6 Time prior to 1st pass: 21.6 #quartets = 3.078D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.2104676030 -1.19D+02 1.08D-01 3.23D+00 21.9 d= 0,ls=0.0,diis 2 -92.6944223091 -4.84D-01 3.89D-02 4.86D-01 21.9 d= 0,ls=0.0,diis 3 -92.7247292081 -3.03D-02 1.91D-02 2.81D-01 21.9 d= 0,ls=0.0,diis 4 -92.7476356403 -2.29D-02 7.20D-03 7.81D-02 22.0 d= 0,ls=0.0,diis 5 -92.7564259707 -8.79D-03 8.38D-04 5.86D-04 22.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7565074587 -8.15D-05 9.26D-05 3.18D-06 22.0 d= 0,ls=0.0,diis 7 -92.7565079557 -4.97D-07 2.41D-05 8.56D-08 22.1 d= 0,ls=0.0,diis 8 -92.7565079405 1.52D-08 1.33D-05 2.80D-07 22.1 d= 0,ls=0.0,diis 9 -92.7565079718 -3.14D-08 3.09D-06 5.70D-09 22.2 Total DFT energy = -92.756507971834 One electron energy = -176.803908041401 Coulomb energy = 70.314544700871 Exchange-Corr. energy = -12.681438290868 Nuclear repulsion energy = 26.414293659563 Numeric. integr. density = 13.999999628663 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.424369D+01 MO Center= 2.0D-01, 2.2D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984921 2 N s Vector 2 Occ=2.000000D+00 E=-1.015280D+01 MO Center= -2.4D-01, -3.2D-01, -3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984502 1 C s Vector 3 Occ=2.000000D+00 E=-1.013223D+00 MO Center= 2.3D-02, 6.1D-03, 9.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.500185 2 N s 10 -0.201279 2 N s 11 0.197176 2 N s 2 0.185407 1 C s 1 -0.174369 1 C s 5 0.168665 1 C pz 14 -0.165150 2 N pz Vector 4 Occ=2.000000D+00 E=-5.256075D-01 MO Center= -7.5D-02, -1.1D-01, -7.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.378805 1 C s 5 -0.326530 1 C pz 15 -0.278959 2 N s 19 0.252814 3 H s 20 0.217687 3 H s 9 -0.177817 1 C pz Vector 5 Occ=2.000000D+00 E=-4.060554D-01 MO Center= -6.3D-05, -2.3D-02, 9.5D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.311311 2 N px 3 0.296485 1 C px 16 0.255469 2 N px 13 -0.243375 2 N py 4 -0.231784 1 C py 7 0.218075 1 C px 17 -0.199719 2 N py 8 -0.170485 1 C py Vector 6 Occ=2.000000D+00 E=-3.927811D-01 MO Center= -5.4D-02, -9.2D-02, 6.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.377608 1 C s 15 -0.339320 2 N s 13 -0.249006 2 N py 17 -0.220274 2 N py 4 -0.211075 1 C py 12 -0.193676 2 N px 8 -0.182055 1 C py 16 -0.171323 2 N px 3 -0.164043 1 C px Vector 7 Occ=2.000000D+00 E=-3.452860D-01 MO Center= 1.6D-01, 1.8D-01, 4.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.446544 2 N s 14 0.403040 2 N pz 18 0.337436 2 N pz 4 -0.215220 1 C py 3 -0.169783 1 C px 6 0.168672 1 C s 5 -0.152375 1 C pz Vector 8 Occ=0.000000D+00 E=-6.481619D-02 MO Center= -7.2D-02, -1.1D-01, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.798276 3 H s 6 0.783645 1 C s 17 0.256368 2 N py 19 -0.246987 3 H s 13 0.209490 2 N py 18 -0.209686 2 N pz 16 0.198316 2 N px 9 -0.180430 1 C pz 8 -0.168768 1 C py 14 -0.167078 2 N pz Vector 9 Occ=0.000000D+00 E= 9.897416D-02 MO Center= -7.9D-02, -1.2D-01, -3.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.639284 1 C px 16 -0.576049 2 N px 8 -0.499776 1 C py 17 0.450340 2 N py 12 -0.309217 2 N px 3 0.285914 1 C px 13 0.241738 2 N py 4 -0.223520 1 C py Vector 10 Occ=0.000000D+00 E= 1.722460D-01 MO Center= -4.3D-02, -6.9D-02, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.289140 3 H s 9 0.913193 1 C pz 6 -0.744422 1 C s 8 -0.533427 1 C py 18 -0.508966 2 N pz 7 -0.407850 1 C px 5 0.361658 1 C pz 17 0.355916 2 N py 16 0.273136 2 N px 14 -0.203032 2 N pz Vector 11 Occ=0.000000D+00 E= 3.521096D-01 MO Center= -3.0D-01, -4.0D-01, -4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.071893 2 N s 6 -2.714420 1 C s 9 -1.699588 1 C pz 8 -1.263374 1 C py 7 -1.004737 1 C px 18 -0.694934 2 N pz 17 -0.541373 2 N py 16 -0.430209 2 N px Vector 12 Occ=0.000000D+00 E= 6.846102D-01 MO Center= -2.4D-01, -3.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.820776 1 C px 7 -0.801953 1 C px 4 -0.641661 1 C py 8 0.626946 1 C py Vector 13 Occ=0.000000D+00 E= 7.241107D-01 MO Center= -4.2D-01, -5.5D-01, -6.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961688 1 C pz 4 0.707707 1 C py 20 0.656903 3 H s 8 -0.649030 1 C py 3 0.548375 1 C px 7 -0.497739 1 C px 5 -0.487210 1 C pz 15 -0.381102 2 N s 6 0.249920 1 C s 17 0.189741 2 N py Vector 14 Occ=0.000000D+00 E= 8.518868D-01 MO Center= 7.7D-02, 9.3D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.250127 3 H s 19 -1.151830 3 H s 6 -1.119835 1 C s 15 0.681592 2 N s 18 -0.488730 2 N pz 5 -0.363550 1 C pz 17 -0.329214 2 N py 16 -0.262278 2 N px 14 0.213033 2 N pz 4 -0.151151 1 C py Vector 15 Occ=0.000000D+00 E= 9.062083D-01 MO Center= 1.3D-01, 1.5D-01, 8.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.217316 1 C s 15 -1.631655 2 N s 18 1.177514 2 N pz 17 0.894240 2 N py 5 0.711511 1 C pz 16 0.710917 2 N px 19 -0.463939 3 H s 8 0.454969 1 C py 7 0.352291 1 C px 9 -0.337766 1 C pz Vector 16 Occ=0.000000D+00 E= 1.153214D+00 MO Center= 4.3D-02, 2.9D-02, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.129034 2 N pz 2 0.834014 1 C s 14 -0.834968 2 N pz 6 -0.425679 1 C s 20 0.378361 3 H s 8 0.322474 1 C py 7 0.252399 1 C px 15 -0.232316 2 N s 19 -0.194962 3 H s 13 0.190130 2 N py Vector 17 Occ=0.000000D+00 E= 1.161040D+00 MO Center= 1.9D-01, 2.2D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.996316 2 N px 12 -0.823865 2 N px 17 -0.778893 2 N py 13 0.644076 2 N py 7 -0.480941 1 C px 8 0.375987 1 C py center of mass -------------- x = -0.00204676 y = -0.04475035 z = 0.06003981 moments of inertia (a.u.) ------------------ 27.926762154431 -5.464765583810 -7.082202858637 -5.464765583810 25.392746788030 -8.788800187858 -7.082202858637 -8.788800187858 11.220655670723 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.055100 -0.031150 -0.031150 0.007200 1 0 1 0 -0.058625 0.251791 0.251791 -0.562208 1 0 0 1 -0.923046 -0.164161 -0.164161 -0.594724 2 2 0 0 -8.526331 -5.350181 -5.350181 2.174031 2 1 1 0 -0.286335 -1.511384 -1.511384 2.736433 2 1 0 1 -0.650569 -2.044646 -2.044646 3.438724 2 0 2 0 -8.647580 -6.058356 -6.058356 3.469131 2 0 1 1 -0.811771 -2.524071 -2.524071 4.236372 2 0 0 2 -6.909901 -10.728893 -10.728893 14.547884 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.446095 -0.604648 -0.570879 0.223890 0.279209 0.558973 2 N 0.373197 0.425624 0.808771 -0.260092 -0.326252 -0.501620 3 H 0.071389 0.086313 -2.830846 0.036202 0.047044 -0.057353 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 4 energy= -92.756508 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 22.3 Time prior to 1st pass: 22.3 #quartets = 3.078D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.6583056548 -1.16D+02 1.30D-01 6.99D+00 22.6 d= 0,ls=0.0,diis 2 -92.6830647515 -1.02D+00 4.37D-02 2.68D-01 22.7 d= 0,ls=0.0,diis 3 -92.6860818251 -3.02D-03 1.89D-02 2.37D-01 22.7 d= 0,ls=0.0,diis 4 -92.7266095058 -4.05D-02 3.46D-03 1.80D-03 22.7 d= 0,ls=0.0,diis 5 -92.7267893958 -1.80D-04 1.37D-03 1.69D-03 22.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7269698427 -1.80D-04 4.47D-04 8.59D-05 22.8 d= 0,ls=0.0,diis 7 -92.7269839045 -1.41D-05 1.20D-04 7.96D-07 22.8 d= 0,ls=0.0,diis 8 -92.7269839163 -1.17D-08 3.80D-05 1.40D-06 22.8 d= 0,ls=0.0,diis 9 -92.7269841508 -2.35D-07 1.61D-05 6.11D-08 22.9 d= 0,ls=0.0,diis 10 -92.7269841543 -3.52D-09 8.35D-06 3.63D-08 22.9 Total DFT energy = -92.726984154347 One electron energy = -173.458780407549 Coulomb energy = 68.548913261026 Exchange-Corr. energy = -12.542721632797 Nuclear repulsion energy = 24.725604624973 Numeric. integr. density = 14.000000554470 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428239D+01 MO Center= 3.1D-01, 3.6D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984798 2 N s Vector 2 Occ=2.000000D+00 E=-1.016643D+01 MO Center= -3.6D-01, -4.9D-01, 5.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984462 1 C s Vector 3 Occ=2.000000D+00 E=-1.018856D+00 MO Center= 4.0D-02, 1.7D-02, 5.2D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.536586 2 N s 10 -0.198260 2 N s 11 0.194164 2 N s 4 0.185230 1 C py 2 0.175858 1 C s 13 -0.165523 2 N py 1 -0.157837 1 C s Vector 4 Occ=2.000000D+00 E=-4.738135D-01 MO Center= 2.7D-02, 1.1D-02, -4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.302314 3 H s 14 0.296684 2 N pz 5 0.275584 1 C pz 18 0.265407 2 N pz 19 -0.214495 3 H s 9 0.176877 1 C pz Vector 5 Occ=2.000000D+00 E=-4.147193D-01 MO Center= 2.7D-01, 3.2D-01, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.689515 2 N s 6 -0.460921 1 C s 13 0.265078 2 N py 12 0.207220 2 N px 17 0.201652 2 N py 2 -0.169177 1 C s 16 0.157276 2 N px 10 -0.151274 2 N s Vector 6 Occ=2.000000D+00 E=-3.974876D-01 MO Center= 4.5D-02, 2.2D-02, 1.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.323335 2 N px 16 0.295087 2 N px 3 0.270992 1 C px 13 -0.252451 2 N py 17 -0.230396 2 N py 4 -0.211583 1 C py 7 0.200464 1 C px 8 -0.156516 1 C py Vector 7 Occ=2.000000D+00 E=-3.174162D-01 MO Center= -3.2D-01, -4.5D-01, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686180 1 C s 4 -0.313829 1 C py 3 -0.243857 1 C px 13 0.208934 2 N py 17 0.197422 2 N py 18 0.183309 2 N pz 14 0.171612 2 N pz 12 0.165844 2 N px 20 0.161894 3 H s 16 0.157041 2 N px Vector 8 Occ=0.000000D+00 E=-1.383769D-01 MO Center= 1.4D-02, 6.1D-03, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.786504 3 H s 6 -0.384106 1 C s 19 0.307985 3 H s 18 0.303966 2 N pz 14 0.262780 2 N pz 9 0.197118 1 C pz 5 0.190042 1 C pz 15 -0.164891 2 N s Vector 9 Occ=0.000000D+00 E= 6.080068D-02 MO Center= -1.5D-01, -2.3D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.797423 1 C pz 18 -0.627596 2 N pz 5 0.422785 1 C pz 14 -0.343056 2 N pz 20 0.222036 3 H s Vector 10 Occ=0.000000D+00 E= 7.404331D-02 MO Center= -1.4D-01, -2.1D-01, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.585255 1 C px 16 -0.512410 2 N px 8 -0.456950 1 C py 17 0.400075 2 N py 3 0.324269 1 C px 12 -0.300517 2 N px 4 -0.253180 1 C py 13 0.234635 2 N py Vector 11 Occ=0.000000D+00 E= 4.055428D-01 MO Center= -4.8D-01, -6.5D-01, 5.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.819298 2 N s 6 2.639157 1 C s 8 1.849586 1 C py 7 1.446379 1 C px 17 0.859061 2 N py 16 0.671020 2 N px 20 -0.459576 3 H s Vector 12 Occ=0.000000D+00 E= 7.029681D-01 MO Center= -3.7D-01, -5.1D-01, 5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.818579 1 C px 7 -0.821467 1 C px 4 -0.639122 1 C py 8 0.641377 1 C py Vector 13 Occ=0.000000D+00 E= 7.203086D-01 MO Center= -2.0D-01, -2.9D-01, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.019617 3 H s 9 0.993401 1 C pz 5 -0.793521 1 C pz 19 -0.618976 3 H s 15 -0.325049 2 N s 17 0.288474 2 N py 4 0.285627 1 C py 16 0.227018 2 N px 3 0.210457 1 C px 8 -0.179243 1 C py Vector 14 Occ=0.000000D+00 E= 8.210004D-01 MO Center= -1.1D-01, -1.7D-01, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.280825 2 N s 6 1.261914 1 C s 17 0.842687 2 N py 9 -0.730438 1 C pz 5 0.704053 1 C pz 19 -0.689150 3 H s 16 0.663433 2 N px 4 0.387763 1 C py 20 0.381503 3 H s 8 0.373628 1 C py Vector 15 Occ=0.000000D+00 E= 9.071981D-01 MO Center= -1.3D-01, -1.9D-01, -5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.561164 1 C s 20 -0.930874 3 H s 15 -0.830386 2 N s 19 0.818158 3 H s 17 0.811381 2 N py 4 0.646359 1 C py 16 0.631277 2 N px 3 0.503689 1 C px 2 -0.289225 1 C s Vector 16 Occ=0.000000D+00 E= 1.102433D+00 MO Center= 2.0D-01, 2.2D-01, -2.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.879897 1 C s 18 -0.771374 2 N pz 17 0.693965 2 N py 14 0.680661 2 N pz 16 0.529626 2 N px 13 -0.415881 2 N py 9 0.370886 1 C pz 12 -0.313941 2 N px 6 -0.268472 1 C s 15 -0.233042 2 N s Vector 17 Occ=0.000000D+00 E= 1.128144D+00 MO Center= 3.0D-01, 3.4D-01, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.976046 2 N px 12 -0.818168 2 N px 17 -0.762069 2 N py 13 0.638802 2 N py 7 -0.452294 1 C px 8 0.353138 1 C py center of mass -------------- x = 0.00344581 y = -0.05952313 z = 0.06929513 moments of inertia (a.u.) ------------------ 25.483633729248 -12.919176926131 -1.041473322875 -12.919176926131 19.063681264054 -1.152367310994 -1.041473322875 -1.152367310994 26.626738020078 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.029200 -0.025913 -0.025913 0.081026 1 0 1 0 0.055374 0.408776 0.408776 -0.762178 1 0 0 1 -0.887227 -0.209136 -0.209136 -0.468956 2 2 0 0 -9.484342 -7.269105 -7.269105 5.053867 2 1 1 0 -0.950277 -3.704773 -3.704773 6.459270 2 1 0 1 -0.204236 -0.313913 -0.313913 0.423590 2 0 2 0 -9.955792 -9.134151 -9.134151 8.312511 2 0 1 1 -0.264555 -0.331887 -0.331887 0.399219 2 0 0 2 -5.855423 -7.188138 -7.188138 8.520853 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.672376 -0.925698 0.098542 0.220523 0.280986 0.071867 2 N 0.577710 0.672265 0.252972 -0.227847 -0.291695 -0.006320 3 H 0.071308 0.086155 -2.831012 0.007324 0.010708 -0.065547 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.726984 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 23.1 Time prior to 1st pass: 23.1 #quartets = 3.001D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.6293339568 -1.10D+02 1.27D-01 8.21D+00 23.6 d= 0,ls=0.0,diis 2 -92.4741929146 -8.45D-01 6.40D-02 1.61D+00 23.6 d= 0,ls=0.0,diis 3 -92.5166759574 -4.25D-02 5.06D-02 1.56D+00 23.6 d= 0,ls=0.0,diis 4 -92.4073882168 1.09D-01 3.33D-02 2.44D+00 23.7 d= 0,ls=0.0,diis 5 -92.7011789978 -2.94D-01 2.94D-03 1.42D-03 23.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7015618934 -3.83D-04 1.02D-03 3.54D-04 23.7 d= 0,ls=0.0,diis 7 -92.7016485266 -8.66D-05 3.17D-04 1.05D-05 23.8 d= 0,ls=0.0,diis 8 -92.7016409990 7.53D-06 2.33D-04 8.65D-05 23.8 d= 0,ls=0.0,diis 9 -92.7016507132 -9.71D-06 8.13D-05 4.49D-06 23.8 d= 0,ls=0.0,diis 10 -92.7016514171 -7.04D-07 2.99D-05 1.98D-07 23.9 d= 0,ls=0.0,diis 11 -92.7016514740 -5.69D-08 6.20D-06 1.88D-08 23.9 Total DFT energy = -92.701651474022 One electron energy = -160.797037517422 Coulomb energy = 62.065373613053 Exchange-Corr. energy = -12.207712070329 Nuclear repulsion energy = 18.237724500677 Numeric. integr. density = 13.999999724348 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.434154D+01 MO Center= 4.2D-01, 5.0D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984298 2 N s Vector 2 Occ=2.000000D+00 E=-1.027546D+01 MO Center= -4.7D-01, -6.6D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985034 1 C s Vector 3 Occ=2.000000D+00 E=-8.391231D-01 MO Center= 1.4D-01, 1.4D-01, -8.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608030 2 N s 6 0.215264 1 C s 10 -0.201142 2 N s 11 0.192574 2 N s Vector 4 Occ=2.000000D+00 E=-5.135608D-01 MO Center= -8.3D-02, -1.5D-01, 5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.666884 1 C s 15 -0.494995 2 N s 2 0.223936 1 C s 1 -0.199582 1 C s Vector 5 Occ=2.000000D+00 E=-3.925252D-01 MO Center= 1.1D-01, 1.1D-01, -4.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.347176 3 H s 14 -0.310875 2 N pz 18 -0.298869 2 N pz 15 -0.286166 2 N s 19 0.217863 3 H s 6 0.170587 1 C s Vector 6 Occ=2.000000D+00 E=-3.108040D-01 MO Center= -8.2D-02, -1.5D-01, 2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.396179 1 C s 17 0.299363 2 N py 13 0.288211 2 N py 4 -0.252632 1 C py 16 0.233089 2 N px 12 0.224147 2 N px 15 0.200845 2 N s 3 -0.193782 1 C px 5 0.191276 1 C pz 8 -0.169721 1 C py Vector 7 Occ=2.000000D+00 E=-3.050357D-01 MO Center= 7.9D-02, 6.0D-02, 5.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.343667 2 N px 12 0.315157 2 N px 17 -0.268661 2 N py 7 0.260749 1 C px 13 -0.246373 2 N py 3 0.243823 1 C px 8 -0.203841 1 C py 4 -0.190609 1 C py Vector 8 Occ=0.000000D+00 E=-1.204944D-01 MO Center= -3.5D-01, -4.9D-01, 5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.545130 1 C pz 5 0.457745 1 C pz 20 0.410950 3 H s 15 -0.206653 2 N s 19 0.174433 3 H s 8 0.164272 1 C py Vector 9 Occ=0.000000D+00 E=-8.213200D-02 MO Center= -1.4D-01, -2.2D-01, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.411850 1 C px 3 0.359323 1 C px 16 -0.357078 2 N px 8 -0.321964 1 C py 12 -0.290160 2 N px 4 -0.280900 1 C py 17 0.279145 2 N py 13 0.226832 2 N py Vector 10 Occ=0.000000D+00 E=-3.116108D-02 MO Center= 1.6D-01, 1.8D-01, -8.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.766383 3 H s 18 0.576595 2 N pz 14 0.404058 2 N pz 15 -0.353652 2 N s 19 0.200062 3 H s 17 0.192003 2 N py 9 -0.181263 1 C pz 16 0.161291 2 N px Vector 11 Occ=0.000000D+00 E= 1.547707D-01 MO Center= -1.2D-01, -2.0D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.758683 2 N s 6 0.696901 1 C s 8 0.679025 1 C py 17 0.556193 2 N py 7 0.524692 1 C px 16 0.428227 2 N px 18 -0.338803 2 N pz 4 0.334336 1 C py 9 -0.316059 1 C pz 13 0.285705 2 N py Vector 12 Occ=0.000000D+00 E= 6.921208D-01 MO Center= -6.4D-01, -8.7D-01, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.081217 1 C py 7 0.845378 1 C px 4 -0.781222 1 C py 3 -0.614016 1 C px 15 -0.611416 2 N s 6 0.359746 1 C s 17 0.291222 2 N py 16 0.223566 2 N px 18 -0.211050 2 N pz 5 -0.169749 1 C pz Vector 13 Occ=0.000000D+00 E= 7.011870D-01 MO Center= -4.9D-01, -6.7D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.820932 1 C px 7 -0.823347 1 C px 4 -0.641763 1 C py 8 0.643652 1 C py Vector 14 Occ=0.000000D+00 E= 7.120673D-01 MO Center= -5.4D-01, -7.4D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.143969 1 C pz 5 -1.030272 1 C pz 15 0.358111 2 N s 8 -0.287825 1 C py 17 -0.211221 2 N py 7 -0.202800 1 C px 6 -0.194643 1 C s 16 -0.165992 2 N px Vector 15 Occ=0.000000D+00 E= 8.191566D-01 MO Center= 4.2D-02, 4.6D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.242440 3 H s 19 -1.099119 3 H s 15 -0.359028 2 N s 18 0.343465 2 N pz 2 -0.312230 1 C s 14 -0.268876 2 N pz 17 0.249344 2 N py 13 -0.243383 2 N py 6 0.236426 1 C s 16 0.201592 2 N px Vector 16 Occ=0.000000D+00 E= 1.077761D+00 MO Center= 4.1D-01, 4.9D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.851643 2 N px 12 0.814175 2 N px 17 0.665771 2 N py 13 -0.636481 2 N py 7 0.269553 1 C px 8 -0.210723 1 C py Vector 17 Occ=0.000000D+00 E= 1.136110D+00 MO Center= -1.2D-01, -2.0D-01, -7.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.633055 1 C s 2 -1.288696 1 C s 20 -0.649884 3 H s 17 0.600251 2 N py 19 0.550605 3 H s 16 0.468976 2 N px 9 -0.370215 1 C pz 13 -0.309904 2 N py 8 0.294278 1 C py 15 -0.257031 2 N s center of mass -------------- x = 0.01544869 y = -0.05762512 z = 0.07986346 moments of inertia (a.u.) ------------------ 47.139181093677 -23.790352022424 11.867108100337 -23.790352022424 34.687706347520 15.585444956795 11.867108100337 15.585444956795 49.186935474539 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.156594 -0.199695 -0.199695 0.242796 1 0 1 0 -0.187591 0.274701 0.274701 -0.736993 1 0 0 1 -0.512332 -0.093506 -0.093506 -0.325320 2 2 0 0 -10.079753 -9.634201 -9.634201 9.188649 2 1 1 0 -0.698426 -6.291739 -6.291739 11.885051 2 1 0 1 0.497047 3.256848 3.256848 -6.016649 2 0 2 0 -10.428656 -12.942707 -12.942707 15.456758 2 0 1 1 0.612552 4.293948 4.293948 -7.975344 2 0 0 2 -7.041739 -9.631691 -9.631691 12.221643 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.894532 -1.238815 0.770897 -0.102671 -0.133050 0.069083 2 N 0.791242 0.944258 -0.302828 0.121421 0.155186 0.005399 3 H 0.071295 0.086092 -2.830905 -0.018750 -0.022135 -0.074482 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.701651 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 24.1 Time prior to 1st pass: 24.1 #quartets = 2.996D+03 #integrals = 2.256D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.4414471838 -1.10D+02 8.72D-02 8.65D-01 24.4 d= 0,ls=0.0,diis 2 -91.8315271586 6.10D-01 7.37D-02 6.39D+00 24.4 d= 0,ls=0.0,diis 3 -92.5193526017 -6.88D-01 3.41D-02 9.78D-01 24.5 d= 0,ls=0.0,diis 4 -92.6581755407 -1.39D-01 7.98D-03 1.01D-01 24.5 d= 0,ls=0.0,diis 5 -92.6703536378 -1.22D-02 1.79D-03 1.83D-02 24.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.6718748663 -1.52D-03 1.94D-03 5.43D-03 24.6 d= 0,ls=0.0,diis 7 -92.6726106100 -7.36D-04 4.57D-04 1.25D-05 24.6 d= 0,ls=0.0,diis 8 -92.6725844071 2.62D-05 3.44D-04 2.29D-04 24.6 d= 0,ls=0.0,diis 9 -92.6726131242 -2.87D-05 5.06D-05 2.17D-06 24.7 d= 0,ls=0.0,diis 10 -92.6726134916 -3.67D-07 1.40D-05 6.87D-09 24.7 d= 0,ls=0.0,diis 11 -92.6726134975 -5.87D-09 3.33D-06 8.01D-09 24.7 Total DFT energy = -92.672613497521 One electron energy = -158.674328246789 Coulomb energy = 61.048753454228 Exchange-Corr. energy = -12.192144394147 Nuclear repulsion energy = 17.145105689186 Numeric. integr. density = 13.999998956692 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432944D+01 MO Center= 4.1D-01, 4.8D-01, -3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984242 2 N s Vector 2 Occ=2.000000D+00 E=-1.029301D+01 MO Center= -4.3D-01, -6.0D-01, 6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985077 1 C s Vector 3 Occ=2.000000D+00 E=-7.979533D-01 MO Center= 1.9D-01, 2.0D-01, -2.9D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.643680 2 N s 10 -0.210284 2 N s 6 0.203949 1 C s 11 0.202547 2 N s Vector 4 Occ=2.000000D+00 E=-5.448435D-01 MO Center= -1.6D-01, -2.5D-01, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678645 1 C s 15 -0.342808 2 N s 2 0.238136 1 C s 1 -0.210670 1 C s 14 0.168145 2 N pz Vector 5 Occ=2.000000D+00 E=-3.779566D-01 MO Center= 9.4D-02, 8.0D-02, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.338641 2 N s 14 0.320733 2 N pz 20 -0.304698 3 H s 18 0.294982 2 N pz 6 -0.266602 1 C s 19 -0.213607 3 H s Vector 6 Occ=2.000000D+00 E=-2.985139D-01 MO Center= 6.4D-02, 2.8D-02, 1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.308354 2 N py 5 0.289394 1 C pz 13 0.287015 2 N py 6 0.271437 1 C s 9 0.265953 1 C pz 16 0.246340 2 N px 15 0.240801 2 N s 12 0.229148 2 N px 4 -0.154146 1 C py Vector 7 Occ=2.000000D+00 E=-2.791855D-01 MO Center= 7.9D-02, 5.1D-02, 6.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.344415 2 N px 12 0.305054 2 N px 17 -0.277208 2 N py 7 0.274282 1 C px 3 0.249320 1 C px 13 -0.245527 2 N py 8 -0.220759 1 C py 4 -0.200669 1 C py Vector 8 Occ=0.000000D+00 E=-1.362114D-01 MO Center= -3.4D-01, -4.8D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.444212 1 C pz 5 0.380636 1 C pz 8 0.292945 1 C py 4 0.267704 1 C py 7 0.246320 1 C px 3 0.224496 1 C px 20 0.219617 3 H s 15 -0.196268 2 N s Vector 9 Occ=0.000000D+00 E=-1.053863D-01 MO Center= -9.4D-02, -1.7D-01, 2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.382959 1 C px 3 0.351457 1 C px 16 -0.343324 2 N px 8 -0.308230 1 C py 12 -0.285132 2 N px 4 -0.282875 1 C py 17 0.276330 2 N py 13 0.229493 2 N py Vector 10 Occ=0.000000D+00 E= 2.887918D-02 MO Center= 5.0D-02, 4.4D-02, -9.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.935189 3 H s 15 -0.695304 2 N s 17 0.384815 2 N py 18 0.356993 2 N pz 16 0.318193 2 N px 9 -0.251781 1 C pz 13 0.232815 2 N py 14 0.209388 2 N pz 12 0.192352 2 N px 5 -0.169330 1 C pz Vector 11 Occ=0.000000D+00 E= 8.273775D-02 MO Center= 2.8D-03, -4.2D-02, -1.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.625129 2 N pz 20 0.473291 3 H s 8 -0.419857 1 C py 6 -0.414756 1 C s 14 0.381815 2 N pz 9 0.360969 1 C pz 7 -0.329364 1 C px 4 -0.273674 1 C py 17 -0.266374 2 N py 5 0.242204 1 C pz Vector 12 Occ=0.000000D+00 E= 6.857555D-01 MO Center= -4.3D-01, -5.9D-01, 5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.856255 1 C pz 9 -0.847998 1 C pz 4 0.417635 1 C py 8 -0.385335 1 C py 3 0.356453 1 C px 7 -0.330261 1 C px 19 -0.308304 3 H s 20 0.207962 3 H s Vector 13 Occ=0.000000D+00 E= 6.946579D-01 MO Center= -4.3D-01, -5.9D-01, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.808544 1 C px 7 -0.801510 1 C px 4 -0.650769 1 C py 8 0.645107 1 C py Vector 14 Occ=0.000000D+00 E= 7.073568D-01 MO Center= -5.9D-01, -8.1D-01, 8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.915414 1 C py 9 -0.735726 1 C pz 7 0.719330 1 C px 4 -0.667424 1 C py 15 -0.595904 2 N s 3 -0.525490 1 C px 5 0.493000 1 C pz 17 0.327103 2 N py 18 -0.288526 2 N pz 16 0.256428 2 N px Vector 15 Occ=0.000000D+00 E= 8.416032D-01 MO Center= -6.5D-03, -2.3D-02, -1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.171625 3 H s 19 1.068341 3 H s 2 0.386796 1 C s 9 -0.386900 1 C pz 5 0.303098 1 C pz 15 0.277344 2 N s 6 -0.269499 1 C s 14 0.256123 2 N pz 18 -0.238529 2 N pz 13 0.222059 2 N py Vector 16 Occ=0.000000D+00 E= 1.077493D+00 MO Center= 4.0D-01, 4.6D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.819450 2 N px 12 0.804987 2 N px 17 0.659546 2 N py 13 -0.647906 2 N py 7 0.245794 1 C px 8 -0.197831 1 C py Vector 17 Occ=0.000000D+00 E= 1.149212D+00 MO Center= -2.4D-02, -7.4D-02, -3.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458676 1 C s 2 -1.212291 1 C s 17 0.649707 2 N py 20 -0.568990 3 H s 19 0.531452 3 H s 16 0.517624 2 N px 9 -0.457923 1 C pz 13 -0.397501 2 N py 12 -0.320440 2 N px 11 -0.264978 2 N s center of mass -------------- x = 0.05139440 y = -0.02567893 z = 0.12479697 moments of inertia (a.u.) ------------------ 61.540902402305 -20.904508984502 20.528415719164 -20.904508984502 51.124449248514 26.530793712004 20.528415719164 26.530793712004 43.093005561887 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.252385 -0.490308 -0.490308 0.728232 1 0 1 0 -0.299908 0.002794 0.002794 -0.305497 1 0 0 1 -0.463611 -0.372837 -0.372837 0.282064 2 2 0 0 -9.810354 -9.008368 -9.008368 8.206383 2 1 1 0 -0.315983 -5.376181 -5.376181 10.436378 2 1 0 1 0.640500 5.458645 5.458645 -10.276791 2 0 2 0 -9.943442 -11.666060 -11.666060 13.388679 2 0 1 1 0.773977 7.101299 7.101299 -13.428621 2 0 0 2 -7.463517 -14.521062 -14.521062 21.578607 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.805635 -1.125486 1.312028 -0.086854 -0.111250 0.113278 2 N 0.784403 0.908763 -0.679874 0.105985 0.133025 -0.045596 3 H 0.071221 0.086080 -2.830989 -0.019132 -0.021775 -0.067683 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.672613 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 24.9 Time prior to 1st pass: 24.9 #quartets = 2.993D+03 #integrals = 2.255D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7457071716 -1.14D+02 3.46D-02 4.32D-01 25.2 d= 0,ls=0.0,diis 2 -92.8045429775 -5.88D-02 2.39D-02 2.00D-01 25.2 d= 0,ls=0.0,diis 3 -92.7573114383 4.72D-02 1.96D-02 5.98D-01 25.3 d= 0,ls=0.0,diis 4 -92.8230634407 -6.58D-02 4.06D-03 1.41D-02 25.3 d= 0,ls=0.0,diis 5 -92.8250794173 -2.02D-03 3.66D-04 1.07D-04 25.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8250966536 -1.72D-05 4.81D-05 6.09D-07 25.4 d= 0,ls=0.0,diis 7 -92.8250967778 -1.24D-07 3.75D-05 1.29D-07 25.4 d= 0,ls=0.0,diis 8 -92.8250966357 1.42D-07 2.67D-05 1.37D-06 25.4 d= 0,ls=0.0,diis 9 -92.8250967960 -1.60D-07 1.95D-06 1.61D-09 25.5 Total DFT energy = -92.825096796032 One electron energy = -166.151419181910 Coulomb energy = 64.823121069491 Exchange-Corr. energy = -12.368257292210 Nuclear repulsion energy = 20.871458608597 Numeric. integr. density = 13.999999574213 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430971D+01 MO Center= 1.9D-01, 2.4D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984465 2 N s Vector 2 Occ=2.000000D+00 E=-1.022762D+01 MO Center= -1.4D-01, -2.4D-01, 8.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984817 1 C s Vector 3 Occ=2.000000D+00 E=-8.821068D-01 MO Center= 7.1D-02, 6.4D-02, -1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613621 2 N s 10 -0.207449 2 N s 11 0.200890 2 N s 6 0.153805 1 C s Vector 4 Occ=2.000000D+00 E=-5.970468D-01 MO Center= 9.9D-02, 1.1D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.340390 2 N pz 6 0.326380 1 C s 18 0.271109 2 N pz 15 -0.259841 2 N s 19 -0.224807 3 H s 2 0.162172 1 C s 20 -0.161394 3 H s Vector 5 Occ=2.000000D+00 E=-3.574518D-01 MO Center= -7.1D-02, -1.4D-01, 3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.543742 1 C s 15 -0.369587 2 N s 17 -0.203561 2 N py 13 -0.195766 2 N py 4 -0.191017 1 C py 14 -0.175073 2 N pz 18 -0.174344 2 N pz 16 -0.153377 2 N px 8 -0.151083 1 C py Vector 6 Occ=2.000000D+00 E=-3.272981D-01 MO Center= 8.9D-02, 8.4D-02, -1.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.367261 2 N px 12 0.335662 2 N px 17 -0.271975 2 N py 13 -0.248575 2 N py 3 0.231473 1 C px 7 0.212285 1 C px 4 -0.171417 1 C py 8 -0.157207 1 C py Vector 7 Occ=2.000000D+00 E=-3.151136D-01 MO Center= 6.6D-02, 4.2D-02, 5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.521651 1 C s 5 0.339602 1 C pz 17 0.304799 2 N py 13 0.271364 2 N py 16 0.224179 2 N px 9 0.210221 1 C pz 12 0.199512 2 N px Vector 8 Occ=0.000000D+00 E=-6.170490D-02 MO Center= -2.7D-02, -7.7D-02, 2.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.439479 3 H s 15 -0.414545 2 N s 8 0.406630 1 C py 4 0.356700 1 C py 7 0.303975 1 C px 3 0.265481 1 C px 17 -0.254336 2 N py 13 -0.189805 2 N py 9 0.188637 1 C pz 16 -0.186520 2 N px Vector 9 Occ=0.000000D+00 E=-2.584403D-02 MO Center= -4.0D-02, -1.0D-01, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.483691 1 C px 16 -0.390798 2 N px 3 0.372869 1 C px 8 -0.358197 1 C py 17 0.289405 2 N py 4 -0.276128 1 C py 12 -0.273262 2 N px 13 0.202364 2 N py Vector 10 Occ=0.000000D+00 E= 6.585255D-02 MO Center= -1.4D-03, -1.6D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.145045 3 H s 15 -0.912159 2 N s 18 0.463913 2 N pz 9 -0.302506 1 C pz 17 0.298552 2 N py 14 0.233296 2 N pz 5 -0.227028 1 C pz 16 0.228091 2 N px 13 0.167504 2 N py 19 0.151515 3 H s Vector 11 Occ=0.000000D+00 E= 3.304135D-01 MO Center= -7.8D-02, -1.5D-01, 4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.383271 1 C s 9 -1.322727 1 C pz 15 -1.257405 2 N s 18 -1.140801 2 N pz 20 -0.600581 3 H s 8 0.556280 1 C py 7 0.391997 1 C px 14 -0.342839 2 N pz 17 0.321327 2 N py 5 -0.280106 1 C pz Vector 12 Occ=0.000000D+00 E= 6.767634D-01 MO Center= -1.7D-01, -2.7D-01, 3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.099927 1 C pz 5 -0.918030 1 C pz 15 0.613567 2 N s 19 0.579875 3 H s 20 -0.514253 3 H s 6 -0.402186 1 C s 2 0.186932 1 C s Vector 13 Occ=0.000000D+00 E= 7.295756D-01 MO Center= -1.7D-01, -2.8D-01, 9.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.884143 1 C py 4 0.845695 1 C py 7 -0.653274 1 C px 3 0.625635 1 C px 15 0.261631 2 N s Vector 14 Occ=0.000000D+00 E= 7.296566D-01 MO Center= -1.5D-01, -2.6D-01, 8.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.858406 1 C px 3 0.840581 1 C px 8 0.635812 1 C py 4 -0.622607 1 C py Vector 15 Occ=0.000000D+00 E= 8.741311D-01 MO Center= 3.1D-02, 2.0D-02, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.033620 3 H s 20 -0.974609 3 H s 9 -0.546667 1 C pz 5 0.525085 1 C pz 14 0.399787 2 N pz 2 0.275625 1 C s 6 -0.178246 1 C s Vector 16 Occ=0.000000D+00 E= 1.084706D+00 MO Center= 2.0D-01, 2.4D-01, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.899299 2 N px 12 0.838230 2 N px 17 0.665960 2 N py 13 -0.620738 2 N py 7 0.304599 1 C px 8 -0.225569 1 C py Vector 17 Occ=0.000000D+00 E= 1.087015D+00 MO Center= 1.8D-01, 2.1D-01, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120730 1 C s 17 0.870120 2 N py 13 -0.721948 2 N py 2 -0.635618 1 C s 16 0.637068 2 N px 12 -0.531149 2 N px 18 -0.482749 2 N pz 9 -0.455526 1 C pz 15 -0.343324 2 N s 20 -0.321292 3 H s center of mass -------------- x = 0.07526208 y = 0.02953376 z = 0.21767179 moments of inertia (a.u.) ------------------ 50.240266171709 -3.719410003070 9.573306624778 -3.719410003070 47.545726738326 13.842759561556 9.573306624778 13.842759561556 7.914489224194 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.115551 -0.583430 -0.583430 1.051310 1 0 1 0 -0.135961 -0.288515 -0.288515 0.441069 1 0 0 1 -0.985335 -1.260878 -1.260878 1.536422 2 2 0 0 -9.082048 -5.232929 -5.232929 1.383809 2 1 1 0 -0.100825 -0.996680 -0.996680 1.892535 2 1 0 1 0.339378 2.502329 2.502329 -4.665280 2 0 2 0 -9.143660 -5.905550 -5.905550 2.667440 2 0 1 1 0.490779 3.723121 3.723121 -6.955464 2 0 0 2 -7.329426 -17.206275 -17.206275 27.083125 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.266825 -0.460417 1.592764 -0.048911 -0.069610 0.174885 2 N 0.368692 0.445303 -0.741296 0.059706 0.082847 -0.109170 3 H 0.071414 0.086447 -2.831095 -0.010794 -0.013237 -0.065715 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.825097 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 25.7 Time prior to 1st pass: 25.7 #quartets = 2.957D+03 #integrals = 2.240D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.3576459712 -1.11D+02 7.66D-02 4.20D+00 25.9 d= 0,ls=0.0,diis 2 -92.2247298062 1.33D-01 9.55D-02 4.18D+00 25.9 d= 0,ls=0.0,diis 3 -91.9806082554 2.44D-01 8.02D-02 4.63D+00 25.9 d= 0,ls=0.0,diis 4 -92.6128504892 -6.32D-01 1.58D-02 8.94D-01 26.0 d= 0,ls=0.0,diis 5 -92.7096974420 -9.68D-02 4.02D-03 6.43D-02 26.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7128388227 -3.14D-03 3.86D-03 2.92D-02 26.0 d= 0,ls=0.0,diis 7 -92.7163983896 -3.56D-03 1.89D-03 1.76D-04 26.1 d= 0,ls=0.0,diis 8 -92.7157191267 6.79D-04 1.50D-03 5.83D-03 26.1 d= 0,ls=0.0,diis 9 -92.7164210930 -7.02D-04 6.85D-05 6.37D-06 26.2 d= 0,ls=0.0,diis 10 -92.7164220310 -9.38D-07 6.36D-06 1.02D-08 26.2 Total DFT energy = -92.716422030971 One electron energy = -161.610178882928 Coulomb energy = 62.551749933316 Exchange-Corr. energy = -12.290487695980 Nuclear repulsion energy = 18.632494614622 Numeric. integr. density = 13.999999146966 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430232D+01 MO Center= 1.4D-01, 1.7D-01, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984212 2 N s Vector 2 Occ=2.000000D+00 E=-1.028037D+01 MO Center= -4.3D-02, -1.4D-01, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985045 1 C s Vector 3 Occ=2.000000D+00 E=-8.264197D-01 MO Center= 8.3D-02, 9.0D-02, -5.7D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.631217 2 N s 10 -0.217238 2 N s 11 0.215271 2 N s 19 0.177682 3 H s Vector 4 Occ=2.000000D+00 E=-6.057786D-01 MO Center= 4.2D-02, 1.1D-02, 6.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.498957 1 C s 14 0.295585 2 N pz 18 0.226862 2 N pz 2 0.208512 1 C s 19 -0.192803 3 H s 1 -0.178086 1 C s Vector 5 Occ=2.000000D+00 E=-3.733427D-01 MO Center= -2.3D-02, -1.1D-01, 7.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.607624 1 C s 15 -0.353559 2 N s 5 0.265818 1 C pz 14 -0.259734 2 N pz 18 -0.245353 2 N pz 9 0.178886 1 C pz 2 0.164278 1 C s 1 -0.151729 1 C s Vector 6 Occ=2.000000D+00 E=-2.856078D-01 MO Center= 1.3D-01, 1.5D-01, 4.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.394767 2 N py 13 0.344370 2 N py 16 0.259593 2 N px 12 0.226571 2 N px 8 0.214408 1 C py 4 0.198312 1 C py 5 0.164210 1 C pz Vector 7 Occ=2.000000D+00 E=-2.841567D-01 MO Center= 8.1D-02, 7.2D-02, -1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.396712 2 N px 12 0.345501 2 N px 17 -0.261436 2 N py 7 0.249130 1 C px 3 0.240429 1 C px 13 -0.227688 2 N py 8 -0.164179 1 C py 4 -0.158445 1 C py Vector 8 Occ=0.000000D+00 E=-9.243916D-02 MO Center= 2.6D-02, -2.6D-02, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.447980 1 C py 4 0.401417 1 C py 17 -0.311090 2 N py 7 0.296342 1 C px 3 0.265038 1 C px 13 -0.247236 2 N py 15 -0.204634 2 N s 16 -0.204464 2 N px 12 -0.163058 2 N px Vector 9 Occ=0.000000D+00 E=-8.499673D-02 MO Center= 1.5D-02, -4.3D-02, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.446587 1 C px 3 0.394059 1 C px 16 -0.355673 2 N px 8 -0.294311 1 C py 12 -0.276773 2 N px 4 -0.259693 1 C py 17 0.234396 2 N py 13 0.182399 2 N py Vector 10 Occ=0.000000D+00 E= 4.811014D-02 MO Center= -7.9D-03, -5.5D-02, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.135414 2 N s 20 -0.881658 3 H s 9 0.549122 1 C pz 5 0.419010 1 C pz 6 -0.279714 1 C s 17 -0.211019 2 N py 19 -0.181933 3 H s Vector 11 Occ=0.000000D+00 E= 2.020449D-01 MO Center= 1.0D-02, -1.4D-02, -7.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.396568 3 H s 18 1.004952 2 N pz 9 0.638826 1 C pz 6 -0.532839 1 C s 14 0.411535 2 N pz 15 -0.274659 2 N s 5 0.272556 1 C pz 8 -0.162697 1 C py Vector 12 Occ=0.000000D+00 E= 6.923448D-01 MO Center= -6.7D-02, -1.9D-01, 1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.411384 1 C pz 5 -0.938358 1 C pz 18 0.623680 2 N pz 15 0.533074 2 N s 6 -0.397400 1 C s 19 0.322748 3 H s 4 -0.176027 1 C py Vector 13 Occ=0.000000D+00 E= 7.108598D-01 MO Center= -7.9D-02, -2.0D-01, 1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.881668 1 C py 4 0.847357 1 C py 7 -0.574430 1 C px 3 0.554911 1 C px 9 0.384944 1 C pz 15 0.248632 2 N s 18 0.241746 2 N pz 5 -0.205014 1 C pz Vector 14 Occ=0.000000D+00 E= 7.125547D-01 MO Center= -4.5D-02, -1.5D-01, 1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.869188 1 C px 7 -0.870079 1 C px 4 -0.572822 1 C py 8 0.573410 1 C py Vector 15 Occ=0.000000D+00 E= 9.428735D-01 MO Center= 6.3D-02, 7.6D-02, -1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.249941 3 H s 20 -0.821759 3 H s 14 0.459135 2 N pz 5 0.221874 1 C pz 6 -0.188322 1 C s 2 0.167624 1 C s 9 -0.155782 1 C pz Vector 16 Occ=0.000000D+00 E= 1.081220D+00 MO Center= 1.4D-01, 1.7D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.885980 2 N px 12 0.868691 2 N px 17 0.583874 2 N py 13 -0.572480 2 N py 7 0.265674 1 C px 8 -0.175083 1 C py Vector 17 Occ=0.000000D+00 E= 1.083901D+00 MO Center= 1.5D-01, 1.8D-01, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.887103 2 N py 13 0.837657 2 N py 16 -0.582580 2 N px 12 0.551236 2 N px 6 -0.498738 1 C s 2 0.373260 1 C s 8 0.223857 1 C py 9 0.201688 1 C pz 7 0.150991 1 C px center of mass -------------- x = 0.10331207 y = 0.05377714 z = 0.26936335 moments of inertia (a.u.) ------------------ 70.594586214385 -1.342839195867 6.592635052735 -1.342839195867 69.021202690823 11.783968701298 6.592635052735 11.783968701298 3.116640052685 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.115114 -0.772722 -0.772722 1.430330 1 0 1 0 -0.156975 -0.462795 -0.462795 0.768615 1 0 0 1 -0.678585 -1.456740 -1.456740 2.234895 2 2 0 0 -9.180667 -4.856529 -4.856529 0.532391 2 1 1 0 -0.003943 -0.376662 -0.376662 0.749382 2 1 0 1 0.031169 1.525820 1.525820 -3.020471 2 0 2 0 -9.163677 -5.189386 -5.189386 1.215095 2 0 1 1 0.054973 2.936049 2.936049 -5.817126 2 0 0 2 -6.969349 -23.024456 -23.024456 39.079563 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.081412 -0.271809 2.005440 -0.025156 -0.044288 0.234479 2 N 0.263903 0.330445 -0.995226 0.018485 0.035081 -0.269617 3 H 0.071479 0.086351 -2.831165 0.006671 0.009206 0.035139 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.716422 string: sum0,sum0_old= 2.1980928760436629 408.45609783400135 1 T 0.10000000000000002 0 @zts 2 0.443355 2.111130 -92.9066825 -92.7016515 -92.8817133 -92.6726135 -92.7683064 string: Path Energy # 2 string: 1 -92.906682492969779 string: 2 -92.743446565848473 string: 3 -92.751945829987775 string: 4 -92.756507971834026 string: 5 -92.726984154346979 string: 6 -92.701651474021503 string: 7 -92.672613497521183 string: 8 -92.825096796032099 string: 9 -92.716422030970662 string: 10 -92.881713271394148 string: iteration # 3 string: = 0.21980928760436630 string: = 0.21980928760436630 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 26.4 Time prior to 1st pass: 26.4 #quartets = 2.998D+03 #integrals = 2.254D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7789597861 -1.13D+02 7.72D-03 1.83D-02 27.0 d= 0,ls=0.0,diis 2 -92.7820183445 -3.06D-03 3.77D-03 1.90D-03 27.0 d= 0,ls=0.0,diis 3 -92.7798936797 2.12D-03 3.14D-03 2.11D-02 27.0 d= 0,ls=0.0,diis 4 -92.7822456395 -2.35D-03 4.21D-04 2.07D-04 27.1 d= 0,ls=0.0,diis 5 -92.7822723184 -2.67D-05 7.68D-05 5.45D-06 27.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7822730507 -7.32D-07 1.48D-05 1.72D-07 27.1 d= 0,ls=0.0,diis 7 -92.7822730763 -2.56D-08 2.83D-06 6.29D-10 27.2 Total DFT energy = -92.782273076309 One electron energy = -165.011964762529 Coulomb energy = 64.195775610182 Exchange-Corr. energy = -12.384077112578 Nuclear repulsion energy = 20.417993188616 Numeric. integr. density = 13.999999910271 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.433945D+01 MO Center= 9.0D-02, 9.7D-02, 7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984499 2 N s Vector 2 Occ=2.000000D+00 E=-1.022180D+01 MO Center= -1.6D-01, -2.0D-01, -6.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984897 1 C s Vector 3 Occ=2.000000D+00 E=-8.427515D-01 MO Center= 1.2D-02, 2.6D-03, 1.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.577232 2 N s 6 0.281757 1 C s 10 -0.191838 2 N s 11 0.190437 2 N s 2 0.158576 1 C s Vector 4 Occ=2.000000D+00 E=-6.568311D-01 MO Center= -5.7D-02, -7.6D-02, -9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.378206 1 C s 15 -0.337589 2 N s 19 0.297014 3 H s 5 -0.284784 1 C pz 2 0.167752 1 C s Vector 5 Occ=2.000000D+00 E=-3.923236D-01 MO Center= 6.9D-02, 7.1D-02, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.533138 2 N s 14 0.343599 2 N pz 6 -0.296508 1 C s 18 0.289673 2 N pz 5 -0.285408 1 C pz Vector 6 Occ=2.000000D+00 E=-3.151153D-01 MO Center= -9.6D-02, -1.3D-01, 9.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.286637 1 C py 4 0.265443 1 C py 13 0.249856 2 N py 17 0.249180 2 N py 7 0.227293 1 C px 3 0.210849 1 C px 14 -0.207695 2 N pz 12 0.197089 2 N px 16 0.196625 2 N px 18 -0.194909 2 N pz Vector 7 Occ=2.000000D+00 E=-3.147407D-01 MO Center= -2.0D-02, -3.7D-02, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.300963 2 N px 16 0.299963 2 N px 7 0.282924 1 C px 3 0.261340 1 C px 13 -0.238814 2 N py 17 -0.238021 2 N py 8 -0.224501 1 C py 4 -0.207374 1 C py Vector 8 Occ=0.000000D+00 E=-8.624903D-02 MO Center= -1.2D-01, -1.6D-01, -4.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455581 1 C s 17 0.388550 2 N py 8 -0.329658 1 C py 20 -0.323310 3 H s 13 0.321476 2 N py 16 0.307977 2 N px 4 -0.287683 1 C py 7 -0.262338 1 C px 12 0.254997 2 N px 3 -0.228231 1 C px Vector 9 Occ=0.000000D+00 E=-6.119478D-02 MO Center= -4.9D-02, -7.2D-02, -5.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.427661 1 C px 16 -0.401108 2 N px 8 -0.339348 1 C py 3 0.326785 1 C px 17 0.318279 2 N py 12 -0.310816 2 N px 4 -0.259304 1 C py 13 0.246632 2 N py Vector 10 Occ=0.000000D+00 E= 1.385677D-01 MO Center= 4.9D-02, 5.8D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.865883 1 C s 20 -1.657311 3 H s 18 0.545375 2 N pz 15 -0.493849 2 N s 8 0.402304 1 C py 7 0.317934 1 C px 14 0.301601 2 N pz 9 -0.229151 1 C pz Vector 11 Occ=0.000000D+00 E= 2.611897D-01 MO Center= 3.7D-02, 4.1D-02, -8.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.105330 3 H s 9 1.804156 1 C pz 15 -1.171999 2 N s 18 0.776851 2 N pz 5 0.410633 1 C pz 6 -0.337075 1 C s 14 0.247316 2 N pz 17 0.243823 2 N py 16 0.197858 2 N px 19 -0.174382 3 H s Vector 12 Occ=0.000000D+00 E= 6.896687D-01 MO Center= -2.0D-01, -2.6D-01, -8.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.217884 1 C pz 4 -0.705408 1 C py 8 0.695050 1 C py 15 -0.690926 2 N s 3 -0.562540 1 C px 7 0.558396 1 C px 5 -0.495984 1 C pz 20 0.464297 3 H s 18 0.338791 2 N pz 14 -0.166363 2 N pz Vector 13 Occ=0.000000D+00 E= 7.032914D-01 MO Center= -1.6D-01, -2.1D-01, -7.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.825116 1 C px 7 -0.827958 1 C px 4 -0.654728 1 C py 8 0.656983 1 C py Vector 14 Occ=0.000000D+00 E= 7.444394D-01 MO Center= -3.4D-01, -4.4D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.320936 1 C pz 20 1.309384 3 H s 15 -0.986261 2 N s 5 -0.592836 1 C pz 18 0.521772 2 N pz 8 -0.509235 1 C py 19 0.488605 3 H s 6 -0.480021 1 C s 4 0.393565 1 C py 7 -0.390976 1 C px Vector 15 Occ=0.000000D+00 E= 9.018404D-01 MO Center= -1.0D-01, -1.4D-01, -8.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.953664 3 H s 6 0.941074 1 C s 2 -0.753978 1 C s 5 -0.598090 1 C pz 20 0.370761 3 H s 13 -0.247762 2 N py 12 -0.197390 2 N px 17 0.192459 2 N py 15 -0.171681 2 N s 4 0.159354 1 C py Vector 16 Occ=0.000000D+00 E= 1.095758D+00 MO Center= 9.1D-02, 9.8D-02, 7.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.867477 2 N px 12 0.810872 2 N px 17 0.688342 2 N py 13 -0.643426 2 N py 7 0.268638 1 C px 8 -0.213164 1 C py Vector 17 Occ=0.000000D+00 E= 1.141340D+00 MO Center= 2.2D-01, 2.7D-01, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.885825 2 N py 13 -0.728841 2 N py 16 0.705357 2 N px 12 -0.579449 2 N px 9 0.573751 1 C pz 19 0.479705 3 H s 18 0.435096 2 N pz 8 -0.254283 1 C py 5 0.221665 1 C pz 15 -0.199695 2 N s center of mass -------------- x = -0.04193015 y = -0.07407727 z = 0.04679022 moments of inertia (a.u.) ------------------ 56.068917610102 -1.696096050576 -7.735475739679 -1.696096050576 55.387553310417 -9.364455610616 -7.735475739679 -9.364455610616 3.460390122396 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.029256 0.297917 0.297917 -0.566579 1 0 1 0 0.043425 0.522077 0.522077 -1.000729 1 0 0 1 -0.921511 -0.043978 -0.043978 -0.833555 2 2 0 0 -8.869619 -4.794038 -4.794038 0.718456 2 1 1 0 0.004824 -0.442562 -0.442562 0.889949 2 1 0 1 -0.085548 -1.963262 -1.963262 3.840975 2 0 2 0 -8.867570 -4.988533 -4.988533 1.109497 2 0 1 1 -0.099515 -2.367271 -2.367271 4.635027 2 0 0 2 -7.332040 -19.337195 -19.337195 31.342349 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.293100 -0.381375 -1.251764 -0.031634 -0.036912 -0.415311 2 N 0.170298 0.183932 1.375264 0.050581 0.061934 0.254458 3 H -0.000064 0.000001 -2.949817 -0.018947 -0.025022 0.160854 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.782273 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 27.4 Time prior to 1st pass: 27.4 #quartets = 3.070D+03 #integrals = 2.279D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7058995108 -1.17D+02 5.41D-02 8.69D-01 27.7 d= 0,ls=0.0,diis 2 -92.8470728404 -1.41D-01 2.05D-02 1.34D-01 27.7 d= 0,ls=0.0,diis 3 -92.8303484193 1.67D-02 1.42D-02 2.93D-01 27.8 d= 0,ls=0.0,diis 4 -92.8605263093 -3.02D-02 3.88D-03 2.06D-02 27.8 d= 0,ls=0.0,diis 5 -92.8630406087 -2.51D-03 3.95D-04 9.51D-05 27.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8630552096 -1.46D-05 5.28D-05 1.84D-06 27.9 d= 0,ls=0.0,diis 7 -92.8630554679 -2.58D-07 1.07D-05 1.54D-08 27.9 d= 0,ls=0.0,diis 8 -92.8630554625 5.39D-09 6.34D-06 7.63D-08 27.9 Total DFT energy = -92.863055462544 One electron energy = -172.275442129195 Coulomb energy = 67.946514230463 Exchange-Corr. energy = -12.545157437869 Nuclear repulsion energy = 24.011029874057 Numeric. integr. density = 13.999999843181 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427988D+01 MO Center= 1.6D-01, 1.7D-01, 4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984761 2 N s Vector 2 Occ=2.000000D+00 E=-1.017795D+01 MO Center= -2.6D-01, -3.4D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.633770D-01 MO Center= -3.7D-03, -2.4D-02, 5.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528702 2 N s 11 0.194650 2 N s 10 -0.192790 2 N s 2 0.177861 1 C s 14 -0.167176 2 N pz 5 0.165939 1 C pz 1 -0.156710 1 C s 6 0.151318 1 C s Vector 4 Occ=2.000000D+00 E=-5.556344D-01 MO Center= -1.2D-01, -1.6D-01, -9.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433534 1 C s 15 -0.331290 2 N s 5 -0.299678 1 C pz 19 0.268861 3 H s 20 0.187215 3 H s 9 -0.160010 1 C pz Vector 5 Occ=2.000000D+00 E=-3.880107D-01 MO Center= 8.3D-02, 8.1D-02, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.439885 2 N s 13 0.277098 2 N py 6 -0.273050 1 C s 17 0.243781 2 N py 12 0.223115 2 N px 16 0.196166 2 N px 5 -0.189550 1 C pz 8 0.154819 1 C py Vector 6 Occ=2.000000D+00 E=-3.718992D-01 MO Center= -3.2D-02, -5.9D-02, 4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.302217 2 N px 3 0.277994 1 C px 16 0.270460 2 N px 7 0.242343 1 C px 13 -0.242506 2 N py 4 -0.223069 1 C py 17 -0.217024 2 N py 8 -0.194462 1 C py Vector 7 Occ=2.000000D+00 E=-3.471969D-01 MO Center= -4.7D-02, -8.2D-02, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.420164 2 N pz 18 0.360329 2 N pz 15 0.357779 2 N s 4 -0.249730 1 C py 3 -0.201744 1 C px 8 -0.178842 1 C py 6 0.167470 1 C s Vector 8 Occ=0.000000D+00 E=-6.317368D-02 MO Center= -1.2D-01, -1.6D-01, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.714822 1 C s 20 -0.647676 3 H s 17 0.330950 2 N py 13 0.263355 2 N py 16 0.263568 2 N px 8 -0.225906 1 C py 19 -0.211896 3 H s 12 0.209897 2 N px 18 -0.204114 2 N pz 4 -0.198771 1 C py Vector 9 Occ=0.000000D+00 E= 3.803669D-02 MO Center= -9.1D-02, -1.3D-01, -9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.539517 1 C px 16 -0.498755 2 N px 8 -0.432921 1 C py 17 0.400213 2 N py 12 -0.309514 2 N px 3 0.305114 1 C px 13 0.248362 2 N py 4 -0.244831 1 C py Vector 10 Occ=0.000000D+00 E= 1.571875D-01 MO Center= -2.7D-02, -3.9D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.607460 3 H s 6 -1.125608 1 C s 9 0.795816 1 C pz 8 -0.524422 1 C py 7 -0.413035 1 C px 18 -0.378729 2 N pz 5 0.338690 1 C pz 17 0.261082 2 N py 16 0.205799 2 N px 4 -0.188923 1 C py Vector 11 Occ=0.000000D+00 E= 3.454530D-01 MO Center= -2.7D-01, -3.5D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.567414 2 N s 6 -2.100813 1 C s 9 -1.906613 1 C pz 8 -0.916292 1 C py 18 -0.866161 2 N pz 7 -0.753879 1 C px 17 -0.524583 2 N py 16 -0.429399 2 N px 20 -0.328527 3 H s Vector 12 Occ=0.000000D+00 E= 6.958966D-01 MO Center= -2.8D-01, -3.6D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.830423 1 C px 3 0.818798 1 C px 8 0.666352 1 C py 4 -0.657023 1 C py Vector 13 Occ=0.000000D+00 E= 7.343995D-01 MO Center= -4.7D-01, -6.0D-01, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.879884 1 C pz 4 0.774063 1 C py 8 -0.747187 1 C py 3 0.618212 1 C px 7 -0.590966 1 C px 20 0.564510 3 H s 15 -0.349319 2 N s 5 -0.298390 1 C pz 17 0.216602 2 N py 6 0.210544 1 C s Vector 14 Occ=0.000000D+00 E= 8.470385D-01 MO Center= -3.0D-02, -4.1D-02, -1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.176142 3 H s 20 -0.694335 3 H s 9 0.424438 1 C pz 6 -0.312081 1 C s 14 -0.238984 2 N pz 5 -0.205060 1 C pz 13 0.186655 2 N py Vector 15 Occ=0.000000D+00 E= 8.890963D-01 MO Center= -2.7D-02, -5.1D-02, -1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.540458 1 C s 18 1.046948 2 N pz 5 1.030930 1 C pz 20 -0.982118 3 H s 15 -0.854042 2 N s 9 -0.634775 1 C pz 17 0.504237 2 N py 16 0.414839 2 N px 19 0.361705 3 H s 4 0.255399 1 C py Vector 16 Occ=0.000000D+00 E= 1.132968D+00 MO Center= 1.6D-01, 1.8D-01, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.938419 2 N px 12 -0.812883 2 N px 17 -0.753010 2 N py 13 0.652277 2 N py 7 -0.377312 1 C px 8 0.302764 1 C py Vector 17 Occ=0.000000D+00 E= 1.155225D+00 MO Center= 9.9D-02, 9.9D-02, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.157924 2 N pz 14 -0.974125 2 N pz 2 0.491536 1 C s 20 0.411809 3 H s 19 -0.317320 3 H s 5 -0.266707 1 C pz 8 0.260861 1 C py 15 -0.240138 2 N s 9 0.226992 1 C pz 7 0.211539 1 C px center of mass -------------- x = -0.06436612 y = -0.11569320 z = -0.04779857 moments of inertia (a.u.) ------------------ 34.830859644126 -4.901586694078 -8.772404101835 -4.901586694078 32.870038088322 -10.581159041368 -8.772404101835 -10.581159041368 9.998507084456 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.025719 0.421985 0.421985 -0.869689 1 0 1 0 -0.020721 0.771132 0.771132 -1.562985 1 0 0 1 -0.930691 0.589763 0.589763 -2.110216 2 2 0 0 -8.667983 -5.366611 -5.366611 2.065239 2 1 1 0 -0.146021 -1.348619 -1.348619 2.551217 2 1 0 1 -0.474684 -2.450930 -2.450930 4.427177 2 0 2 0 -8.719655 -5.945048 -5.945048 3.170441 2 0 1 1 -0.575385 -2.970108 -2.970108 5.364831 2 0 0 2 -7.117403 -12.944557 -12.944557 18.771710 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.491313 -0.637591 -0.883535 -0.012535 -0.017150 0.125613 2 N 0.296867 0.323223 0.877248 -0.016403 -0.019336 -0.090802 3 H 0.000121 -0.000002 -2.949739 0.028938 0.036486 -0.034811 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.863055 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 28.1 Time prior to 1st pass: 28.1 #quartets = 3.079D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5805001529 -1.19D+02 4.72D-02 7.34D-01 28.3 d= 0,ls=0.0,diis 2 -92.7093633782 -1.29D-01 9.35D-03 1.60D-02 28.3 d= 0,ls=0.0,diis 3 -92.7060072329 3.36D-03 6.27D-03 5.67D-02 28.3 d= 0,ls=0.0,diis 4 -92.7120895896 -6.08D-03 9.23D-04 3.48D-04 28.4 d= 0,ls=0.0,diis 5 -92.7121379811 -4.84D-05 2.39D-04 1.80D-05 28.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7121410437 -3.06D-06 8.94D-05 3.91D-06 28.4 d= 0,ls=0.0,diis 7 -92.7121416726 -6.29D-07 6.59D-06 4.86D-09 28.5 Total DFT energy = -92.712141672617 One electron energy = -175.778266493880 Coulomb energy = 69.770142886054 Exchange-Corr. energy = -12.625098237598 Nuclear repulsion energy = 25.921080172807 Numeric. integr. density = 14.000000279621 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.425663D+01 MO Center= 2.3D-01, 2.5D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984928 2 N s Vector 2 Occ=2.000000D+00 E=-1.015831D+01 MO Center= -3.6D-01, -4.6D-01, -2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984481 1 C s Vector 3 Occ=2.000000D+00 E=-1.023813D+00 MO Center= -8.2D-03, -3.6D-02, 9.0D-03, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.508280 2 N s 10 -0.200580 2 N s 11 0.196051 2 N s 2 0.182536 1 C s 4 0.176946 1 C py 1 -0.169378 1 C s 13 -0.151042 2 N py Vector 4 Occ=2.000000D+00 E=-4.941036D-01 MO Center= -9.3D-02, -1.3D-01, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.319482 1 C pz 6 -0.271077 1 C s 15 0.268541 2 N s 20 -0.256963 3 H s 19 -0.224223 3 H s 14 0.216202 2 N pz 9 0.188023 1 C pz 18 0.165001 2 N pz Vector 5 Occ=2.000000D+00 E=-4.068973D-01 MO Center= -2.3D-02, -5.5D-02, 4.0D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.312239 2 N px 3 0.283492 1 C px 16 0.266530 2 N px 13 -0.253910 2 N py 4 -0.230534 1 C py 17 -0.216740 2 N py 7 0.203809 1 C px 8 -0.165736 1 C py Vector 6 Occ=2.000000D+00 E=-3.936111D-01 MO Center= 1.1D-01, 1.1D-01, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.583638 2 N s 6 -0.449780 1 C s 13 0.257474 2 N py 17 0.215670 2 N py 12 0.209001 2 N px 16 0.174612 2 N px 2 -0.162767 1 C s Vector 7 Occ=2.000000D+00 E=-3.362409D-01 MO Center= -1.2D-01, -1.8D-01, 5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.467645 1 C s 14 0.317124 2 N pz 4 -0.298632 1 C py 18 0.292432 2 N pz 3 -0.243370 1 C px 15 0.185724 2 N s 20 0.179937 3 H s 13 0.178258 2 N py Vector 8 Occ=0.000000D+00 E=-1.138255D-01 MO Center= -6.5D-02, -9.0D-02, -9.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.783171 3 H s 6 -0.607475 1 C s 19 0.284541 3 H s 18 0.273827 2 N pz 14 0.240586 2 N pz 9 0.163173 1 C pz 17 -0.159452 2 N py Vector 9 Occ=0.000000D+00 E= 9.620831D-02 MO Center= -1.5D-01, -2.1D-01, -5.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.615981 1 C px 16 -0.548319 2 N px 8 -0.500909 1 C py 17 0.445888 2 N py 12 -0.301460 2 N px 3 0.296320 1 C px 13 0.245144 2 N py 4 -0.240964 1 C py Vector 10 Occ=0.000000D+00 E= 1.161304D-01 MO Center= -1.6D-01, -2.2D-01, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.910591 1 C pz 20 0.721782 3 H s 18 -0.606244 2 N pz 5 0.403967 1 C pz 6 -0.298965 1 C s 8 -0.299370 1 C py 14 -0.278532 2 N pz 7 -0.231214 1 C px 17 0.195327 2 N py 16 0.150695 2 N px Vector 11 Occ=0.000000D+00 E= 3.788897D-01 MO Center= -4.9D-01, -6.2D-01, -3.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.035154 2 N s 6 2.851938 1 C s 8 1.689391 1 C py 7 1.385761 1 C px 9 0.890862 1 C pz 17 0.706136 2 N py 16 0.579969 2 N px 20 -0.485558 3 H s 18 0.427803 2 N pz Vector 12 Occ=0.000000D+00 E= 6.899777D-01 MO Center= -3.6D-01, -4.7D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.805869 1 C px 7 -0.793577 1 C px 4 -0.655326 1 C py 8 0.645329 1 C py Vector 13 Occ=0.000000D+00 E= 7.234321D-01 MO Center= -3.7D-01, -4.7D-01, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.052767 1 C pz 20 0.979005 3 H s 5 -0.745145 1 C pz 19 -0.477432 3 H s 4 0.459911 1 C py 8 -0.414909 1 C py 3 0.363988 1 C px 7 -0.323261 1 C px 15 -0.234252 2 N s 17 0.179420 2 N py Vector 14 Occ=0.000000D+00 E= 8.604545D-01 MO Center= -1.1D-01, -1.4D-01, -8.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.625199 1 C s 20 -1.036084 3 H s 15 -0.948297 2 N s 19 0.885178 3 H s 17 0.691889 2 N py 16 0.567841 2 N px 4 0.530061 1 C py 3 0.433914 1 C px 18 0.387471 2 N pz 2 -0.249627 1 C s Vector 15 Occ=0.000000D+00 E= 8.927175D-01 MO Center= 1.0D-01, 1.1D-01, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.825456 1 C s 15 -1.705517 2 N s 17 1.012263 2 N py 16 0.833122 2 N px 18 0.741562 2 N pz 19 -0.737299 3 H s 5 0.648290 1 C pz 8 0.644158 1 C py 7 0.518539 1 C px 9 -0.393337 1 C pz Vector 16 Occ=0.000000D+00 E= 1.136111D+00 MO Center= 2.0D-01, 2.2D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.154272 2 N pz 14 -0.955777 2 N pz 9 -0.505922 1 C pz 17 -0.397641 2 N py 13 0.333082 2 N py 16 -0.307855 2 N px 12 0.258023 2 N px 8 0.251259 1 C py 7 0.197526 1 C px Vector 17 Occ=0.000000D+00 E= 1.150465D+00 MO Center= 2.2D-01, 2.4D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.978559 2 N px 12 -0.808640 2 N px 17 -0.795754 2 N py 13 0.657578 2 N py 7 -0.474464 1 C px 8 0.385828 1 C py center of mass -------------- x = -0.07554523 y = -0.14095881 z = -0.06160026 moments of inertia (a.u.) ------------------ 24.936516810885 -9.693506654361 -5.683122182939 -9.693506654361 21.087005896750 -6.771848378230 -5.683122182939 -6.771848378230 19.767493279319 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.021979 0.499418 0.499418 -1.020816 1 0 1 0 -0.012726 0.945872 0.945872 -1.904470 1 0 0 1 -0.865847 0.715055 0.715055 -2.295958 2 2 0 0 -9.025487 -6.540886 -6.540886 4.056284 2 1 1 0 -0.640912 -2.815582 -2.815582 4.990252 2 1 0 1 -0.567185 -1.735474 -1.735474 2.903764 2 0 2 0 -9.271858 -7.722052 -7.722052 6.172247 2 0 1 1 -0.694689 -2.098823 -2.098823 3.502956 2 0 0 2 -6.092184 -8.511881 -8.511881 10.931578 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.675894 -0.873737 -0.393779 0.306240 0.370874 0.346175 2 N 0.433472 0.476858 0.430930 -0.337406 -0.410194 -0.285899 3 H 0.000246 -0.000053 -2.949797 0.031166 0.039321 -0.060276 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.712142 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 28.7 Time prior to 1st pass: 28.7 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7405267119 -1.15D+02 2.18D-02 1.48D-01 28.8 d= 0,ls=0.0,diis 2 -92.7650304771 -2.45D-02 9.58D-03 2.18D-02 28.9 d= 0,ls=0.0,diis 3 -92.7646525028 3.78D-04 4.96D-03 2.84D-02 28.9 d= 0,ls=0.0,diis 4 -92.7677145487 -3.06D-03 2.01D-03 4.05D-03 28.9 d= 0,ls=0.0,diis 5 -92.7681869962 -4.72D-04 5.92D-04 6.59D-05 29.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7682041254 -1.71D-05 1.26D-04 2.77D-06 29.0 d= 0,ls=0.0,diis 7 -92.7682049933 -8.68D-07 2.63D-05 5.04D-08 29.0 d= 0,ls=0.0,diis 8 -92.7682049866 6.68D-09 1.21D-05 1.52D-07 29.1 d= 0,ls=0.0,diis 9 -92.7682050039 -1.73D-08 3.62D-06 7.14D-09 29.1 Total DFT energy = -92.768205003903 One electron energy = -169.506836776421 Coulomb energy = 66.493936728028 Exchange-Corr. energy = -12.425306056370 Nuclear repulsion energy = 22.670001100860 Numeric. integr. density = 14.000001062391 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431153D+01 MO Center= 3.0D-01, 3.4D-01, -3.7D-04, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984663 2 N s Vector 2 Occ=2.000000D+00 E=-1.019450D+01 MO Center= -4.5D-01, -5.8D-01, 6.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984632 1 C s Vector 3 Occ=2.000000D+00 E=-9.787334D-01 MO Center= 1.2D-02, -1.8D-02, -3.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557048 2 N s 10 -0.194175 2 N s 11 0.190479 2 N s 2 0.165782 1 C s 4 0.161122 1 C py Vector 4 Occ=2.000000D+00 E=-4.592674D-01 MO Center= 1.0D-01, 9.8D-02, -4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.312745 3 H s 14 -0.283257 2 N pz 18 -0.269722 2 N pz 15 0.225257 2 N s 6 -0.206493 1 C s 19 0.201027 3 H s 5 -0.192667 1 C pz Vector 5 Occ=2.000000D+00 E=-4.358676D-01 MO Center= 8.7D-02, 7.3D-02, -9.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.655948 2 N s 6 -0.492562 1 C s 13 0.186790 2 N py 12 0.156103 2 N px 2 -0.150406 1 C s Vector 6 Occ=2.000000D+00 E=-3.724748D-01 MO Center= 2.1D-02, -8.8D-03, 2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.316309 2 N px 16 0.309865 2 N px 13 -0.260594 2 N py 17 -0.255286 2 N py 3 0.248641 1 C px 7 0.209540 1 C px 4 -0.204845 1 C py 8 -0.172632 1 C py Vector 7 Occ=2.000000D+00 E=-3.123838D-01 MO Center= -3.7D-01, -4.8D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.673104 1 C s 4 -0.300859 1 C py 3 -0.246115 1 C px 17 0.242679 2 N py 13 0.240353 2 N py 16 0.201940 2 N px 12 0.199721 2 N px Vector 8 Occ=0.000000D+00 E=-1.291296D-01 MO Center= -1.7D-02, -3.1D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.795375 3 H s 18 0.329853 2 N pz 19 0.304469 3 H s 14 0.267124 2 N pz 9 0.246743 1 C pz 15 -0.242594 2 N s 6 -0.238341 1 C s 5 0.219350 1 C pz Vector 9 Occ=0.000000D+00 E= 9.378120D-03 MO Center= -2.0D-01, -2.8D-01, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.688551 1 C pz 18 -0.569660 2 N pz 5 0.427081 1 C pz 14 -0.359529 2 N pz Vector 10 Occ=0.000000D+00 E= 2.428472D-02 MO Center= -1.9D-01, -2.7D-01, 4.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.509432 1 C px 16 -0.440426 2 N px 8 -0.419701 1 C py 17 0.362849 2 N py 3 0.336507 1 C px 12 -0.290839 2 N px 4 -0.277235 1 C py 13 0.239610 2 N py Vector 11 Occ=0.000000D+00 E= 3.918695D-01 MO Center= -4.9D-01, -6.3D-01, 1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.312787 2 N s 6 2.155371 1 C s 8 1.616109 1 C py 7 1.329510 1 C px 17 0.899272 2 N py 16 0.738499 2 N px 20 -0.328324 3 H s 13 0.160602 2 N py Vector 12 Occ=0.000000D+00 E= 7.119151D-01 MO Center= -4.8D-01, -6.2D-01, 6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.823349 1 C px 3 0.805240 1 C px 8 0.678324 1 C py 4 -0.663405 1 C py Vector 13 Occ=0.000000D+00 E= 7.277419D-01 MO Center= -3.0D-01, -3.9D-01, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.993806 1 C pz 20 0.964225 3 H s 5 -0.826358 1 C pz 19 -0.596138 3 H s 4 0.283952 1 C py 8 -0.234628 1 C py 17 0.221329 2 N py 3 0.219182 1 C px 16 0.183166 2 N px 7 -0.175556 1 C px Vector 14 Occ=0.000000D+00 E= 7.669152D-01 MO Center= -3.3D-01, -4.2D-01, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.674638 1 C pz 5 -0.615945 1 C pz 4 -0.601939 1 C py 6 -0.547654 1 C s 19 0.526852 3 H s 17 -0.523452 2 N py 15 0.519923 2 N s 3 -0.506911 1 C px 16 -0.435117 2 N px 20 -0.392783 3 H s Vector 15 Occ=0.000000D+00 E= 8.812663D-01 MO Center= -2.1D-01, -2.8D-01, -7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.907919 3 H s 19 0.891519 3 H s 4 0.596324 1 C py 6 0.576437 1 C s 3 0.487084 1 C px 18 -0.406114 2 N pz 8 -0.303879 1 C py 17 0.276700 2 N py 7 -0.246828 1 C px 5 -0.235399 1 C pz Vector 16 Occ=0.000000D+00 E= 1.097831D+00 MO Center= 5.7D-02, 3.6D-02, -5.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.060914 1 C s 18 -0.779858 2 N pz 14 0.698034 2 N pz 6 -0.645445 1 C s 17 0.446440 2 N py 16 0.353879 2 N px 9 0.255591 1 C pz 13 -0.245996 2 N py 12 -0.190203 2 N px 19 -0.161412 3 H s Vector 17 Occ=0.000000D+00 E= 1.104607D+00 MO Center= 3.1D-01, 3.4D-01, -3.1D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.916557 2 N px 12 -0.800020 2 N px 17 -0.755115 2 N py 13 0.659105 2 N py 7 -0.370396 1 C px 8 0.305154 1 C py center of mass -------------- x = -0.08067432 y = -0.16114042 z = -0.05793747 moments of inertia (a.u.) ------------------ 28.447023103746 -16.115335923849 1.343381236245 -16.115335923849 22.099535125148 1.822328052919 1.343381236245 1.822328052919 32.853062294186 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.022688 0.556460 0.556460 -1.090233 1 0 1 0 0.045369 1.111324 1.111324 -2.177280 1 0 0 1 -0.822687 0.711603 0.711603 -2.245892 2 2 0 0 -9.880530 -8.297156 -8.297156 6.713781 2 1 1 0 -1.046100 -4.639387 -4.639387 8.232674 2 1 0 1 0.075917 0.342530 0.342530 -0.609142 2 0 2 0 -10.295574 -10.222888 -10.222888 10.150203 2 0 1 1 0.075756 0.430370 0.430370 -0.784985 2 0 0 2 -5.817475 -7.301586 -7.301586 8.785696 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.854808 -1.104597 0.118057 0.026308 0.031556 0.017365 2 N 0.576889 0.635766 -0.000615 -0.021886 -0.027731 0.053799 3 H 0.000394 -0.000062 -2.949927 -0.004422 -0.003825 -0.071163 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.768205 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 29.3 Time prior to 1st pass: 29.3 #quartets = 3.001D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7085195978 -1.11D+02 3.67D-03 1.69D-03 29.6 d= 0,ls=0.0,diis 2 -92.7090819144 -5.62D-04 1.91D-03 1.04D-03 29.6 d= 0,ls=0.0,diis 3 -92.7087691771 3.13D-04 1.47D-03 3.70D-03 29.6 d= 0,ls=0.0,diis 4 -92.7092033175 -4.34D-04 3.09D-04 5.87D-05 29.6 d= 0,ls=0.0,diis 5 -92.7092133831 -1.01D-05 6.24D-05 1.78D-06 29.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7092137875 -4.04D-07 1.31D-05 2.55D-08 29.7 d= 0,ls=0.0,diis 7 -92.7092137972 -9.73D-09 2.92D-06 9.17D-10 29.7 Total DFT energy = -92.709213797237 One electron energy = -161.140408186896 Coulomb energy = 62.239884015694 Exchange-Corr. energy = -12.217059455618 Nuclear repulsion energy = 18.408369829583 Numeric. integr. density = 13.999999715875 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.433986D+01 MO Center= 3.8D-01, 4.2D-01, -2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984319 2 N s Vector 2 Occ=2.000000D+00 E=-1.027306D+01 MO Center= -5.4D-01, -6.9D-01, 3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985022 1 C s Vector 3 Occ=2.000000D+00 E=-8.440645D-01 MO Center= 9.0D-02, 7.2D-02, -1.6D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606158 2 N s 6 0.211879 1 C s 10 -0.200656 2 N s 11 0.191678 2 N s Vector 4 Occ=2.000000D+00 E=-5.129944D-01 MO Center= -1.2D-01, -1.8D-01, -3.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.657451 1 C s 15 -0.489774 2 N s 2 0.221458 1 C s 1 -0.197011 1 C s Vector 5 Occ=2.000000D+00 E=-3.943085D-01 MO Center= 5.1D-02, 3.4D-02, -5.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.338453 3 H s 14 0.308739 2 N pz 15 0.301038 2 N s 18 0.296089 2 N pz 19 -0.215138 3 H s 6 -0.195428 1 C s Vector 6 Occ=2.000000D+00 E=-3.108631D-01 MO Center= -1.4D-01, -2.1D-01, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405029 1 C s 17 0.292536 2 N py 13 0.281083 2 N py 4 -0.244334 1 C py 16 0.243228 2 N px 12 0.233416 2 N px 3 -0.199751 1 C px 5 0.197064 1 C pz 15 0.197278 2 N s 9 0.169569 1 C pz Vector 7 Occ=2.000000D+00 E=-3.070555D-01 MO Center= 3.0D-02, -4.0D-03, -1.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.334437 2 N px 12 0.306952 2 N px 17 -0.279136 2 N py 13 -0.256194 2 N py 7 0.252530 1 C px 3 0.237494 1 C px 8 -0.210820 1 C py 4 -0.198278 1 C py Vector 8 Occ=0.000000D+00 E=-1.195516D-01 MO Center= -4.1D-01, -5.3D-01, -2.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.541394 1 C pz 5 0.453606 1 C pz 20 0.417733 3 H s 15 -0.218059 2 N s 19 0.177289 3 H s 8 0.162021 1 C py Vector 9 Occ=0.000000D+00 E=-7.886615D-02 MO Center= -2.0D-01, -2.8D-01, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.403879 1 C px 3 0.350097 1 C px 16 -0.350356 2 N px 8 -0.337138 1 C py 4 -0.292243 1 C py 17 0.292455 2 N py 12 -0.282724 2 N px 13 0.236001 2 N py Vector 10 Occ=0.000000D+00 E=-2.637203D-02 MO Center= 1.1D-01, 1.1D-01, -8.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.777009 3 H s 18 0.582063 2 N pz 14 0.403241 2 N pz 15 -0.369209 2 N s 19 0.196513 3 H s 9 -0.192883 1 C pz 17 0.186316 2 N py 16 0.168031 2 N px Vector 11 Occ=0.000000D+00 E= 1.653017D-01 MO Center= -1.8D-01, -2.6D-01, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.794835 2 N s 6 0.731163 1 C s 8 0.681300 1 C py 7 0.561673 1 C px 17 0.553003 2 N py 16 0.454093 2 N px 18 -0.350299 2 N pz 9 -0.327844 1 C pz 4 0.322766 1 C py 13 0.276123 2 N py Vector 12 Occ=0.000000D+00 E= 6.920183D-01 MO Center= -7.1D-01, -9.1D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.059802 1 C py 7 0.884222 1 C px 4 -0.764818 1 C py 3 -0.641557 1 C px 15 -0.622856 2 N s 6 0.374288 1 C s 17 0.279027 2 N py 16 0.228371 2 N px 18 -0.211578 2 N pz Vector 13 Occ=0.000000D+00 E= 7.022784D-01 MO Center= -5.5D-01, -7.1D-01, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.800156 1 C px 7 -0.803828 1 C px 4 -0.667931 1 C py 8 0.670999 1 C py Vector 14 Occ=0.000000D+00 E= 7.119956D-01 MO Center= -6.0D-01, -7.7D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.142916 1 C pz 5 -1.032739 1 C pz 15 0.353979 2 N s 8 -0.259307 1 C py 17 -0.198155 2 N py 6 -0.196284 1 C s 7 -0.191899 1 C px 16 -0.166606 2 N px Vector 15 Occ=0.000000D+00 E= 8.175714D-01 MO Center= 3.8D-03, -1.1D-03, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.243485 3 H s 19 -1.097082 3 H s 15 -0.360291 2 N s 18 0.338784 2 N pz 2 -0.308788 1 C s 14 -0.270544 2 N pz 13 -0.236837 2 N py 17 0.234542 2 N py 6 0.230829 1 C s 9 0.208292 1 C pz Vector 16 Occ=0.000000D+00 E= 1.078504D+00 MO Center= 3.7D-01, 4.1D-01, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.831855 2 N px 12 0.793794 2 N px 17 0.694389 2 N py 13 -0.662618 2 N py 7 0.264357 1 C px 8 -0.220673 1 C py Vector 17 Occ=0.000000D+00 E= 1.134420D+00 MO Center= -1.8D-01, -2.6D-01, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.658788 1 C s 2 -1.292396 1 C s 20 -0.651127 3 H s 17 0.598780 2 N py 19 0.540635 3 H s 16 0.498826 2 N px 9 -0.371291 1 C pz 13 -0.309828 2 N py 8 0.292773 1 C py 15 -0.274315 2 N s center of mass -------------- x = -0.08057398 y = -0.17169913 z = -0.04971712 moments of inertia (a.u.) ------------------ 44.902131004709 -23.600159068574 12.265308185851 -23.600159068574 35.677750645645 15.111393028945 12.265308185851 15.111393028945 48.097785625675 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.157935 0.465607 0.465607 -1.089149 1 0 1 0 -0.175449 1.072371 1.072371 -2.320191 1 0 0 1 -0.534691 0.799746 0.799746 -2.134184 2 2 0 0 -10.082223 -9.943733 -9.943733 9.805243 2 1 1 0 -0.685924 -6.335986 -6.335986 11.986048 2 1 0 1 0.580597 3.329542 3.329542 -6.078487 2 0 2 0 -10.337554 -12.532639 -12.532639 14.727725 2 0 1 1 0.668408 4.053998 4.053998 -7.439588 2 0 0 2 -6.869207 -9.669830 -9.669830 12.470453 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.017485 -1.311846 0.640347 -0.106700 -0.129602 0.069126 2 N 0.716498 0.793013 -0.432341 0.125933 0.150707 0.006026 3 H 0.000280 -0.000201 -2.949874 -0.019232 -0.021106 -0.075152 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.709214 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 29.9 Time prior to 1st pass: 29.9 #quartets = 2.996D+03 #integrals = 2.257D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7002136557 -1.11D+02 8.72D-03 1.04D-02 30.2 d= 0,ls=0.0,diis 2 -92.7015130156 -1.30D-03 6.11D-03 1.56D-02 30.2 d= 0,ls=0.0,diis 3 -92.6996163472 1.90D-03 4.31D-03 3.04D-02 30.3 d= 0,ls=0.0,diis 4 -92.7033478280 -3.73D-03 8.50D-04 3.77D-04 30.3 d= 0,ls=0.0,diis 5 -92.7034162818 -6.85D-05 2.21D-04 1.54D-05 30.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7034199822 -3.70D-06 5.01D-05 2.04D-07 30.3 d= 0,ls=0.0,diis 7 -92.7034200899 -1.08D-07 2.13D-05 3.16D-08 30.4 d= 0,ls=0.0,diis 8 -92.7034200168 7.31D-08 1.77D-05 6.33D-07 30.4 d= 0,ls=0.0,diis 9 -92.7034200948 -7.80D-08 1.60D-06 1.89D-09 30.4 Total DFT energy = -92.703420094818 One electron energy = -160.063585770883 Coulomb energy = 61.744599692052 Exchange-Corr. energy = -12.221570929222 Nuclear repulsion energy = 17.837136913236 Numeric. integr. density = 13.999999573888 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432568D+01 MO Center= 3.5D-01, 3.8D-01, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984304 2 N s Vector 2 Occ=2.000000D+00 E=-1.028403D+01 MO Center= -4.5D-01, -5.9D-01, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985051 1 C s Vector 3 Occ=2.000000D+00 E=-8.156137D-01 MO Center= 1.2D-01, 1.1D-01, -3.3D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.632627 2 N s 10 -0.207855 2 N s 6 0.201681 1 C s 11 0.198622 2 N s Vector 4 Occ=2.000000D+00 E=-5.454451D-01 MO Center= -1.3D-01, -1.9D-01, 7.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632700 1 C s 15 -0.338096 2 N s 2 0.224688 1 C s 14 0.205591 2 N pz 1 -0.198382 1 C s 18 0.160565 2 N pz Vector 5 Occ=2.000000D+00 E=-3.820698D-01 MO Center= -2.3D-02, -6.3D-02, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.357262 2 N s 6 0.351396 1 C s 14 -0.303975 2 N pz 18 -0.279947 2 N pz 20 0.276606 3 H s 19 0.200257 3 H s 4 -0.157816 1 C py Vector 6 Occ=2.000000D+00 E=-3.007160D-01 MO Center= 3.0D-02, -1.3D-02, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.309017 1 C pz 17 0.308065 2 N py 6 0.301779 1 C s 13 0.284038 2 N py 9 0.270996 1 C pz 16 0.260847 2 N px 12 0.240343 2 N px 15 0.226124 2 N s Vector 7 Occ=2.000000D+00 E=-2.882311D-01 MO Center= 4.2D-02, 6.6D-03, -1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.337709 2 N px 12 0.300513 2 N px 17 -0.287648 2 N py 7 0.257969 1 C px 13 -0.255966 2 N py 3 0.238704 1 C px 8 -0.219724 1 C py 4 -0.203314 1 C py Vector 8 Occ=0.000000D+00 E=-1.287635D-01 MO Center= -3.4D-01, -4.6D-01, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.415165 1 C pz 5 0.348523 1 C pz 8 0.302465 1 C py 4 0.277301 1 C py 7 0.267428 1 C px 20 0.257021 3 H s 3 0.244421 1 C px 15 -0.239771 2 N s Vector 9 Occ=0.000000D+00 E=-9.262302D-02 MO Center= -1.5D-01, -2.2D-01, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.386720 1 C px 3 0.346346 1 C px 16 -0.340312 2 N px 8 -0.329392 1 C py 4 -0.295002 1 C py 17 0.289862 2 N py 12 -0.276058 2 N px 13 0.235134 2 N py Vector 10 Occ=0.000000D+00 E= 3.777749D-02 MO Center= 9.5D-03, -2.0D-03, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.006386 3 H s 15 -0.731927 2 N s 18 0.426233 2 N pz 17 0.343579 2 N py 16 0.302709 2 N px 9 -0.260101 1 C pz 14 0.248927 2 N pz 13 0.199199 2 N py 12 0.175546 2 N px 19 0.169139 3 H s Vector 11 Occ=0.000000D+00 E= 1.243048D-01 MO Center= -7.5D-02, -1.3D-01, 5.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.644598 2 N pz 6 -0.540764 1 C s 8 -0.468798 1 C py 9 0.459483 1 C pz 15 0.406518 2 N s 20 0.394150 3 H s 7 -0.388451 1 C px 14 0.362622 2 N pz 17 -0.323499 2 N py 5 0.269543 1 C pz Vector 12 Occ=0.000000D+00 E= 6.881859D-01 MO Center= -4.5D-01, -5.8D-01, 4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.937096 1 C pz 5 0.897029 1 C pz 19 -0.357747 3 H s 4 0.330998 1 C py 3 0.303106 1 C px 8 -0.258958 1 C py 20 0.249428 3 H s 7 -0.242692 1 C px 15 -0.220732 2 N s Vector 13 Occ=0.000000D+00 E= 7.007296D-01 MO Center= -4.6D-01, -6.0D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.791826 1 C px 7 -0.789923 1 C px 4 -0.674460 1 C py 8 0.672847 1 C py Vector 14 Occ=0.000000D+00 E= 7.016513D-01 MO Center= -6.2D-01, -7.9D-01, 8.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.947162 1 C py 7 0.790845 1 C px 4 -0.696188 1 C py 9 -0.674561 1 C pz 15 -0.635414 2 N s 3 -0.583642 1 C px 5 0.396515 1 C pz 18 -0.324055 2 N pz 6 0.314976 1 C s 17 0.287186 2 N py Vector 15 Occ=0.000000D+00 E= 8.428773D-01 MO Center= -3.5D-02, -5.4D-02, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.157061 3 H s 19 1.072780 3 H s 9 -0.411800 1 C pz 2 0.361805 1 C s 5 0.324753 1 C pz 15 0.262841 2 N s 14 0.256137 2 N pz 6 -0.247505 1 C s 13 0.215387 2 N py 18 -0.209280 2 N pz Vector 16 Occ=0.000000D+00 E= 1.079420D+00 MO Center= 3.4D-01, 3.7D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.809254 2 N px 12 0.788443 2 N px 17 0.689283 2 N py 13 -0.671557 2 N py 7 0.247123 1 C px 8 -0.210488 1 C py Vector 17 Occ=0.000000D+00 E= 1.135246D+00 MO Center= -1.9D-02, -6.1D-02, -1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.469762 1 C s 2 -1.135696 1 C s 17 0.699574 2 N py 16 0.588576 2 N px 20 -0.553642 3 H s 19 0.502533 3 H s 9 -0.469570 1 C pz 13 -0.448479 2 N py 12 -0.380841 2 N px 18 -0.308602 2 N pz center of mass -------------- x = -0.03290500 y = -0.12100073 z = 0.00782455 moments of inertia (a.u.) ------------------ 56.870866036774 -17.955813991217 19.722431721015 -17.955813991217 49.949250138789 24.128678247681 19.722431721015 24.128678247681 36.578120995321 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.243870 0.100744 0.100744 -0.445357 1 0 1 0 -0.270980 0.682206 0.682206 -1.635393 1 0 0 1 -0.553166 0.401670 0.401670 -1.356506 2 2 0 0 -9.707322 -8.567696 -8.567696 7.428071 2 1 1 0 -0.274130 -4.652537 -4.652537 9.030944 2 1 0 1 0.742786 5.303418 5.303418 -9.864051 2 0 2 0 -9.797634 -10.434753 -10.434753 11.071873 2 0 1 1 0.856749 6.466320 6.466320 -12.075892 2 0 0 2 -7.282042 -14.579655 -14.579655 21.877267 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.849897 -1.113289 1.201862 -0.091700 -0.111134 0.125310 2 N 0.664844 0.720654 -0.802539 0.110083 0.130820 -0.056891 3 H 0.000121 -0.000237 -2.949907 -0.018383 -0.019686 -0.068419 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.703420 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 30.6 Time prior to 1st pass: 30.6 #quartets = 2.999D+03 #integrals = 2.256D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8102157578 -1.13D+02 1.08D-02 2.03D-02 31.0 d= 0,ls=0.0,diis 2 -92.8157065235 -5.49D-03 4.78D-03 4.37D-03 31.0 d= 0,ls=0.0,diis 3 -92.8135890102 2.12D-03 3.64D-03 2.34D-02 31.1 d= 0,ls=0.0,diis 4 -92.8162518992 -2.66D-03 5.57D-04 1.90D-04 31.1 d= 0,ls=0.0,diis 5 -92.8162819614 -3.01D-05 9.62D-05 3.75D-06 31.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8162826321 -6.71D-07 2.36D-05 1.72D-07 31.2 d= 0,ls=0.0,diis 7 -92.8162826751 -4.29D-08 6.93D-06 4.83D-09 31.2 Total DFT energy = -92.816282675069 One electron energy = -165.705264414787 Coulomb energy = 64.594743719796 Exchange-Corr. energy = -12.355626949640 Nuclear repulsion energy = 20.649864969561 Numeric. integr. density = 14.000000781565 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431118D+01 MO Center= 2.1D-01, 2.0D-01, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984474 2 N s Vector 2 Occ=2.000000D+00 E=-1.023256D+01 MO Center= -2.4D-01, -3.4D-01, 7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984836 1 C s Vector 3 Occ=2.000000D+00 E=-8.801325D-01 MO Center= 4.7D-02, 1.1D-02, -2.1D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613073 2 N s 10 -0.206340 2 N s 11 0.198650 2 N s 6 0.158508 1 C s Vector 4 Occ=2.000000D+00 E=-5.864661D-01 MO Center= 7.5D-02, 5.3D-02, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.355530 1 C s 14 0.331679 2 N pz 15 -0.272291 2 N s 18 0.262029 2 N pz 19 -0.219663 3 H s 20 -0.168451 3 H s 2 0.166676 1 C s Vector 5 Occ=2.000000D+00 E=-3.636798D-01 MO Center= -1.2D-01, -1.9D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.538164 1 C s 15 -0.388410 2 N s 14 -0.189043 2 N pz 18 -0.185533 2 N pz 4 -0.177951 1 C py 17 -0.172570 2 N py 13 -0.168186 2 N py 16 -0.157775 2 N px 3 -0.155066 1 C px 12 -0.153994 2 N px Vector 6 Occ=2.000000D+00 E=-3.251288D-01 MO Center= 6.4D-02, 2.5D-02, -6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.340054 2 N px 12 0.310664 2 N px 17 -0.300786 2 N py 13 -0.274790 2 N py 3 0.217879 1 C px 7 0.203693 1 C px 4 -0.192718 1 C py 8 -0.180170 1 C py Vector 7 Occ=2.000000D+00 E=-3.131007D-01 MO Center= 2.1D-02, -3.8D-02, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.504642 1 C s 5 0.349034 1 C pz 17 0.290951 2 N py 13 0.259296 2 N py 16 0.254800 2 N px 12 0.226905 2 N px 9 0.225005 1 C pz Vector 8 Occ=0.000000D+00 E=-7.362307D-02 MO Center= -1.0D-01, -1.7D-01, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.433012 3 H s 15 0.409150 2 N s 8 -0.361940 1 C py 4 -0.326017 1 C py 7 -0.326569 1 C px 3 -0.292072 1 C px 9 -0.232107 1 C pz 17 0.213070 2 N py 16 0.185598 2 N px 19 -0.169822 3 H s Vector 9 Occ=0.000000D+00 E=-3.112120D-02 MO Center= -1.0D-01, -1.7D-01, 3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.444383 1 C px 8 -0.393069 1 C py 16 -0.362571 2 N px 3 0.346871 1 C px 17 0.320703 2 N py 4 -0.306817 1 C py 12 -0.257293 2 N px 13 0.227582 2 N py Vector 10 Occ=0.000000D+00 E= 6.601138D-02 MO Center= -4.2D-02, -6.2D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.129656 3 H s 15 -0.879673 2 N s 18 0.476650 2 N pz 9 -0.320590 1 C pz 17 0.288402 2 N py 16 0.268290 2 N px 14 0.248972 2 N pz 5 -0.219449 1 C pz 13 0.159939 2 N py Vector 11 Occ=0.000000D+00 E= 3.169059D-01 MO Center= -1.4D-01, -2.1D-01, 3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.308158 1 C s 15 -1.208276 2 N s 9 -1.199149 1 C pz 18 -1.065602 2 N pz 8 0.591860 1 C py 20 -0.530206 3 H s 7 0.490335 1 C px 17 0.356616 2 N py 14 -0.345089 2 N pz 16 0.285951 2 N px Vector 12 Occ=0.000000D+00 E= 6.819875D-01 MO Center= -2.7D-01, -3.6D-01, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.111051 1 C pz 5 -0.940610 1 C pz 15 0.599968 2 N s 19 0.532344 3 H s 20 -0.450112 3 H s 6 -0.385866 1 C s 2 0.171078 1 C s Vector 13 Occ=0.000000D+00 E= 7.246998D-01 MO Center= -2.8D-01, -3.9D-01, 8.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.841228 1 C py 4 0.788005 1 C py 7 -0.740101 1 C px 3 0.695560 1 C px 15 0.320478 2 N s 6 -0.175481 1 C s Vector 14 Occ=0.000000D+00 E= 7.267219D-01 MO Center= -2.5D-01, -3.6D-01, 7.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.799236 1 C px 3 0.783177 1 C px 8 0.706936 1 C py 4 -0.692732 1 C py Vector 15 Occ=0.000000D+00 E= 8.633041D-01 MO Center= -9.0D-03, -3.2D-02, -8.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.057509 3 H s 20 -1.026807 3 H s 9 -0.542094 1 C pz 5 0.479144 1 C pz 14 0.350849 2 N pz 2 0.272337 1 C s 6 -0.160569 1 C s Vector 16 Occ=0.000000D+00 E= 1.084818D+00 MO Center= 2.1D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.835115 2 N px 12 0.780804 2 N px 17 0.738682 2 N py 13 -0.690641 2 N py 7 0.280271 1 C px 8 -0.247907 1 C py Vector 17 Occ=0.000000D+00 E= 1.090813D+00 MO Center= 1.5D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.252741 1 C s 17 0.807895 2 N py 2 -0.731240 1 C s 16 0.700920 2 N px 13 -0.639750 2 N py 12 -0.559679 2 N px 18 -0.494556 2 N pz 9 -0.487058 1 C pz 20 -0.374716 3 H s 15 -0.367121 2 N s center of mass -------------- x = 0.00489734 y = -0.08933054 z = 0.07456712 moments of inertia (a.u.) ------------------ 49.073756490051 -5.615772049949 12.280204141117 -5.615772049949 46.876689909492 15.205056854922 12.280204141117 15.205056854922 11.452060471292 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.148508 -0.107005 -0.107005 0.065503 1 0 1 0 -0.138284 0.534453 0.534453 -1.207191 1 0 0 1 -0.946464 -0.245677 -0.245677 -0.455110 2 2 0 0 -9.164344 -5.739088 -5.739088 2.313832 2 1 1 0 -0.129021 -1.465384 -1.465384 2.801746 2 1 0 1 0.566207 3.350387 3.350387 -6.134567 2 0 2 0 -9.207653 -6.363742 -6.363742 3.519832 2 0 1 1 0.666397 4.178965 4.178965 -7.691533 2 0 0 2 -7.093679 -16.304773 -16.304773 25.515867 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.450612 -0.645853 1.402663 -0.064334 -0.077946 0.166670 2 N 0.395605 0.381178 -0.845866 0.078925 0.092300 -0.098217 3 H -0.000061 -0.000316 -2.950025 -0.014591 -0.014354 -0.068453 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.816283 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 31.4 Time prior to 1st pass: 31.4 #quartets = 2.990D+03 #integrals = 2.243D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7402403949 -1.12D+02 6.05D-03 6.97D-03 31.7 d= 0,ls=0.0,diis 2 -92.7407209302 -4.81D-04 4.98D-03 1.09D-02 31.8 d= 0,ls=0.0,diis 3 -92.7393656385 1.36D-03 3.46D-03 2.15D-02 31.8 d= 0,ls=0.0,diis 4 -92.7419272296 -2.56D-03 4.61D-04 2.12D-04 31.8 d= 0,ls=0.0,diis 5 -92.7419580100 -3.08D-05 5.83D-05 2.27D-06 31.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7419584022 -3.92D-07 1.19D-05 3.96D-08 31.9 d= 0,ls=0.0,diis 7 -92.7419584131 -1.10D-08 8.10D-06 4.24D-09 32.0 Total DFT energy = -92.741958413149 One electron energy = -162.491685893183 Coulomb energy = 62.988027526687 Exchange-Corr. energy = -12.304608753630 Nuclear repulsion energy = 19.066308706977 Numeric. integr. density = 13.999999116719 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430420D+01 MO Center= 1.2D-01, 8.3D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984243 2 N s Vector 2 Occ=2.000000D+00 E=-1.027186D+01 MO Center= -9.7D-02, -1.9D-01, 9.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985011 1 C s Vector 3 Occ=2.000000D+00 E=-8.329480D-01 MO Center= 5.3D-02, 1.3D-02, -5.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.630774 2 N s 10 -0.216704 2 N s 11 0.213857 2 N s 19 0.164526 3 H s 6 0.151536 1 C s Vector 4 Occ=2.000000D+00 E=-6.112622D-01 MO Center= 1.8D-02, -3.7D-02, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.456529 1 C s 14 0.311548 2 N pz 18 0.243018 2 N pz 19 -0.203736 3 H s 2 0.198875 1 C s 1 -0.168830 1 C s Vector 5 Occ=2.000000D+00 E=-3.685200D-01 MO Center= -9.0D-02, -1.7D-01, 7.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.641004 1 C s 15 -0.347708 2 N s 5 0.271378 1 C pz 14 -0.245107 2 N pz 18 -0.237005 2 N pz 9 0.173598 1 C pz 2 0.166269 1 C s 1 -0.156668 1 C s Vector 6 Occ=2.000000D+00 E=-2.927340D-01 MO Center= 1.2D-01, 5.9D-02, -5.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.337427 2 N px 17 0.328808 2 N py 12 0.295887 2 N px 13 0.288114 2 N py 7 0.184337 1 C px 3 0.174884 1 C px 8 0.174335 1 C py 4 0.163697 1 C py 5 0.161701 1 C pz Vector 7 Occ=2.000000D+00 E=-2.918961D-01 MO Center= 5.5D-02, -2.8D-03, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.340145 2 N py 16 0.330271 2 N px 13 -0.298148 2 N py 12 0.289493 2 N px 8 -0.207704 1 C py 4 -0.204340 1 C py 7 0.201678 1 C px 3 0.198410 1 C px Vector 8 Occ=0.000000D+00 E=-8.248741D-02 MO Center= -1.1D-02, -8.9D-02, 5.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.391577 1 C px 8 0.377372 1 C py 3 0.343910 1 C px 4 0.332647 1 C py 16 -0.275047 2 N px 17 -0.268279 2 N py 12 -0.214983 2 N px 13 -0.208422 2 N py 15 -0.209040 2 N s Vector 9 Occ=0.000000D+00 E=-7.500439D-02 MO Center= -2.8D-02, -1.1D-01, 4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.392347 1 C py 7 0.380803 1 C px 4 -0.338855 1 C py 3 0.328887 1 C px 17 0.310664 2 N py 16 -0.301536 2 N px 13 0.237438 2 N py 12 -0.230462 2 N px Vector 10 Occ=0.000000D+00 E= 5.841332D-02 MO Center= -5.2D-02, -8.5D-02, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.192421 2 N s 20 -1.021648 3 H s 9 0.494682 1 C pz 5 0.380052 1 C pz 6 -0.250958 1 C s 19 -0.187435 3 H s 16 -0.176623 2 N px 17 -0.166114 2 N py Vector 11 Occ=0.000000D+00 E= 2.180745D-01 MO Center= -3.7D-02, -7.4D-02, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.268568 3 H s 18 1.046439 2 N pz 9 0.776397 1 C pz 6 -0.662935 1 C s 14 0.414898 2 N pz 5 0.311203 1 C pz 8 -0.164715 1 C py Vector 12 Occ=0.000000D+00 E= 6.849194D-01 MO Center= -1.4D-01, -2.4D-01, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.461369 1 C pz 5 -0.944058 1 C pz 18 0.634907 2 N pz 15 0.631432 2 N s 6 -0.492798 1 C s 19 0.362935 3 H s Vector 13 Occ=0.000000D+00 E= 7.148764D-01 MO Center= -1.3D-01, -2.2D-01, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.759464 1 C px 3 0.742036 1 C px 8 -0.744321 1 C py 4 0.722994 1 C py 9 0.190340 1 C pz 15 0.183218 2 N s 18 0.159375 2 N pz Vector 14 Occ=0.000000D+00 E= 7.169312D-01 MO Center= -1.0D-01, -1.9D-01, 9.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.751820 1 C py 4 -0.747909 1 C py 7 -0.729700 1 C px 3 0.725906 1 C px Vector 15 Occ=0.000000D+00 E= 9.325790D-01 MO Center= 3.2D-02, 1.6D-02, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.215309 3 H s 20 -0.851202 3 H s 14 0.472169 2 N pz 5 0.268708 1 C pz 2 0.207966 1 C s 6 -0.208120 1 C s 9 -0.208745 1 C pz Vector 16 Occ=0.000000D+00 E= 1.081076D+00 MO Center= 1.2D-01, 8.1D-02, -5.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.767744 2 N py 13 -0.746855 2 N py 16 -0.745525 2 N px 12 0.725230 2 N px 8 -0.233913 1 C py 7 0.227128 1 C px Vector 17 Occ=0.000000D+00 E= 1.082937D+00 MO Center= 1.3D-01, 8.9D-02, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.762325 2 N px 17 -0.745974 2 N py 12 0.716972 2 N px 13 0.698488 2 N py 6 -0.532669 1 C s 2 0.382585 1 C s 9 0.213350 1 C pz 7 0.200604 1 C px 8 0.186742 1 C py 18 0.150839 2 N pz center of mass -------------- x = 0.04087965 y = -0.07717405 z = 0.13762879 moments of inertia (a.u.) ------------------ 66.129135885634 -1.387552370060 7.700992228389 -1.387552370060 65.536626199620 9.911805878381 7.700992228389 9.911805878381 2.851171606137 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.135378 -0.343507 -0.343507 0.551635 1 0 1 0 -0.103386 0.469620 0.469620 -1.042626 1 0 0 1 -0.740972 -0.568911 -0.568911 0.396850 2 2 0 0 -9.131293 -4.859222 -4.859222 0.587150 2 1 1 0 0.013997 -0.318558 -0.318558 0.651112 2 1 0 1 0.142015 1.957918 1.957918 -3.773822 2 0 2 0 -9.115627 -5.028473 -5.028473 0.941318 2 0 1 1 0.134787 2.616770 2.616770 -5.098753 2 0 0 2 -6.868277 -21.821841 -21.821841 36.775405 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.182475 -0.357630 1.820132 -0.032594 -0.040666 0.238625 2 N 0.235241 0.157626 -1.081965 0.027481 0.036421 -0.257612 3 H -0.000204 -0.000229 -2.950184 0.005113 0.004245 0.018987 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.741958 string: sum0,sum0_old= 1.3821046635741829 2.1980928760436629 1 T 0.10000000000000002 1 @zts 3 0.196829 1.224076 -92.9066825 -92.7092138 -92.8817133 -92.7034201 -92.7884946 string: Path Energy # 3 string: 1 -92.906682492969779 string: 2 -92.782273076308670 string: 3 -92.863055462544196 string: 4 -92.712141672617236 string: 5 -92.768205003902949 string: 6 -92.709213797236941 string: 7 -92.703420094818256 string: 8 -92.816282675069459 string: 9 -92.741958413149149 string: 10 -92.881713271394148 string: iteration # 4 string: = 0.14242614444710883 string: = 0.23864321568983499 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 32.2 Time prior to 1st pass: 32.2 #quartets = 2.999D+03 #integrals = 2.256D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8330251719 -1.14D+02 1.18D-02 4.62D-02 32.8 d= 0,ls=0.0,diis 2 -92.8381836604 -5.16D-03 8.53D-03 1.71D-02 32.8 d= 0,ls=0.0,diis 3 -92.8302912979 7.89D-03 6.29D-03 8.71D-02 32.8 d= 0,ls=0.0,diis 4 -92.8400939468 -9.80D-03 6.03D-04 3.51D-04 32.9 d= 0,ls=0.0,diis 5 -92.8401403603 -4.64D-05 7.68D-05 3.84D-06 32.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8401409155 -5.55D-07 1.53D-05 2.99D-07 32.9 d= 0,ls=0.0,diis 7 -92.8401409519 -3.65D-08 2.22D-06 4.86D-10 33.0 Total DFT energy = -92.840140951944 One electron energy = -166.938695908592 Coulomb energy = 65.182486341326 Exchange-Corr. energy = -12.419227287641 Nuclear repulsion energy = 21.335295902962 Numeric. integr. density = 13.999999493554 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432386D+01 MO Center= 9.7D-02, 1.1D-01, 6.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.021097D+01 MO Center= -1.7D-01, -2.3D-01, -6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984824 1 C s Vector 3 Occ=2.000000D+00 E=-8.762547D-01 MO Center= 4.7D-03, -7.0D-03, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.571474 2 N s 6 0.239522 1 C s 10 -0.191748 2 N s 11 0.190982 2 N s 2 0.162350 1 C s 14 -0.150054 2 N pz Vector 4 Occ=2.000000D+00 E=-6.286967D-01 MO Center= -7.4D-02, -9.8D-02, -1.0D+00, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.403822 1 C s 15 -0.313926 2 N s 19 0.290598 3 H s 5 -0.286761 1 C pz 2 0.161898 1 C s Vector 5 Occ=2.000000D+00 E=-3.880954D-01 MO Center= 1.0D-01, 1.1D-01, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.548089 2 N s 14 0.328200 2 N pz 18 0.272956 2 N pz 5 -0.269916 1 C pz 6 -0.254673 1 C s 13 0.155872 2 N py Vector 6 Occ=2.000000D+00 E=-3.299827D-01 MO Center= -2.6D-02, -4.6D-02, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.300430 2 N px 16 0.291403 2 N px 7 0.276176 1 C px 3 0.267047 1 C px 13 -0.236056 2 N py 17 -0.228964 2 N py 8 -0.216999 1 C py 4 -0.209826 1 C py Vector 7 Occ=2.000000D+00 E=-3.285186D-01 MO Center= -1.2D-01, -1.6D-01, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275105 1 C py 4 0.268971 1 C py 14 -0.253601 2 N pz 18 -0.230094 2 N pz 13 0.226155 2 N py 17 0.220915 2 N py 7 0.215977 1 C px 3 0.211662 1 C px 12 0.176194 2 N px 16 0.172216 2 N px Vector 8 Occ=0.000000D+00 E=-7.146381D-02 MO Center= -1.2D-01, -1.7D-01, -1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.526901 1 C s 20 -0.403746 3 H s 17 0.393760 2 N py 8 -0.323178 1 C py 13 0.317439 2 N py 16 0.308858 2 N px 4 -0.273556 1 C py 7 -0.254792 1 C px 12 0.249193 2 N px 3 -0.214962 1 C px Vector 9 Occ=0.000000D+00 E=-3.539506D-02 MO Center= -5.7D-02, -8.4D-02, -5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.454249 1 C px 16 -0.428441 2 N px 8 -0.356916 1 C py 17 0.336638 2 N py 3 0.323050 1 C px 12 -0.313787 2 N px 4 -0.253830 1 C py 13 0.246551 2 N py Vector 10 Occ=0.000000D+00 E= 1.495988D-01 MO Center= 4.2D-02, 5.2D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.860188 3 H s 6 1.777352 1 C s 9 -0.483557 1 C pz 8 0.449009 1 C py 18 0.414008 2 N pz 15 -0.353020 2 N s 7 0.349933 1 C px 14 0.217301 2 N pz 5 -0.169026 1 C pz 4 0.153641 1 C py Vector 11 Occ=0.000000D+00 E= 3.010187D-01 MO Center= -9.3D-03, -2.0D-02, -4.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.979782 1 C pz 15 -1.676509 2 N s 20 1.530527 3 H s 18 0.968837 2 N pz 6 0.584443 1 C s 17 0.325700 2 N py 5 0.321847 1 C pz 16 0.261652 2 N px 14 0.255470 2 N pz 8 0.252562 1 C py Vector 12 Occ=0.000000D+00 E= 6.960118D-01 MO Center= -2.5D-01, -3.3D-01, -7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967982 1 C pz 4 -0.713172 1 C py 8 0.681960 1 C py 3 -0.563421 1 C px 7 0.541570 1 C px 15 -0.533825 2 N s 5 -0.516672 1 C pz 19 0.236044 3 H s 20 0.203976 3 H s 14 -0.188394 2 N pz Vector 13 Occ=0.000000D+00 E= 7.027859D-01 MO Center= -1.9D-01, -2.4D-01, -6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.839642 1 C px 3 0.828488 1 C px 8 0.659730 1 C py 4 -0.650966 1 C py Vector 14 Occ=0.000000D+00 E= 7.483098D-01 MO Center= -3.4D-01, -4.5D-01, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.020270 1 C pz 20 0.946051 3 H s 15 -0.874598 2 N s 5 -0.639746 1 C pz 8 -0.515359 1 C py 19 0.482848 3 H s 4 0.411599 1 C py 7 -0.392962 1 C px 18 0.322935 2 N pz 3 0.319614 1 C px Vector 15 Occ=0.000000D+00 E= 9.003006D-01 MO Center= -7.4D-02, -1.0D-01, -8.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.998461 3 H s 2 0.647683 1 C s 5 0.644721 1 C pz 20 -0.629552 3 H s 6 -0.464328 1 C s 13 0.249126 2 N py 18 0.198152 2 N pz 12 0.196054 2 N px Vector 16 Occ=0.000000D+00 E= 1.105914D+00 MO Center= 1.0D-01, 1.1D-01, 6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.888964 2 N px 12 0.816165 2 N px 17 0.698484 2 N py 13 -0.641284 2 N py 7 0.289520 1 C px 8 -0.227484 1 C py Vector 17 Occ=0.000000D+00 E= 1.124391D+00 MO Center= 2.2D-01, 2.7D-01, 8.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.056302 2 N pz 6 1.021270 1 C s 14 -0.675455 2 N pz 17 0.662896 2 N py 13 -0.533076 2 N py 16 0.527115 2 N px 12 -0.422855 2 N px 20 -0.411282 3 H s 15 -0.329492 2 N s 19 0.291870 3 H s center of mass -------------- x = -0.05135267 y = -0.08801165 z = 0.04097227 moments of inertia (a.u.) ------------------ 49.505027000174 -2.125490183308 -7.856667296362 -2.125490183308 48.589254772212 -9.645747625396 -7.856667296362 -9.645747625396 4.348992359727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016756 0.355273 0.355273 -0.693790 1 0 1 0 0.028495 0.608725 0.608725 -1.188955 1 0 0 1 -0.950793 -0.019401 -0.019401 -0.911992 2 2 0 0 -8.796324 -4.845096 -4.845096 0.893868 2 1 1 0 -0.005769 -0.564748 -0.564748 1.123727 2 1 0 1 -0.162162 -2.030811 -2.030811 3.899460 2 0 2 0 -8.797628 -5.109185 -5.109185 1.420742 2 0 1 1 -0.195590 -2.484695 -2.484695 4.773800 2 0 0 2 -7.405156 -17.589248 -17.589248 27.773340 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.330674 -0.434595 -1.140501 -0.052603 -0.064797 -0.285287 2 N 0.184312 0.202662 1.268698 0.054235 0.067418 0.213084 3 H 0.000067 -0.000015 -2.949869 -0.001632 -0.002621 0.072203 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.840141 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 33.2 Time prior to 1st pass: 33.2 #quartets = 3.076D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8343879661 -1.17D+02 1.17D-02 4.44D-02 33.6 d= 0,ls=0.0,diis 2 -92.8424874283 -8.10D-03 4.25D-03 4.26D-03 33.7 d= 0,ls=0.0,diis 3 -92.8412042462 1.28D-03 2.99D-03 1.68D-02 33.7 d= 0,ls=0.0,diis 4 -92.8429940156 -1.79D-03 5.86D-04 2.72D-04 33.7 d= 0,ls=0.0,diis 5 -92.8430294377 -3.54D-05 1.00D-04 7.37D-06 33.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8430305144 -1.08D-06 1.15D-05 5.23D-08 33.8 d= 0,ls=0.0,diis 7 -92.8430305236 -9.18D-09 2.48D-06 7.77D-10 33.8 Total DFT energy = -92.843030523591 One electron energy = -173.060766548598 Coulomb energy = 68.354731797390 Exchange-Corr. energy = -12.562213534480 Nuclear repulsion energy = 24.425217762097 Numeric. integr. density = 13.999999773086 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427390D+01 MO Center= 1.8D-01, 2.0D-01, 4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984801 2 N s Vector 2 Occ=2.000000D+00 E=-1.017366D+01 MO Center= -2.8D-01, -3.6D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984596 1 C s Vector 3 Occ=2.000000D+00 E=-9.772465D-01 MO Center= 5.8D-04, -2.1D-02, 4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.520198 2 N s 11 0.195334 2 N s 10 -0.193810 2 N s 2 0.179638 1 C s 1 -0.159348 1 C s 14 -0.159921 2 N pz 5 0.157949 1 C pz Vector 4 Occ=2.000000D+00 E=-5.397196D-01 MO Center= -1.2D-01, -1.7D-01, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.430212 1 C s 15 -0.344342 2 N s 5 -0.301721 1 C pz 19 0.261278 3 H s 20 0.201084 3 H s 9 -0.165276 1 C pz Vector 5 Occ=2.000000D+00 E=-3.909400D-01 MO Center= 6.9D-02, 6.2D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.431636 2 N s 6 -0.306090 1 C s 13 0.279053 2 N py 17 0.245342 2 N py 12 0.222385 2 N px 16 0.195365 2 N px 5 -0.176558 1 C pz 8 0.155133 1 C py Vector 6 Occ=2.000000D+00 E=-3.792799D-01 MO Center= -2.6D-02, -5.5D-02, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.305214 2 N px 3 0.280578 1 C px 16 0.270028 2 N px 13 -0.242944 2 N py 7 0.235843 1 C px 4 -0.223335 1 C py 17 -0.214937 2 N py 8 -0.187727 1 C py Vector 7 Occ=2.000000D+00 E=-3.460160D-01 MO Center= -1.8D-02, -4.8D-02, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.418513 2 N pz 15 0.361776 2 N s 18 0.361510 2 N pz 4 -0.253521 1 C py 6 0.207520 1 C s 3 -0.203276 1 C px 8 -0.160809 1 C py Vector 8 Occ=0.000000D+00 E=-7.046397D-02 MO Center= -1.0D-01, -1.4D-01, -5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.719130 1 C s 20 -0.684023 3 H s 17 0.301661 2 N py 13 0.243037 2 N py 16 0.237560 2 N px 18 -0.233312 2 N pz 19 -0.226860 3 H s 8 -0.196290 1 C py 12 0.191514 2 N px 4 -0.180350 1 C py Vector 9 Occ=0.000000D+00 E= 5.039163D-02 MO Center= -9.8D-02, -1.4D-01, -9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.558129 1 C px 16 -0.512001 2 N px 8 -0.444259 1 C py 17 0.407542 2 N py 12 -0.309382 2 N px 3 0.304017 1 C px 13 0.246262 2 N py 4 -0.241991 1 C py Vector 10 Occ=0.000000D+00 E= 1.515484D-01 MO Center= -5.0D-02, -7.2D-02, -9.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.465747 3 H s 6 -0.930376 1 C s 9 0.855171 1 C pz 8 -0.498688 1 C py 18 -0.408153 2 N pz 7 -0.387575 1 C px 5 0.359907 1 C pz 17 0.276399 2 N py 16 0.215536 2 N px 4 -0.188466 1 C py Vector 11 Occ=0.000000D+00 E= 3.485417D-01 MO Center= -3.3D-01, -4.2D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.657483 2 N s 6 -2.312168 1 C s 9 -1.720916 1 C pz 8 -1.095748 1 C py 7 -0.891051 1 C px 18 -0.793836 2 N pz 17 -0.563539 2 N py 16 -0.457264 2 N px Vector 12 Occ=0.000000D+00 E= 6.943858D-01 MO Center= -3.0D-01, -3.9D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.828343 1 C px 3 0.820166 1 C px 8 0.659345 1 C py 4 -0.652836 1 C py Vector 13 Occ=0.000000D+00 E= 7.365279D-01 MO Center= -4.9D-01, -6.3D-01, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931054 1 C pz 4 0.745469 1 C py 8 -0.717054 1 C py 20 0.623315 3 H s 3 0.588892 1 C px 7 -0.560559 1 C px 5 -0.409436 1 C pz 15 -0.307376 2 N s 17 0.211557 2 N py 2 -0.191824 1 C s Vector 14 Occ=0.000000D+00 E= 8.514886D-01 MO Center= 4.9D-02, 5.9D-02, -1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.210811 3 H s 20 -1.149208 3 H s 6 0.505256 1 C s 18 0.298461 2 N pz 5 0.285175 1 C pz 15 -0.266660 2 N s 14 -0.209276 2 N pz Vector 15 Occ=0.000000D+00 E= 8.965432D-01 MO Center= -1.5D-02, -4.1D-02, 1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.769794 1 C s 15 -1.100381 2 N s 18 1.058049 2 N pz 5 0.929157 1 C pz 17 0.704546 2 N py 16 0.572399 2 N px 9 -0.566915 1 C pz 20 -0.455769 3 H s 4 0.340464 1 C py 8 0.304693 1 C py Vector 16 Occ=0.000000D+00 E= 1.136837D+00 MO Center= 1.8D-01, 2.0D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.951359 2 N px 12 -0.815610 2 N px 17 -0.757263 2 N py 13 0.649210 2 N py 7 -0.398207 1 C px 8 0.316965 1 C py Vector 17 Occ=0.000000D+00 E= 1.147000D+00 MO Center= 6.7D-02, 5.8D-02, 3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.156487 2 N pz 14 -0.894520 2 N pz 2 0.648149 1 C s 20 0.392613 3 H s 8 0.314472 1 C py 19 -0.307108 3 H s 6 -0.269764 1 C s 7 0.250501 1 C px 15 -0.202039 2 N s 13 0.183719 2 N py center of mass -------------- x = -0.05762067 y = -0.11242117 z = -0.05977423 moments of inertia (a.u.) ------------------ 32.502415086395 -5.947985299921 -8.730497327840 -5.947985299921 30.006248065669 -10.621657078995 -8.730497327840 -10.621657078995 12.156453739670 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033524 0.372541 0.372541 -0.778606 1 0 1 0 -0.029578 0.744640 0.744640 -1.518859 1 0 0 1 -0.910779 0.680574 0.680574 -2.271926 2 2 0 0 -8.710499 -5.585117 -5.585117 2.459735 2 1 1 0 -0.220550 -1.640916 -1.640916 3.061283 2 1 0 1 -0.543083 -2.477060 -2.477060 4.411037 2 0 2 0 -8.794599 -6.314114 -6.314114 3.833629 2 0 1 1 -0.666595 -3.033843 -3.033843 5.401090 2 0 0 2 -6.964427 -11.958434 -11.958434 16.952442 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.525268 -0.689653 -0.806462 0.024389 0.027821 0.204777 2 N 0.338969 0.374147 0.788115 -0.057155 -0.069620 -0.158718 3 H 0.000217 0.000028 -2.949961 0.032767 0.041799 -0.046058 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.843031 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 34.0 Time prior to 1st pass: 34.0 #quartets = 3.078D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7520046644 -1.17D+02 1.42D-02 5.46D-02 34.4 d= 0,ls=0.0,diis 2 -92.7586899191 -6.69D-03 6.38D-03 1.06D-02 34.4 d= 0,ls=0.0,diis 3 -92.7588850686 -1.95D-04 3.08D-03 9.85D-03 34.4 d= 0,ls=0.0,diis 4 -92.7597697581 -8.85D-04 1.36D-03 2.03D-03 34.5 d= 0,ls=0.0,diis 5 -92.7600061709 -2.36D-04 3.00D-04 2.09D-05 34.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7600110484 -4.88D-06 4.42D-05 7.00D-07 34.5 d= 0,ls=0.0,diis 7 -92.7600111978 -1.49D-07 7.69D-06 7.68D-09 34.6 Total DFT energy = -92.760011197789 One electron energy = -173.136506758977 Coulomb energy = 68.382666608570 Exchange-Corr. energy = -12.535709758589 Nuclear repulsion energy = 24.529538711206 Numeric. integr. density = 13.999999052422 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427954D+01 MO Center= 2.6D-01, 2.9D-01, 2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984835 2 N s Vector 2 Occ=2.000000D+00 E=-1.017330D+01 MO Center= -3.8D-01, -5.0D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984550 1 C s Vector 3 Occ=2.000000D+00 E=-1.005445D+00 MO Center= 2.5D-03, -2.4D-02, 2.7D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523194 2 N s 10 -0.195834 2 N s 11 0.194545 2 N s 2 0.177697 1 C s 4 0.171484 1 C py 1 -0.158125 1 C s Vector 4 Occ=2.000000D+00 E=-4.840403D-01 MO Center= -9.3D-02, -1.3D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.334702 2 N s 6 -0.303994 1 C s 5 0.294198 1 C pz 20 -0.267440 3 H s 19 -0.224729 3 H s 14 0.217258 2 N pz 9 0.189183 1 C pz 18 0.172348 2 N pz Vector 5 Occ=2.000000D+00 E=-4.074436D-01 MO Center= 1.8D-01, 1.9D-01, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595493 2 N s 6 -0.435342 1 C s 13 0.269677 2 N py 12 0.216736 2 N px 17 0.217368 2 N py 16 0.174154 2 N px 2 -0.164511 1 C s Vector 6 Occ=2.000000D+00 E=-3.911740D-01 MO Center= -8.6D-03, -3.9D-02, 4.1D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313433 2 N px 16 0.282781 2 N px 3 0.272427 1 C px 13 -0.252487 2 N py 17 -0.227796 2 N py 4 -0.219455 1 C py 7 0.212363 1 C px 8 -0.171070 1 C py Vector 7 Occ=2.000000D+00 E=-3.301733D-01 MO Center= -2.0D-01, -2.8D-01, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.526734 1 C s 4 -0.305093 1 C py 14 0.294311 2 N pz 18 0.288773 2 N pz 3 -0.246082 1 C px 13 0.176696 2 N py 20 0.155424 3 H s 17 0.154339 2 N py Vector 8 Occ=0.000000D+00 E=-1.203052D-01 MO Center= -3.0D-02, -4.9D-02, -9.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.760836 3 H s 6 -0.536677 1 C s 18 0.320483 2 N pz 19 0.285132 3 H s 14 0.273877 2 N pz 9 0.151043 1 C pz 17 -0.151573 2 N py Vector 9 Occ=0.000000D+00 E= 6.424668D-02 MO Center= -1.5D-01, -2.2D-01, -5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.568851 1 C px 16 -0.506500 2 N px 8 -0.458241 1 C py 17 0.408014 2 N py 3 0.313849 1 C px 12 -0.301993 2 N px 4 -0.252822 1 C py 13 0.243272 2 N py Vector 10 Occ=0.000000D+00 E= 7.976412D-02 MO Center= -1.8D-01, -2.4D-01, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.845456 1 C pz 20 0.655867 3 H s 18 -0.549364 2 N pz 5 0.424415 1 C pz 14 -0.277497 2 N pz 6 -0.271872 1 C s 8 -0.252797 1 C py 7 -0.191853 1 C px Vector 11 Occ=0.000000D+00 E= 3.830046D-01 MO Center= -5.0D-01, -6.5D-01, -3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.756417 2 N s 6 2.615264 1 C s 8 1.674683 1 C py 7 1.359370 1 C px 17 0.783500 2 N py 9 0.740306 1 C pz 16 0.636429 2 N px 20 -0.498353 3 H s 18 0.378459 2 N pz Vector 12 Occ=0.000000D+00 E= 6.979702D-01 MO Center= -4.0D-01, -5.2D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.817634 1 C px 3 0.811890 1 C px 8 0.658648 1 C py 4 -0.654022 1 C py Vector 13 Occ=0.000000D+00 E= 7.262496D-01 MO Center= -3.5D-01, -4.6D-01, -3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.072487 1 C pz 20 1.024681 3 H s 5 -0.775593 1 C pz 19 -0.529435 3 H s 4 0.410652 1 C py 8 -0.392590 1 C py 3 0.319988 1 C px 7 -0.301298 1 C px 15 -0.159255 2 N s 17 0.158621 2 N py Vector 14 Occ=0.000000D+00 E= 8.645568D-01 MO Center= -1.3D-01, -1.8D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.691973 1 C s 15 -1.029959 2 N s 17 0.850204 2 N py 20 -0.807269 3 H s 16 0.690834 2 N px 4 0.681780 1 C py 19 0.605739 3 H s 3 0.553942 1 C px 18 0.426624 2 N pz 5 0.339331 1 C pz Vector 15 Occ=0.000000D+00 E= 8.848960D-01 MO Center= -2.4D-02, -4.5D-02, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.140228 2 N s 6 -1.009139 1 C s 19 0.954210 3 H s 17 -0.714338 2 N py 5 -0.618047 1 C pz 16 -0.583206 2 N px 20 -0.578318 3 H s 18 -0.557114 2 N pz 8 -0.549752 1 C py 9 0.452949 1 C pz Vector 16 Occ=0.000000D+00 E= 1.115172D+00 MO Center= 2.6D-01, 2.9D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.055357 2 N pz 14 -0.921657 2 N pz 17 -0.495657 2 N py 9 -0.484047 1 C pz 16 -0.384564 2 N px 13 0.372504 2 N py 12 0.287222 2 N px 2 -0.197137 1 C s 8 0.164502 1 C py Vector 17 Occ=0.000000D+00 E= 1.131523D+00 MO Center= 2.5D-01, 2.8D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.957979 2 N px 12 -0.809584 2 N px 17 -0.771704 2 N py 13 0.652164 2 N py 7 -0.426683 1 C px 8 0.343716 1 C py center of mass -------------- x = -0.06912082 y = -0.13601949 z = -0.06875583 moments of inertia (a.u.) ------------------ 26.745853435862 -11.609657669406 -5.746567009561 -11.609657669406 21.885921434715 -6.918125244650 -5.746567009561 -6.918125244650 23.724601940884 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.001685 0.467920 0.467920 -0.934155 1 0 1 0 0.016503 0.927195 0.927195 -1.837888 1 0 0 1 -0.832579 0.780045 0.780045 -2.392670 2 2 0 0 -9.282767 -7.031549 -7.031549 4.780330 2 1 1 0 -0.709455 -3.320427 -3.320427 5.931398 2 1 0 1 -0.529257 -1.733070 -1.733070 2.936883 2 0 2 0 -9.574108 -8.484827 -8.484827 7.395547 2 0 1 1 -0.658501 -2.121840 -2.121840 3.585179 2 0 0 2 -6.145196 -8.376477 -8.376477 10.607759 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.722240 -0.941610 -0.367991 0.141475 0.172401 0.186241 2 N 0.485584 0.544553 0.395047 -0.167674 -0.205971 -0.125743 3 H 0.000198 -0.000097 -2.950054 0.026199 0.033570 -0.060498 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.760011 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 34.7 Time prior to 1st pass: 34.7 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7699065112 -1.15D+02 2.92D-03 2.29D-03 34.9 d= 0,ls=0.0,diis 2 -92.7703806318 -4.74D-04 1.04D-03 2.16D-04 35.0 d= 0,ls=0.0,diis 3 -92.7703818622 -1.23D-06 5.13D-04 2.58D-04 35.0 d= 0,ls=0.0,diis 4 -92.7704117787 -2.99D-05 2.11D-04 4.91D-05 35.0 d= 0,ls=0.0,diis 5 -92.7704172390 -5.46D-06 7.05D-05 1.24D-06 35.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7704175168 -2.78D-07 1.46D-05 4.00D-08 35.1 d= 0,ls=0.0,diis 7 -92.7704175292 -1.24D-08 2.52D-06 4.71D-10 35.1 Total DFT energy = -92.770417529164 One electron energy = -169.101303497980 Coulomb energy = 66.283281098866 Exchange-Corr. energy = -12.414248168545 Nuclear repulsion energy = 22.461853038495 Numeric. integr. density = 13.999999757199 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431421D+01 MO Center= 3.1D-01, 3.4D-01, -1.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984649 2 N s Vector 2 Occ=2.000000D+00 E=-1.019817D+01 MO Center= -4.5D-01, -5.9D-01, 6.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984656 1 C s Vector 3 Occ=2.000000D+00 E=-9.736947D-01 MO Center= 1.4D-02, -1.7D-02, -4.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.559205 2 N s 10 -0.193974 2 N s 11 0.189929 2 N s 2 0.164301 1 C s 4 0.158988 1 C py Vector 4 Occ=2.000000D+00 E=-4.603545D-01 MO Center= 1.2D-01, 1.2D-01, -4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.299167 3 H s 15 0.297560 2 N s 6 -0.271454 1 C s 14 -0.270998 2 N pz 18 -0.258234 2 N pz 19 0.190390 3 H s 5 -0.170459 1 C pz 13 0.163935 2 N py Vector 5 Occ=2.000000D+00 E=-4.362698D-01 MO Center= 5.7D-02, 3.8D-02, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.623817 2 N s 6 -0.469683 1 C s 13 0.168162 2 N py 14 0.154094 2 N pz Vector 6 Occ=2.000000D+00 E=-3.697299D-01 MO Center= 2.2D-02, -7.7D-03, 1.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.317564 2 N px 16 0.313342 2 N px 13 -0.258776 2 N py 17 -0.255336 2 N py 3 0.248182 1 C px 7 0.212103 1 C px 4 -0.202239 1 C py 8 -0.172839 1 C py Vector 7 Occ=2.000000D+00 E=-3.122188D-01 MO Center= -3.6D-01, -4.8D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.667372 1 C s 4 -0.300791 1 C py 17 0.248966 2 N py 13 0.245498 2 N py 3 -0.243260 1 C px 16 0.204698 2 N px 12 0.201566 2 N px Vector 8 Occ=0.000000D+00 E=-1.259337D-01 MO Center= -2.2D-02, -3.8D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.799615 3 H s 18 0.327837 2 N pz 19 0.303300 3 H s 14 0.262542 2 N pz 9 0.259018 1 C pz 15 -0.255355 2 N s 5 0.227606 1 C pz 6 -0.221673 1 C s Vector 9 Occ=0.000000D+00 E= 3.960926D-03 MO Center= -2.0D-01, -2.8D-01, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.674183 1 C pz 18 -0.567550 2 N pz 5 0.424062 1 C pz 14 -0.363323 2 N pz Vector 10 Occ=0.000000D+00 E= 1.868808D-02 MO Center= -2.0D-01, -2.8D-01, 4.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.505375 1 C px 16 -0.436242 2 N px 8 -0.411820 1 C py 17 0.355485 2 N py 3 0.339712 1 C px 12 -0.291618 2 N px 4 -0.276824 1 C py 13 0.237633 2 N py Vector 11 Occ=0.000000D+00 E= 3.874823D-01 MO Center= -4.7D-01, -6.2D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.244667 2 N s 6 2.090259 1 C s 8 1.587299 1 C py 7 1.290894 1 C px 17 0.902795 2 N py 16 0.732861 2 N px 20 -0.309476 3 H s 13 0.170313 2 N py 18 -0.156056 2 N pz Vector 12 Occ=0.000000D+00 E= 7.123342D-01 MO Center= -4.9D-01, -6.3D-01, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.827930 1 C px 3 0.809025 1 C px 8 0.674664 1 C py 4 -0.659258 1 C py Vector 13 Occ=0.000000D+00 E= 7.280546D-01 MO Center= -3.1D-01, -4.0D-01, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982376 1 C pz 20 0.960573 3 H s 5 -0.819936 1 C pz 19 -0.596295 3 H s 4 0.301509 1 C py 8 -0.255339 1 C py 3 0.230934 1 C px 17 0.219502 2 N py 7 -0.190386 1 C px 16 0.179661 2 N px Vector 14 Occ=0.000000D+00 E= 7.589797D-01 MO Center= -3.5D-01, -4.6D-01, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.677916 1 C pz 4 0.620552 1 C py 5 0.616955 1 C pz 3 0.516781 1 C px 19 -0.486995 3 H s 17 0.469387 2 N py 6 0.448912 1 C s 15 -0.413130 2 N s 16 0.386098 2 N px 20 0.366437 3 H s Vector 15 Occ=0.000000D+00 E= 8.741596D-01 MO Center= -2.0D-01, -2.7D-01, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.913254 3 H s 19 0.901978 3 H s 4 0.573067 1 C py 3 0.462418 1 C px 6 0.454490 1 C s 18 -0.423744 2 N pz 8 -0.328738 1 C py 7 -0.263997 1 C px 5 -0.253466 1 C pz 14 0.247685 2 N pz Vector 16 Occ=0.000000D+00 E= 1.098233D+00 MO Center= 8.7D-03, -2.3D-02, -5.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.110726 1 C s 6 -0.778768 1 C s 18 -0.766790 2 N pz 14 0.691631 2 N pz 17 0.357566 2 N py 16 0.277572 2 N px 9 0.257683 1 C pz 19 -0.197264 3 H s 13 -0.190469 2 N py 20 0.184999 3 H s Vector 17 Occ=0.000000D+00 E= 1.102342D+00 MO Center= 3.1D-01, 3.4D-01, -1.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.916166 2 N px 12 -0.803521 2 N px 17 -0.746564 2 N py 13 0.654772 2 N py 7 -0.364724 1 C px 8 0.297207 1 C py center of mass -------------- x = -0.08154289 y = -0.16424228 z = -0.06927787 moments of inertia (a.u.) ------------------ 29.072879492406 -16.426108624285 1.770455676900 -16.426108624285 22.216304867891 2.368436187400 1.770455676900 2.368436187400 33.563457424162 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.017490 0.559751 0.559751 -1.102012 1 0 1 0 0.039363 1.129300 1.129300 -2.219238 1 0 0 1 -0.810310 0.794415 0.794415 -2.399141 2 2 0 0 -9.898322 -8.332165 -8.332165 6.766008 2 1 1 0 -1.046930 -4.720144 -4.720144 8.393357 2 1 0 1 0.110474 0.459909 0.459909 -0.809344 2 0 2 0 -10.338083 -10.403384 -10.403384 10.468686 2 0 1 1 0.118045 0.574158 0.574158 -1.030271 2 0 0 2 -5.844498 -7.329285 -7.329285 8.814072 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.858626 -1.122277 0.130730 0.010719 0.012809 0.015628 2 N 0.578492 0.644942 -0.033330 -0.004817 -0.007150 0.056050 3 H 0.000301 -0.000167 -2.950212 -0.005902 -0.005660 -0.071678 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.770418 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 35.3 Time prior to 1st pass: 35.3 #quartets = 3.001D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7175139774 -1.11D+02 2.13D-03 9.80D-04 35.6 d= 0,ls=0.0,diis 2 -92.7175837489 -6.98D-05 1.51D-03 1.12D-03 35.7 d= 0,ls=0.0,diis 3 -92.7175114055 7.23D-05 1.06D-03 1.67D-03 35.7 d= 0,ls=0.0,diis 4 -92.7177061390 -1.95D-04 2.48D-04 4.35D-05 35.7 d= 0,ls=0.0,diis 5 -92.7177137450 -7.61D-06 3.66D-05 3.88D-07 35.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7177138561 -1.11D-07 1.12D-05 1.44D-08 35.8 d= 0,ls=0.0,diis 7 -92.7177138615 -5.37D-09 2.49D-06 6.32D-10 35.8 Total DFT energy = -92.717713861480 One electron energy = -161.570651754332 Coulomb energy = 62.457014524716 Exchange-Corr. energy = -12.227912360849 Nuclear repulsion energy = 18.623835728984 Numeric. integr. density = 13.999999603673 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.433835D+01 MO Center= 3.7D-01, 4.1D-01, -2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984342 2 N s Vector 2 Occ=2.000000D+00 E=-1.026982D+01 MO Center= -5.3D-01, -6.9D-01, 3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985008 1 C s Vector 3 Occ=2.000000D+00 E=-8.507376D-01 MO Center= 8.0D-02, 6.1D-02, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603466 2 N s 6 0.207730 1 C s 10 -0.199983 2 N s 11 0.190657 2 N s Vector 4 Occ=2.000000D+00 E=-5.116412D-01 MO Center= -1.0D-01, -1.6D-01, -7.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.646040 1 C s 15 -0.487140 2 N s 2 0.218302 1 C s 1 -0.193746 1 C s 14 0.156452 2 N pz Vector 5 Occ=2.000000D+00 E=-3.966079D-01 MO Center= 3.8D-02, 1.7D-02, -4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.329704 3 H s 15 0.315449 2 N s 14 0.304844 2 N pz 18 0.291937 2 N pz 6 -0.217891 1 C s 19 -0.212103 3 H s Vector 6 Occ=2.000000D+00 E=-3.111292D-01 MO Center= -1.5D-01, -2.2D-01, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418223 1 C s 17 0.293967 2 N py 13 0.281994 2 N py 4 -0.244138 1 C py 16 0.241712 2 N px 12 0.231569 2 N px 5 0.202271 1 C pz 3 -0.197073 1 C px 15 0.191249 2 N s 9 0.171619 1 C pz Vector 7 Occ=2.000000D+00 E=-3.099860D-01 MO Center= 2.8D-02, -7.0D-03, -2.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.335419 2 N px 12 0.308500 2 N px 17 -0.276775 2 N py 13 -0.254563 2 N py 7 0.251508 1 C px 3 0.238360 1 C px 8 -0.207517 1 C py 4 -0.196664 1 C py Vector 8 Occ=0.000000D+00 E=-1.178526D-01 MO Center= -3.9D-01, -5.2D-01, -5.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.536826 1 C pz 5 0.448100 1 C pz 20 0.432959 3 H s 15 -0.230543 2 N s 19 0.182433 3 H s 8 0.165487 1 C py 4 0.150590 1 C py Vector 9 Occ=0.000000D+00 E=-7.460258D-02 MO Center= -2.0D-01, -2.8D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.409461 1 C px 16 -0.354976 2 N px 3 0.351772 1 C px 8 -0.337854 1 C py 17 0.292898 2 N py 4 -0.290254 1 C py 12 -0.284048 2 N px 13 0.234374 2 N py Vector 10 Occ=0.000000D+00 E=-2.315610D-02 MO Center= 9.6D-02, 9.8D-02, -8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.778995 3 H s 18 0.586740 2 N pz 14 0.403197 2 N pz 15 -0.377651 2 N s 9 -0.208436 1 C pz 19 0.192067 3 H s 17 0.188140 2 N py 16 0.167880 2 N px Vector 11 Occ=0.000000D+00 E= 1.790773D-01 MO Center= -1.9D-01, -2.7D-01, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.846522 2 N s 6 0.778931 1 C s 8 0.711539 1 C py 7 0.579661 1 C px 17 0.570215 2 N py 16 0.462649 2 N px 18 -0.364138 2 N pz 9 -0.345475 1 C pz 4 0.319473 1 C py 13 0.274006 2 N py Vector 12 Occ=0.000000D+00 E= 6.918738D-01 MO Center= -7.0D-01, -9.1D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.070367 1 C py 7 0.881985 1 C px 4 -0.773116 1 C py 3 -0.640383 1 C px 15 -0.634687 2 N s 6 0.391517 1 C s 17 0.270785 2 N py 16 0.218871 2 N px 18 -0.211583 2 N pz Vector 13 Occ=0.000000D+00 E= 7.035738D-01 MO Center= -5.5D-01, -7.1D-01, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.809600 1 C px 3 0.804248 1 C px 8 0.668018 1 C py 4 -0.663601 1 C py Vector 14 Occ=0.000000D+00 E= 7.128317D-01 MO Center= -5.9D-01, -7.6D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.145809 1 C pz 5 -1.036996 1 C pz 15 0.343591 2 N s 8 -0.231873 1 C py 6 -0.195219 1 C s 17 -0.187613 2 N py 7 -0.166633 1 C px 16 -0.156228 2 N px Vector 15 Occ=0.000000D+00 E= 8.159331D-01 MO Center= 7.0D-03, 2.9D-03, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.244648 3 H s 19 -1.097125 3 H s 15 -0.365942 2 N s 18 0.333224 2 N pz 2 -0.300910 1 C s 14 -0.269672 2 N pz 13 -0.241289 2 N py 17 0.233479 2 N py 6 0.224097 1 C s 9 0.210729 1 C pz Vector 16 Occ=0.000000D+00 E= 1.079317D+00 MO Center= 3.6D-01, 4.0D-01, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.838676 2 N px 12 0.798011 2 N px 17 0.692008 2 N py 13 -0.658454 2 N py 7 0.268175 1 C px 8 -0.221276 1 C py Vector 17 Occ=0.000000D+00 E= 1.131915D+00 MO Center= -1.9D-01, -2.7D-01, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.680248 1 C s 2 -1.295840 1 C s 20 -0.649526 3 H s 17 0.605815 2 N py 19 0.532242 3 H s 16 0.498572 2 N px 9 -0.373156 1 C pz 13 -0.314068 2 N py 8 0.294179 1 C py 15 -0.294504 2 N s center of mass -------------- x = -0.08433730 y = -0.17823401 z = -0.06114353 moments of inertia (a.u.) ------------------ 44.242878099694 -22.846657951619 12.003113491933 -22.846657951619 34.755653113683 14.969206188083 12.003113491933 14.969206188083 46.672403970679 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.151670 0.494123 0.494123 -1.139916 1 0 1 0 -0.169273 1.119567 1.119567 -2.408408 1 0 0 1 -0.556834 0.865913 0.865913 -2.288659 2 2 0 0 -10.059562 -9.725588 -9.725588 9.391615 2 1 1 0 -0.698704 -6.162108 -6.162108 11.625512 2 1 0 1 0.588688 3.260306 3.260306 -5.931924 2 0 2 0 -10.337611 -12.402813 -12.402813 14.468015 2 0 1 1 0.687034 4.011836 4.011836 -7.336638 2 0 0 2 -6.819152 -9.634367 -9.634367 12.449582 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.000872 -1.307022 0.628069 -0.105416 -0.129566 0.069218 2 N 0.694998 0.776271 -0.443835 0.124572 0.150813 0.006218 3 H 0.000331 -0.000174 -2.950226 -0.019157 -0.021247 -0.075436 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.717714 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 36.0 Time prior to 1st pass: 36.0 #quartets = 2.997D+03 #integrals = 2.258D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7146296649 -1.11D+02 2.92D-03 1.46D-03 36.7 d= 0,ls=0.0,diis 2 -92.7146630197 -3.34D-05 2.24D-03 2.61D-03 36.7 d= 0,ls=0.0,diis 3 -92.7145323789 1.31D-04 1.52D-03 3.47D-03 36.7 d= 0,ls=0.0,diis 4 -92.7149574219 -4.25D-04 2.97D-04 6.29D-05 36.8 d= 0,ls=0.0,diis 5 -92.7149680938 -1.07D-05 5.63D-05 6.21D-07 36.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7149682888 -1.95D-07 1.31D-05 1.12D-08 36.8 d= 0,ls=0.0,diis 7 -92.7149682960 -7.12D-09 4.19D-06 1.29D-09 36.9 Total DFT energy = -92.714968295964 One electron energy = -160.604125775450 Coulomb energy = 62.014586373573 Exchange-Corr. energy = -12.233151917409 Nuclear repulsion energy = 18.107723023322 Numeric. integr. density = 13.999999773301 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432455D+01 MO Center= 3.4D-01, 3.7D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984328 2 N s Vector 2 Occ=2.000000D+00 E=-1.028025D+01 MO Center= -4.4D-01, -5.8D-01, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985038 1 C s Vector 3 Occ=2.000000D+00 E=-8.229078D-01 MO Center= 1.1D-01, 9.6D-02, -3.2D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.628757 2 N s 10 -0.206983 2 N s 6 0.199800 1 C s 11 0.197281 2 N s Vector 4 Occ=2.000000D+00 E=-5.458976D-01 MO Center= -1.0D-01, -1.6D-01, -5.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.613340 1 C s 15 -0.336595 2 N s 2 0.219392 1 C s 14 0.218665 2 N pz 1 -0.193331 1 C s 18 0.170790 2 N pz Vector 5 Occ=2.000000D+00 E=-3.831681D-01 MO Center= -4.7D-02, -9.3D-02, -2.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.377590 1 C s 15 -0.365833 2 N s 14 -0.296540 2 N pz 18 -0.273542 2 N pz 20 0.266528 3 H s 19 0.194813 3 H s 4 -0.161873 1 C py Vector 6 Occ=2.000000D+00 E=-3.019401D-01 MO Center= 2.4D-02, -1.9D-02, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.317148 1 C s 5 0.313687 1 C pz 17 0.310745 2 N py 13 0.285718 2 N py 9 0.269800 1 C pz 16 0.260143 2 N px 12 0.239025 2 N px 15 0.216576 2 N s Vector 7 Occ=2.000000D+00 E=-2.920065D-01 MO Center= 4.2D-02, 6.9D-03, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.339657 2 N px 12 0.302985 2 N px 17 -0.285938 2 N py 7 0.255271 1 C px 13 -0.255066 2 N py 3 0.238150 1 C px 8 -0.214898 1 C py 4 -0.200484 1 C py Vector 8 Occ=0.000000D+00 E=-1.255965D-01 MO Center= -3.3D-01, -4.4D-01, 3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.409326 1 C pz 5 0.340523 1 C pz 8 0.306206 1 C py 4 0.281113 1 C py 20 0.271398 3 H s 7 0.267226 1 C px 15 -0.254311 2 N s 3 0.244514 1 C px Vector 9 Occ=0.000000D+00 E=-8.754079D-02 MO Center= -1.5D-01, -2.3D-01, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.393704 1 C px 3 0.348951 1 C px 16 -0.344166 2 N px 8 -0.331435 1 C py 4 -0.293760 1 C py 17 0.289733 2 N py 12 -0.276540 2 N px 13 0.232802 2 N py Vector 10 Occ=0.000000D+00 E= 4.062385D-02 MO Center= 7.5D-03, -3.6D-03, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.025766 3 H s 15 -0.740572 2 N s 18 0.448521 2 N pz 17 0.334431 2 N py 16 0.291892 2 N px 9 -0.261574 1 C pz 14 0.260987 2 N pz 13 0.191180 2 N py 19 0.168063 3 H s 12 0.166968 2 N px Vector 11 Occ=0.000000D+00 E= 1.409293D-01 MO Center= -8.8D-02, -1.5D-01, 8.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.654082 2 N pz 6 -0.594438 1 C s 8 -0.496004 1 C py 9 0.495701 1 C pz 15 0.479997 2 N s 7 -0.406112 1 C px 20 0.370669 3 H s 14 0.355305 2 N pz 17 -0.347923 2 N py 16 -0.277796 2 N px Vector 12 Occ=0.000000D+00 E= 6.893449D-01 MO Center= -4.4D-01, -5.8D-01, 4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.995362 1 C pz 5 0.925921 1 C pz 19 -0.371254 3 H s 15 -0.286919 2 N s 4 0.271986 1 C py 20 0.253757 3 H s 3 0.250344 1 C px 8 -0.175658 1 C py 7 -0.170854 1 C px 17 0.154376 2 N py Vector 13 Occ=0.000000D+00 E= 7.001870D-01 MO Center= -6.0D-01, -7.8D-01, 8.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.974933 1 C py 7 0.806803 1 C px 4 -0.726166 1 C py 15 -0.632364 2 N s 3 -0.603876 1 C px 9 -0.603011 1 C pz 6 0.334025 1 C s 18 -0.327860 2 N pz 5 0.321696 1 C pz 17 0.266944 2 N py Vector 14 Occ=0.000000D+00 E= 7.029038D-01 MO Center= -4.5D-01, -5.9D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.796313 1 C px 7 -0.796428 1 C px 4 -0.670355 1 C py 8 0.670448 1 C py Vector 15 Occ=0.000000D+00 E= 8.430230D-01 MO Center= -3.1D-02, -5.0D-02, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.152870 3 H s 19 1.074637 3 H s 9 -0.418303 1 C pz 2 0.353267 1 C s 5 0.329164 1 C pz 15 0.258419 2 N s 14 0.255634 2 N pz 6 -0.239880 1 C s 13 0.216807 2 N py 18 -0.198443 2 N pz Vector 16 Occ=0.000000D+00 E= 1.080025D+00 MO Center= 3.3D-01, 3.6D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.816710 2 N px 12 0.792911 2 N px 17 0.687540 2 N py 13 -0.667504 2 N py 7 0.251172 1 C px 8 -0.211446 1 C py Vector 17 Occ=0.000000D+00 E= 1.130991D+00 MO Center= -2.0D-02, -6.2D-02, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.486639 1 C s 2 -1.126105 1 C s 17 0.712133 2 N py 16 0.592038 2 N px 20 -0.552394 3 H s 19 0.495799 3 H s 9 -0.473528 1 C pz 13 -0.457235 2 N py 12 -0.383539 2 N px 18 -0.323318 2 N pz center of mass -------------- x = -0.03773965 y = -0.12638629 z = -0.00071261 moments of inertia (a.u.) ------------------ 55.538403128292 -17.047457257306 18.966410633393 -17.047457257306 48.557662253728 23.479753587474 18.966410633393 23.479753587474 34.807496243691 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.233761 0.138353 0.138353 -0.510467 1 0 1 0 -0.261619 0.723225 0.723225 -1.708070 1 0 0 1 -0.585551 0.443186 0.443186 -1.471922 2 2 0 0 -9.679376 -8.327338 -8.327338 6.975300 2 1 1 0 -0.282529 -4.434996 -4.434996 8.587463 2 1 0 1 0.743676 5.113164 5.113164 -9.482653 2 0 2 0 -9.780799 -10.221419 -10.221419 10.662040 2 0 1 1 0.870841 6.304180 6.304180 -11.737520 2 0 0 2 -7.243051 -14.440921 -14.440921 21.638790 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.829353 -1.099215 1.184124 -0.091977 -0.112765 0.127926 2 N 0.637892 0.698202 -0.803788 0.110051 0.132357 -0.059460 3 H 0.000408 -0.000190 -2.950147 -0.018074 -0.019592 -0.068466 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.714968 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 37.0 Time prior to 1st pass: 37.0 #quartets = 2.999D+03 #integrals = 2.257D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8197551185 -1.14D+02 1.80D-03 8.41D-04 37.4 d= 0,ls=0.0,diis 2 -92.8199032690 -1.48D-04 1.01D-03 3.48D-04 37.5 d= 0,ls=0.0,diis 3 -92.8198249657 7.83D-05 8.27D-04 1.01D-03 37.5 d= 0,ls=0.0,diis 4 -92.8199372117 -1.12D-04 1.62D-04 2.49D-05 37.5 d= 0,ls=0.0,diis 5 -92.8199407364 -3.52D-06 1.83D-05 9.50D-08 37.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8199407563 -1.99D-08 3.64D-06 4.96D-09 37.6 d= 0,ls=0.0,diis 7 -92.8199407575 -1.18D-09 1.03D-06 9.22D-11 37.6 Total DFT energy = -92.819940757459 One electron energy = -165.972355471421 Coulomb energy = 64.729100224961 Exchange-Corr. energy = -12.362230374498 Nuclear repulsion energy = 20.785544863500 Numeric. integr. density = 14.000000833582 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431085D+01 MO Center= 2.1D-01, 2.0D-01, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984489 2 N s Vector 2 Occ=2.000000D+00 E=-1.022987D+01 MO Center= -2.4D-01, -3.5D-01, 7.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984821 1 C s Vector 3 Occ=2.000000D+00 E=-8.846129D-01 MO Center= 4.5D-02, 7.4D-03, -2.1D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611887 2 N s 10 -0.205909 2 N s 11 0.198149 2 N s 6 0.155613 1 C s Vector 4 Occ=2.000000D+00 E=-5.857597D-01 MO Center= 7.9D-02, 5.7D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.349318 1 C s 14 0.333270 2 N pz 15 -0.276217 2 N s 18 0.262785 2 N pz 19 -0.220667 3 H s 20 -0.170896 3 H s 2 0.165008 1 C s Vector 5 Occ=2.000000D+00 E=-3.643637D-01 MO Center= -1.1D-01, -1.8D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.521424 1 C s 15 -0.390514 2 N s 14 -0.184631 2 N pz 17 -0.182782 2 N py 18 -0.181205 2 N pz 4 -0.180174 1 C py 13 -0.177925 2 N py 16 -0.164916 2 N px 12 -0.160767 2 N px 3 -0.155599 1 C px Vector 6 Occ=2.000000D+00 E=-3.274615D-01 MO Center= 6.3D-02, 2.4D-02, -6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.340983 2 N px 12 0.312384 2 N px 17 -0.298091 2 N py 13 -0.273090 2 N py 3 0.219312 1 C px 7 0.203473 1 C px 4 -0.191725 1 C py 8 -0.177878 1 C py Vector 7 Occ=2.000000D+00 E=-3.133959D-01 MO Center= -1.6D-04, -6.6D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.529952 1 C s 5 0.353406 1 C pz 17 0.285662 2 N py 13 0.254541 2 N py 16 0.247038 2 N px 9 0.224891 1 C pz 12 0.219921 2 N px Vector 8 Occ=0.000000D+00 E=-7.279894D-02 MO Center= -1.0D-01, -1.7D-01, 1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.446793 3 H s 15 0.415394 2 N s 8 -0.358890 1 C py 4 -0.324287 1 C py 7 -0.320564 1 C px 3 -0.287452 1 C px 9 -0.241024 1 C pz 17 0.211658 2 N py 16 0.181999 2 N px 19 -0.173850 3 H s Vector 9 Occ=0.000000D+00 E=-2.802623D-02 MO Center= -1.0D-01, -1.8D-01, 3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.449562 1 C px 8 -0.393013 1 C py 16 -0.367226 2 N px 3 0.348175 1 C px 17 0.321033 2 N py 4 -0.304379 1 C py 12 -0.258952 2 N px 13 0.226379 2 N py Vector 10 Occ=0.000000D+00 E= 6.688680D-02 MO Center= -4.2D-02, -6.3D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.126604 3 H s 15 -0.865388 2 N s 18 0.487836 2 N pz 9 -0.320936 1 C pz 17 0.290680 2 N py 16 0.267916 2 N px 14 0.255899 2 N pz 5 -0.216262 1 C pz 13 0.160615 2 N py Vector 11 Occ=0.000000D+00 E= 3.243380D-01 MO Center= -1.4D-01, -2.3D-01, 4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.356891 1 C s 15 -1.273077 2 N s 9 -1.223476 1 C pz 18 -1.067626 2 N pz 8 0.626483 1 C py 7 0.513069 1 C px 20 -0.508878 3 H s 17 0.376904 2 N py 14 -0.337703 2 N pz 16 0.299293 2 N px Vector 12 Occ=0.000000D+00 E= 6.840953D-01 MO Center= -2.7D-01, -3.7D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.078663 1 C pz 5 -0.942623 1 C pz 15 0.565871 2 N s 19 0.536850 3 H s 20 -0.460835 3 H s 6 -0.354929 1 C s 2 0.176411 1 C s Vector 13 Occ=0.000000D+00 E= 7.262079D-01 MO Center= -2.8D-01, -4.0D-01, 7.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.843816 1 C py 4 0.793885 1 C py 7 -0.733619 1 C px 3 0.692149 1 C px 15 0.323377 2 N s 6 -0.170625 1 C s Vector 14 Occ=0.000000D+00 E= 7.271277D-01 MO Center= -2.6D-01, -3.7D-01, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.803924 1 C px 3 0.787213 1 C px 8 0.702803 1 C py 4 -0.688194 1 C py Vector 15 Occ=0.000000D+00 E= 8.620530D-01 MO Center= -1.1D-02, -3.6D-02, -8.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.053095 3 H s 20 -1.025842 3 H s 9 -0.548583 1 C pz 5 0.486229 1 C pz 14 0.345220 2 N pz 2 0.274596 1 C s 6 -0.166420 1 C s Vector 16 Occ=0.000000D+00 E= 1.085199D+00 MO Center= 2.1D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.841843 2 N px 12 0.784831 2 N px 17 0.735950 2 N py 13 -0.686108 2 N py 7 0.284918 1 C px 8 -0.249079 1 C py Vector 17 Occ=0.000000D+00 E= 1.091640D+00 MO Center= 1.5D-01, 1.4D-01, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256758 1 C s 17 0.819719 2 N py 2 -0.716221 1 C s 16 0.702486 2 N px 13 -0.645638 2 N py 12 -0.557919 2 N px 18 -0.499232 2 N pz 9 -0.496118 1 C pz 20 -0.385903 3 H s 15 -0.375429 2 N s center of mass -------------- x = 0.00239519 y = -0.09507661 z = 0.06171155 moments of inertia (a.u.) ------------------ 48.167062012383 -5.799214425036 12.200899321644 -5.799214425036 45.763446785964 15.284390964400 12.200899321644 15.284390964400 11.852827192392 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.143744 -0.087820 -0.087820 0.031895 1 0 1 0 -0.133505 0.575568 0.575568 -1.284641 1 0 0 1 -0.955621 -0.163391 -0.163391 -0.628839 2 2 0 0 -9.161965 -5.762052 -5.762052 2.362139 2 1 1 0 -0.144739 -1.520518 -1.520518 2.896297 2 1 0 1 0.584582 3.341493 3.341493 -6.098403 2 0 2 0 -9.215239 -6.450602 -6.450602 3.685966 2 0 1 1 0.696553 4.208750 4.208750 -7.720946 2 0 0 2 -7.071033 -15.979339 -15.979339 24.887644 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.457984 -0.663973 1.368186 -0.063808 -0.078154 0.159621 2 N 0.397069 0.385599 -0.841104 0.078974 0.093259 -0.090299 3 H 0.000316 0.000005 -2.950231 -0.015166 -0.015105 -0.069322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.819941 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 37.8 Time prior to 1st pass: 37.8 #quartets = 2.992D+03 #integrals = 2.245D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7636910538 -1.12D+02 3.97D-03 4.57D-03 37.9 d= 0,ls=0.0,diis 2 -92.7634862239 2.05D-04 3.83D-03 8.17D-03 38.0 d= 0,ls=0.0,diis 3 -92.7631416652 3.45D-04 2.52D-03 1.03D-02 38.0 d= 0,ls=0.0,diis 4 -92.7643656858 -1.22D-03 3.56D-04 1.49D-04 38.0 d= 0,ls=0.0,diis 5 -92.7643869717 -2.13D-05 2.06D-05 1.74D-07 38.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7643870068 -3.51D-08 4.11D-06 1.64D-08 38.1 d= 0,ls=0.0,diis 7 -92.7643870091 -2.33D-09 2.21D-06 3.94D-10 38.1 Total DFT energy = -92.764387009100 One electron energy = -163.317216891236 Coulomb energy = 63.398597072959 Exchange-Corr. energy = -12.319120042051 Nuclear repulsion energy = 19.473352851227 Numeric. integr. density = 13.999999529457 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430559D+01 MO Center= 1.2D-01, 7.6D-02, -5.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984275 2 N s Vector 2 Occ=2.000000D+00 E=-1.026323D+01 MO Center= -8.8D-02, -1.8D-01, 9.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984976 1 C s Vector 3 Occ=2.000000D+00 E=-8.403664D-01 MO Center= 4.8D-02, 4.9D-03, -4.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.629360 2 N s 10 -0.215885 2 N s 11 0.212371 2 N s 6 0.156137 1 C s 19 0.151889 3 H s Vector 4 Occ=2.000000D+00 E=-6.155432D-01 MO Center= 2.8D-02, -2.4D-02, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418011 1 C s 14 0.324106 2 N pz 18 0.255865 2 N pz 19 -0.212447 3 H s 2 0.190163 1 C s 1 -0.160412 1 C s Vector 5 Occ=2.000000D+00 E=-3.633470D-01 MO Center= -9.7D-02, -1.9D-01, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.666975 1 C s 15 -0.344602 2 N s 5 0.275100 1 C pz 14 -0.231855 2 N pz 18 -0.228736 2 N pz 9 0.168306 1 C pz 2 0.166562 1 C s 1 -0.159853 1 C s Vector 6 Occ=2.000000D+00 E=-2.994361D-01 MO Center= 1.2D-01, 5.8D-02, -4.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.336091 2 N px 17 0.326790 2 N py 12 0.296181 2 N px 13 0.287804 2 N py 7 0.180758 1 C px 3 0.174898 1 C px 8 0.170461 1 C py 4 0.163070 1 C py 5 0.162451 1 C pz Vector 7 Occ=2.000000D+00 E=-2.991765D-01 MO Center= 5.4D-02, -4.5D-03, -9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.339660 2 N py 16 0.328968 2 N px 13 -0.299643 2 N py 12 0.290210 2 N px 4 -0.203143 1 C py 8 -0.202287 1 C py 3 0.196749 1 C px 7 0.195920 1 C px Vector 8 Occ=0.000000D+00 E=-7.288627D-02 MO Center= -6.5D-03, -8.6D-02, 4.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.397287 1 C px 8 0.381872 1 C py 3 0.342530 1 C px 4 0.330612 1 C py 16 -0.282607 2 N px 17 -0.275331 2 N py 12 -0.216617 2 N px 15 -0.215923 2 N s 13 -0.209691 2 N py 20 0.167004 3 H s Vector 9 Occ=0.000000D+00 E=-6.523188D-02 MO Center= -2.5D-02, -1.0D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.401124 1 C py 7 0.388506 1 C px 4 -0.339041 1 C py 3 0.328376 1 C px 17 0.316629 2 N py 16 -0.306669 2 N px 13 0.237601 2 N py 12 -0.230127 2 N px Vector 10 Occ=0.000000D+00 E= 6.423386D-02 MO Center= -4.5D-02, -7.0D-02, -8.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.208412 2 N s 20 -1.123713 3 H s 9 0.434038 1 C pz 5 0.342550 1 C pz 18 -0.231413 2 N pz 6 -0.211020 1 C s 19 -0.189875 3 H s 16 -0.171596 2 N px 17 -0.157192 2 N py Vector 11 Occ=0.000000D+00 E= 2.376942D-01 MO Center= -3.9D-02, -8.7D-02, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.147069 3 H s 18 1.082771 2 N pz 9 0.908760 1 C pz 6 -0.795159 1 C s 14 0.410042 2 N pz 5 0.335843 1 C pz 15 0.235309 2 N s 8 -0.182266 1 C py 7 -0.151672 1 C px Vector 12 Occ=0.000000D+00 E= 6.779001D-01 MO Center= -1.3D-01, -2.3D-01, 1.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.462740 1 C pz 5 -0.932984 1 C pz 15 0.695391 2 N s 18 0.607532 2 N pz 6 -0.558780 1 C s 19 0.409370 3 H s Vector 13 Occ=0.000000D+00 E= 7.189532D-01 MO Center= -1.1D-01, -2.1D-01, 9.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.763255 1 C px 3 0.747114 1 C px 8 -0.743863 1 C py 4 0.724766 1 C py 15 0.156211 2 N s Vector 14 Occ=0.000000D+00 E= 7.208210D-01 MO Center= -9.3D-02, -1.9D-01, 9.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.756379 1 C py 4 -0.749545 1 C py 7 -0.732588 1 C px 3 0.725968 1 C px Vector 15 Occ=0.000000D+00 E= 9.243046D-01 MO Center= 3.1D-02, 1.2D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.179008 3 H s 20 -0.871616 3 H s 14 0.482416 2 N pz 5 0.319052 1 C pz 9 -0.265383 1 C pz 2 0.241583 1 C s 6 -0.220245 1 C s Vector 16 Occ=0.000000D+00 E= 1.081104D+00 MO Center= 1.2D-01, 7.5D-02, -5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.775238 2 N py 13 -0.748327 2 N py 16 -0.750853 2 N px 12 0.724788 2 N px 8 -0.240052 1 C py 7 0.232501 1 C px Vector 17 Occ=0.000000D+00 E= 1.082360D+00 MO Center= 1.3D-01, 8.2D-02, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.766278 2 N px 17 -0.749365 2 N py 12 0.716321 2 N px 13 0.696773 2 N py 6 -0.562604 1 C s 2 0.387882 1 C s 9 0.223839 1 C pz 7 0.204661 1 C px 8 0.189512 1 C py 18 0.184775 2 N pz center of mass -------------- x = 0.04248777 y = -0.07868306 z = 0.12799090 moments of inertia (a.u.) ------------------ 62.770037798493 -1.232849874747 6.990752865560 -1.232849874747 62.211765189373 9.153267889118 6.990752865560 9.153267889118 2.542279693313 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.123907 -0.348749 -0.348749 0.573590 1 0 1 0 -0.088977 0.486898 0.486898 -1.062773 1 0 0 1 -0.797414 -0.531971 -0.531971 0.266527 2 2 0 0 -9.100544 -4.810424 -4.810424 0.520304 2 1 1 0 0.006579 -0.282323 -0.282323 0.571226 2 1 0 1 0.158408 1.790165 1.790165 -3.421921 2 0 2 0 -9.088650 -4.973684 -4.973684 0.858719 2 0 1 1 0.160148 2.436423 2.436423 -4.712699 2 0 0 2 -6.918306 -21.033069 -21.033069 35.147832 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.166668 -0.344948 1.764572 -0.032065 -0.040374 0.239443 2 N 0.224765 0.143817 -1.052928 0.029730 0.038295 -0.244124 3 H 0.000240 0.000196 -2.950413 0.002335 0.002079 0.004681 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.04 | ---------------------------------------- string: finished bead 9 energy= -92.764387 string: sum0,sum0_old= 0.75279306954897740 1.3821046635741829 1 T 0.10000000000000002 2 @zts 4 0.032050 0.238178 -92.9066825 -92.7177139 -92.8817133 -92.7149683 -92.8019006 string: Path Energy # 4 string: 1 -92.906682492969779 string: 2 -92.840140951944136 string: 3 -92.843030523590855 string: 4 -92.760011197788884 string: 5 -92.770417529163865 string: 6 -92.717713861480064 string: 7 -92.714968295964070 string: 8 -92.819940757458838 string: 9 -92.764387009099920 string: 10 -92.881713271394148 string: iteration # 5 string: = 9.2786747998633234E-002 string: = 0.24891768257457109 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 38.3 Time prior to 1st pass: 38.3 #quartets = 3.036D+03 #integrals = 2.259D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8665501734 -1.15D+02 1.12D-02 4.32D-02 38.8 d= 0,ls=0.0,diis 2 -92.8718756683 -5.33D-03 6.44D-03 1.19D-02 38.9 d= 0,ls=0.0,diis 3 -92.8683603425 3.52D-03 4.69D-03 4.36D-02 38.9 d= 0,ls=0.0,diis 4 -92.8731435855 -4.78D-03 6.81D-04 6.01D-04 39.0 d= 0,ls=0.0,diis 5 -92.8732193036 -7.57D-05 6.54D-05 2.22D-06 39.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8732196610 -3.57D-07 1.24D-05 1.60D-07 39.0 d= 0,ls=0.0,diis 7 -92.8732196810 -2.00D-08 1.10D-06 1.60D-10 39.1 Total DFT energy = -92.873219680988 One electron energy = -168.938170011222 Coulomb energy = 66.214676905211 Exchange-Corr. energy = -12.465710946798 Nuclear repulsion energy = 22.315984371820 Numeric. integr. density = 13.999999906168 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430694D+01 MO Center= 1.1D-01, 1.2D-01, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984675 2 N s Vector 2 Occ=2.000000D+00 E=-1.019856D+01 MO Center= -1.9D-01, -2.4D-01, -5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984738 1 C s Vector 3 Occ=2.000000D+00 E=-9.085327D-01 MO Center= 3.0D-03, -9.8D-03, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.561983 2 N s 6 0.202981 1 C s 10 -0.191469 2 N s 11 0.191670 2 N s 2 0.168325 1 C s 14 -0.164932 2 N pz 5 0.159408 1 C pz Vector 4 Occ=2.000000D+00 E=-6.056394D-01 MO Center= -8.5D-02, -1.1D-01, -1.0D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416695 1 C s 15 -0.299870 2 N s 5 -0.292215 1 C pz 19 0.285486 3 H s 2 0.152689 1 C s 20 0.150847 3 H s Vector 5 Occ=2.000000D+00 E=-3.840720D-01 MO Center= 1.3D-01, 1.4D-01, 5.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.540789 2 N s 14 0.289181 2 N pz 5 -0.249933 1 C pz 18 0.237651 2 N pz 6 -0.230234 1 C s 13 0.200027 2 N py 17 0.176075 2 N py 12 0.160666 2 N px Vector 6 Occ=2.000000D+00 E=-3.448546D-01 MO Center= -2.6D-02, -4.6D-02, 7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.298859 2 N px 16 0.281188 2 N px 3 0.271479 1 C px 7 0.265955 1 C px 13 -0.237325 2 N py 17 -0.223292 2 N py 4 -0.215582 1 C py 8 -0.211195 1 C py Vector 7 Occ=2.000000D+00 E=-3.399668D-01 MO Center= -1.2D-01, -1.6D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.309610 2 N pz 18 0.272285 2 N pz 4 -0.267941 1 C py 8 -0.254316 1 C py 3 -0.213271 1 C px 7 -0.201752 1 C px 15 0.190193 2 N s 13 -0.187874 2 N py 17 -0.180469 2 N py Vector 8 Occ=0.000000D+00 E=-5.797248D-02 MO Center= -1.3D-01, -1.7D-01, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.603270 1 C s 20 -0.495042 3 H s 17 0.388594 2 N py 8 -0.311273 1 C py 16 0.307851 2 N px 13 0.306015 2 N py 4 -0.255130 1 C py 7 -0.248175 1 C px 12 0.242634 2 N px 3 -0.202722 1 C px Vector 9 Occ=0.000000D+00 E=-8.821241D-03 MO Center= -6.0D-02, -8.7D-02, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.481334 1 C px 16 -0.454073 2 N px 8 -0.382227 1 C py 17 0.360580 2 N py 3 0.315905 1 C px 12 -0.313211 2 N px 4 -0.250860 1 C py 13 0.248721 2 N py Vector 10 Occ=0.000000D+00 E= 1.528352D-01 MO Center= 2.8D-02, 3.5D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.829084 3 H s 6 -1.609582 1 C s 9 0.586724 1 C pz 8 -0.476861 1 C py 7 -0.374972 1 C px 18 -0.363710 2 N pz 15 0.281678 2 N s 5 0.244504 1 C pz 14 -0.178539 2 N pz 4 -0.164679 1 C py Vector 11 Occ=0.000000D+00 E= 3.310690D-01 MO Center= -6.1D-02, -8.6D-02, -4.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.157773 1 C pz 15 -2.111701 2 N s 20 1.220891 3 H s 6 1.192053 1 C s 18 1.028645 2 N pz 8 0.438264 1 C py 17 0.392827 2 N py 7 0.361644 1 C px 16 0.318436 2 N px 5 0.207358 1 C pz Vector 12 Occ=0.000000D+00 E= 7.008561D-01 MO Center= -2.0D-01, -2.6D-01, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.840343 1 C px 3 0.824593 1 C px 8 0.667317 1 C py 4 -0.654810 1 C py Vector 13 Occ=0.000000D+00 E= 7.158823D-01 MO Center= -3.1D-01, -4.0D-01, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.815729 1 C py 8 -0.766172 1 C py 3 0.649295 1 C px 7 -0.608621 1 C px 20 0.271075 3 H s 5 0.241469 1 C pz 19 -0.186841 3 H s 18 0.163399 2 N pz 6 0.160375 1 C s Vector 14 Occ=0.000000D+00 E= 7.654680D-01 MO Center= -2.9D-01, -3.8D-01, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.849530 1 C pz 5 -0.774723 1 C pz 15 -0.709399 2 N s 20 0.630480 3 H s 19 0.625873 3 H s 8 -0.296372 1 C py 14 -0.283000 2 N pz 6 -0.265357 1 C s 7 -0.223677 1 C px 4 0.150451 1 C py Vector 15 Occ=0.000000D+00 E= 9.061349D-01 MO Center= -3.7D-02, -5.2D-02, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.973149 3 H s 20 -0.864538 3 H s 5 0.758573 1 C pz 2 0.523186 1 C s 18 0.518393 2 N pz 15 -0.223920 2 N s 9 -0.213190 1 C pz 13 0.208501 2 N py 12 0.165390 2 N px Vector 16 Occ=0.000000D+00 E= 1.113617D+00 MO Center= 2.3D-01, 2.8D-01, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.201282 1 C s 18 1.008949 2 N pz 17 0.689437 2 N py 14 -0.684914 2 N pz 13 -0.566149 2 N py 16 0.553854 2 N px 12 -0.453905 2 N px 15 -0.451487 2 N s 20 -0.346316 3 H s 2 -0.327473 1 C s Vector 17 Occ=0.000000D+00 E= 1.116577D+00 MO Center= 1.1D-01, 1.3D-01, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.905022 2 N px 12 -0.814538 2 N px 17 -0.718681 2 N py 13 0.646827 2 N py 7 -0.315138 1 C px 8 0.250251 1 C py center of mass -------------- x = -0.04966973 y = -0.08636425 z = 0.02694762 moments of inertia (a.u.) ------------------ 44.022455989744 -2.531633696513 -7.913398671853 -2.531633696513 42.971332718420 -9.640095384447 -7.913398671853 -9.640095384447 5.171751265404 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000079 0.335596 0.335596 -0.671113 1 0 1 0 0.007799 0.587298 0.587298 -1.166796 1 0 0 1 -0.968820 0.066151 0.066151 -1.101122 2 2 0 0 -8.708260 -4.885835 -4.885835 1.063409 2 1 1 0 -0.024786 -0.674231 -0.674231 1.323677 2 1 0 1 -0.241333 -2.089764 -2.089764 3.938194 2 0 2 0 -8.716137 -5.186255 -5.186255 1.656372 2 0 1 1 -0.291366 -2.539867 -2.539867 4.788369 2 0 0 2 -7.388004 -16.083684 -16.083684 24.779364 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.355477 -0.462910 -1.049193 -0.057122 -0.070649 -0.161570 2 N 0.208815 0.230111 1.163381 0.047380 0.058565 0.138303 3 H 0.000038 -0.000111 -2.949632 0.009742 0.012084 0.023267 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.873220 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 39.2 Time prior to 1st pass: 39.2 #quartets = 3.077D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8277817532 -1.17D+02 9.07D-03 2.36D-02 40.0 d= 0,ls=0.0,diis 2 -92.8323498063 -4.57D-03 2.16D-03 9.60D-04 40.0 d= 0,ls=0.0,diis 3 -92.8319714624 3.78D-04 1.57D-03 4.82D-03 40.0 d= 0,ls=0.0,diis 4 -92.8324965279 -5.25D-04 1.90D-04 2.90D-05 40.1 d= 0,ls=0.0,diis 5 -92.8325002038 -3.68D-06 4.27D-05 6.25D-07 40.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8325002889 -8.51D-08 1.16D-05 8.74D-08 40.1 d= 0,ls=0.0,diis 7 -92.8325003030 -1.41D-08 2.06D-06 5.86D-10 40.2 Total DFT energy = -92.832500302986 One electron energy = -172.821094230990 Coulomb energy = 68.229211469466 Exchange-Corr. energy = -12.548528801644 Nuclear repulsion energy = 24.307911260182 Numeric. integr. density = 14.000000132777 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427622D+01 MO Center= 2.0D-01, 2.2D-01, 3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984810 2 N s Vector 2 Occ=2.000000D+00 E=-1.017566D+01 MO Center= -3.0D-01, -3.9D-01, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984614 1 C s Vector 3 Occ=2.000000D+00 E=-9.790245D-01 MO Center= 3.9D-03, -1.8D-02, 4.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.518797 2 N s 11 0.195315 2 N s 10 -0.193660 2 N s 2 0.179094 1 C s 1 -0.158370 1 C s 14 -0.150163 2 N pz Vector 4 Occ=2.000000D+00 E=-5.291788D-01 MO Center= -1.3D-01, -1.7D-01, -8.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.431129 1 C s 15 -0.365833 2 N s 5 -0.296769 1 C pz 19 0.254251 3 H s 20 0.209986 3 H s 9 -0.167341 1 C pz Vector 5 Occ=2.000000D+00 E=-3.932326D-01 MO Center= 8.9D-02, 8.5D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.451483 2 N s 6 -0.322021 1 C s 13 0.278120 2 N py 17 0.243751 2 N py 12 0.223583 2 N px 16 0.195738 2 N px 5 -0.182148 1 C pz Vector 6 Occ=2.000000D+00 E=-3.794667D-01 MO Center= -2.2D-02, -5.1D-02, 4.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.305399 2 N px 3 0.277809 1 C px 16 0.272046 2 N px 13 -0.245343 2 N py 7 0.232732 1 C px 4 -0.223178 1 C py 17 -0.218549 2 N py 8 -0.186966 1 C py Vector 7 Occ=2.000000D+00 E=-3.436111D-01 MO Center= -3.5D-02, -7.0D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.408580 2 N pz 18 0.359637 2 N pz 15 0.328981 2 N s 4 -0.263694 1 C py 6 0.256630 1 C s 3 -0.213235 1 C px 8 -0.161011 1 C py Vector 8 Occ=0.000000D+00 E=-8.069593D-02 MO Center= -8.8D-02, -1.2D-01, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695516 1 C s 20 -0.686314 3 H s 17 0.279959 2 N py 18 -0.256688 2 N pz 19 -0.235012 3 H s 13 0.228799 2 N py 16 0.221924 2 N px 14 -0.201104 2 N pz 12 0.181470 2 N px 8 -0.174453 1 C py Vector 9 Occ=0.000000D+00 E= 4.977477D-02 MO Center= -1.1D-01, -1.5D-01, -8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.554487 1 C px 16 -0.506520 2 N px 8 -0.445448 1 C py 17 0.406915 2 N py 12 -0.307489 2 N px 3 0.305407 1 C px 13 0.247022 2 N py 4 -0.245349 1 C py Vector 10 Occ=0.000000D+00 E= 1.396973D-01 MO Center= -7.0D-02, -9.7D-02, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.347041 3 H s 9 0.873894 1 C pz 6 -0.793615 1 C s 8 -0.457739 1 C py 18 -0.419117 2 N pz 5 0.373704 1 C pz 7 -0.357574 1 C px 17 0.263827 2 N py 16 0.207078 2 N px 4 -0.184138 1 C py Vector 11 Occ=0.000000D+00 E= 3.512469D-01 MO Center= -3.7D-01, -4.7D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.637497 2 N s 6 -2.373884 1 C s 9 -1.551675 1 C pz 8 -1.199309 1 C py 7 -0.981494 1 C px 18 -0.750631 2 N pz 17 -0.597625 2 N py 16 -0.488824 2 N px Vector 12 Occ=0.000000D+00 E= 6.951598D-01 MO Center= -3.2D-01, -4.1D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.825631 1 C px 3 0.816908 1 C px 8 0.663273 1 C py 4 -0.656265 1 C py Vector 13 Occ=0.000000D+00 E= 7.391672D-01 MO Center= -5.0D-01, -6.4D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.956566 1 C pz 4 0.715278 1 C py 20 0.698839 3 H s 8 -0.691142 1 C py 3 0.568988 1 C px 7 -0.544119 1 C px 5 -0.484847 1 C pz 15 -0.250628 2 N s 17 0.202963 2 N py 2 -0.193750 1 C s Vector 14 Occ=0.000000D+00 E= 8.448448D-01 MO Center= 4.6D-02, 5.3D-02, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.215486 3 H s 19 1.112487 3 H s 6 0.869434 1 C s 18 0.448077 2 N pz 5 0.439613 1 C pz 15 -0.431135 2 N s 17 0.266054 2 N py 16 0.218941 2 N px 4 0.216767 1 C py 9 -0.183240 1 C pz Vector 15 Occ=0.000000D+00 E= 8.998177D-01 MO Center= 3.8D-03, -1.6D-02, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.596258 1 C s 15 -1.085350 2 N s 18 0.925254 2 N pz 5 0.827124 1 C pz 17 0.732433 2 N py 16 0.599150 2 N px 19 -0.533450 3 H s 9 -0.485291 1 C pz 4 0.340983 1 C py 8 0.329739 1 C py Vector 16 Occ=0.000000D+00 E= 1.134987D+00 MO Center= 2.0D-01, 2.2D-01, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.947448 2 N px 12 -0.812282 2 N px 17 -0.761135 2 N py 13 0.652549 2 N py 7 -0.396817 1 C px 8 0.318784 1 C py Vector 17 Occ=0.000000D+00 E= 1.139828D+00 MO Center= 9.6D-02, 9.1D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.177414 2 N pz 14 -0.921362 2 N pz 2 0.588746 1 C s 20 0.328087 3 H s 8 0.324862 1 C py 7 0.260419 1 C px 19 -0.258197 3 H s 6 -0.209870 1 C s 15 -0.207711 2 N s 13 0.181105 2 N py center of mass -------------- x = -0.05611266 y = -0.11185179 z = -0.05581385 moments of inertia (a.u.) ------------------ 31.769631220960 -7.005285815481 -8.924219183709 -7.005285815481 28.936737359751 -10.773163464929 -8.924219183709 -10.773163464929 14.295664806256 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031084 0.363622 0.363622 -0.758328 1 0 1 0 -0.025792 0.742719 0.742719 -1.511230 1 0 0 1 -0.892182 0.662958 0.662958 -2.218098 2 2 0 0 -8.808226 -5.858113 -5.858113 2.907999 2 1 1 0 -0.281300 -1.934234 -1.934234 3.587168 2 1 0 1 -0.584815 -2.544283 -2.544283 4.503751 2 0 2 0 -8.913106 -6.681973 -6.681973 4.450840 2 0 1 1 -0.714228 -3.092302 -3.092302 5.470377 2 0 0 2 -6.883196 -11.421271 -11.421271 15.959346 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.565299 -0.735660 -0.748656 0.028738 0.032865 0.201059 2 N 0.376188 0.414671 0.746177 -0.063078 -0.076358 -0.149388 3 H 0.000154 0.000029 -2.949403 0.034340 0.043493 -0.051671 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.832500 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 40.3 Time prior to 1st pass: 40.3 #quartets = 3.078D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7554844516 -1.17D+02 6.09D-03 9.10D-03 40.7 d= 0,ls=0.0,diis 2 -92.7574375616 -1.95D-03 1.00D-03 1.84D-04 40.7 d= 0,ls=0.0,diis 3 -92.7574339952 3.57D-06 6.03D-04 4.19D-04 40.8 d= 0,ls=0.0,diis 4 -92.7574766496 -4.27D-05 2.22D-04 2.65D-05 40.8 d= 0,ls=0.0,diis 5 -92.7574796175 -2.97D-06 6.13D-05 2.49D-06 40.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7574800773 -4.60D-07 1.09D-05 2.21D-08 40.9 d= 0,ls=0.0,diis 7 -92.7574800813 -3.96D-09 1.81D-06 3.96D-10 40.9 Total DFT energy = -92.757480081300 One electron energy = -173.017310638822 Coulomb energy = 68.317006285347 Exchange-Corr. energy = -12.530954665272 Nuclear repulsion energy = 24.473778937446 Numeric. integr. density = 14.000000158981 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428185D+01 MO Center= 2.7D-01, 3.0D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984822 2 N s Vector 2 Occ=2.000000D+00 E=-1.017377D+01 MO Center= -3.9D-01, -5.0D-01, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984549 1 C s Vector 3 Occ=2.000000D+00 E=-1.006668D+00 MO Center= 4.8D-03, -2.1D-02, -7.9D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525600 2 N s 10 -0.195801 2 N s 11 0.194230 2 N s 2 0.177001 1 C s 4 0.172984 1 C py 1 -0.157330 1 C s 13 -0.150514 2 N py Vector 4 Occ=2.000000D+00 E=-4.817242D-01 MO Center= -8.5D-02, -1.2D-01, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.320002 2 N s 5 0.292963 1 C pz 6 -0.280861 1 C s 20 -0.272531 3 H s 14 0.229138 2 N pz 19 -0.223555 3 H s 9 0.190249 1 C pz 18 0.186894 2 N pz Vector 5 Occ=2.000000D+00 E=-4.100889D-01 MO Center= 2.0D-01, 2.1D-01, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611871 2 N s 6 -0.444400 1 C s 13 0.268193 2 N py 12 0.217207 2 N px 17 0.212958 2 N py 16 0.171919 2 N px 2 -0.166796 1 C s Vector 6 Occ=2.000000D+00 E=-3.913508D-01 MO Center= -4.0D-03, -3.2D-02, 3.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313371 2 N px 16 0.284195 2 N px 3 0.270082 1 C px 13 -0.254400 2 N py 17 -0.230714 2 N py 4 -0.219257 1 C py 7 0.210267 1 C px 8 -0.170699 1 C py Vector 7 Occ=2.000000D+00 E=-3.282670D-01 MO Center= -2.3D-01, -3.1D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.554317 1 C s 4 -0.306536 1 C py 14 0.276519 2 N pz 18 0.275575 2 N pz 3 -0.248987 1 C px 13 0.183767 2 N py 17 0.163457 2 N py 20 0.154112 3 H s 12 0.153060 2 N px Vector 8 Occ=0.000000D+00 E=-1.221646D-01 MO Center= -2.3D-02, -3.9D-02, -9.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.767413 3 H s 6 -0.513131 1 C s 18 0.327737 2 N pz 19 0.288853 3 H s 14 0.279639 2 N pz 9 0.155072 1 C pz Vector 9 Occ=0.000000D+00 E= 6.308911D-02 MO Center= -1.6D-01, -2.2D-01, -5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.565177 1 C px 16 -0.501775 2 N px 8 -0.458821 1 C py 17 0.407350 2 N py 3 0.314871 1 C px 12 -0.300376 2 N px 4 -0.255618 1 C py 13 0.243851 2 N py Vector 10 Occ=0.000000D+00 E= 7.302248D-02 MO Center= -1.8D-01, -2.5D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.837000 1 C pz 20 0.598042 3 H s 18 -0.555930 2 N pz 5 0.428609 1 C pz 14 -0.286369 2 N pz 6 -0.245370 1 C s 8 -0.229515 1 C py 7 -0.174597 1 C px Vector 11 Occ=0.000000D+00 E= 3.863967D-01 MO Center= -5.1D-01, -6.5D-01, -2.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.745158 2 N s 6 2.606963 1 C s 8 1.697372 1 C py 7 1.387043 1 C px 17 0.800059 2 N py 16 0.654078 2 N px 9 0.648441 1 C pz 20 -0.507872 3 H s 18 0.326577 2 N pz Vector 12 Occ=0.000000D+00 E= 6.988606D-01 MO Center= -4.1D-01, -5.3D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.815460 1 C px 3 0.809173 1 C px 8 0.662005 1 C py 4 -0.656901 1 C py Vector 13 Occ=0.000000D+00 E= 7.250285D-01 MO Center= -3.4D-01, -4.4D-01, -3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.070895 1 C pz 20 1.030593 3 H s 5 -0.785165 1 C pz 19 -0.545477 3 H s 4 0.384950 1 C py 8 -0.356912 1 C py 3 0.301509 1 C px 7 -0.274743 1 C px 15 -0.175258 2 N s 17 0.169330 2 N py Vector 14 Occ=0.000000D+00 E= 8.667868D-01 MO Center= -4.8D-02, -8.4D-02, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.930243 1 C s 15 -1.389080 2 N s 17 1.070552 2 N py 16 0.876783 2 N px 4 0.693034 1 C py 3 0.570197 1 C px 18 0.548841 2 N pz 5 0.540938 1 C pz 20 -0.473666 3 H s 9 -0.327360 1 C pz Vector 15 Occ=0.000000D+00 E= 8.785730D-01 MO Center= -1.5D-01, -1.9D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.111701 3 H s 20 -0.865998 3 H s 15 0.605091 2 N s 8 -0.495500 1 C py 5 -0.445927 1 C pz 7 -0.396687 1 C px 9 0.397477 1 C pz 18 -0.339174 2 N pz 2 -0.276699 1 C s 17 -0.277921 2 N py Vector 16 Occ=0.000000D+00 E= 1.111353D+00 MO Center= 2.7D-01, 3.0D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.013374 2 N pz 14 -0.896835 2 N pz 17 -0.537104 2 N py 9 -0.490227 1 C pz 16 -0.421832 2 N px 13 0.385225 2 N py 2 -0.321510 1 C s 12 0.300167 2 N px Vector 17 Occ=0.000000D+00 E= 1.129574D+00 MO Center= 2.6D-01, 2.9D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.954281 2 N px 12 -0.806783 2 N px 17 -0.774703 2 N py 13 0.654961 2 N py 7 -0.424907 1 C px 8 0.344947 1 C py center of mass -------------- x = -0.06681144 y = -0.13169795 z = -0.08054806 moments of inertia (a.u.) ------------------ 26.364554798852 -12.093875286186 -5.207169501472 -12.093875286186 21.465525881935 -6.214439716394 -5.207169501472 -6.214439716394 24.681002085349 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.007243 0.455152 0.455152 -0.903061 1 0 1 0 0.023196 0.901304 0.901304 -1.779411 1 0 0 1 -0.827058 0.862236 0.862236 -2.551530 2 2 0 0 -9.348211 -7.176802 -7.176802 5.005393 2 1 1 0 -0.760044 -3.462692 -3.462692 6.165339 2 1 0 1 -0.491683 -1.583802 -1.583802 2.675922 2 0 2 0 -9.651487 -8.640127 -8.640127 7.628768 2 0 1 1 -0.609482 -1.929704 -1.929704 3.249926 2 0 0 2 -6.069109 -8.129650 -8.129650 10.190192 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.735482 -0.950999 -0.333714 0.144214 0.174762 0.166941 2 N 0.501397 0.560914 0.342881 -0.168075 -0.205199 -0.106410 3 H 0.000054 0.000181 -2.949412 0.023861 0.030437 -0.060531 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.757480 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 41.1 Time prior to 1st pass: 41.1 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7715579803 -1.15D+02 2.75D-03 2.30D-03 41.4 d= 0,ls=0.0,diis 2 -92.7719013894 -3.43D-04 1.27D-03 4.88D-04 41.5 d= 0,ls=0.0,diis 3 -92.7718976463 3.74D-06 7.26D-04 5.98D-04 41.5 d= 0,ls=0.0,diis 4 -92.7719606485 -6.30D-05 2.81D-04 8.07D-05 41.5 d= 0,ls=0.0,diis 5 -92.7719707369 -1.01D-05 6.76D-05 7.50D-07 41.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7719709528 -2.16D-07 1.54D-05 3.51D-08 41.6 d= 0,ls=0.0,diis 7 -92.7719709646 -1.17D-08 2.54D-06 4.73D-10 41.6 Total DFT energy = -92.771970964559 One electron energy = -168.566930233262 Coulomb energy = 66.005297528581 Exchange-Corr. energy = -12.399486923703 Nuclear repulsion energy = 22.189148663824 Numeric. integr. density = 13.999998885484 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431770D+01 MO Center= 3.1D-01, 3.5D-01, -3.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984628 2 N s Vector 2 Occ=2.000000D+00 E=-1.020322D+01 MO Center= -4.6D-01, -6.0D-01, 7.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984690 1 C s Vector 3 Occ=2.000000D+00 E=-9.669085D-01 MO Center= 1.7D-02, -1.2D-02, -5.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.561300 2 N s 10 -0.193703 2 N s 11 0.189291 2 N s 2 0.162337 1 C s 4 0.155015 1 C py Vector 4 Occ=2.000000D+00 E=-4.611387D-01 MO Center= 1.4D-01, 1.4D-01, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.371496 2 N s 6 0.341649 1 C s 20 -0.278960 3 H s 14 0.251832 2 N pz 18 0.240219 2 N pz 13 -0.177472 2 N py 19 -0.175065 3 H s Vector 5 Occ=2.000000D+00 E=-4.371546D-01 MO Center= 2.8D-02, 4.8D-03, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579864 2 N s 6 -0.436961 1 C s 20 -0.186751 3 H s 14 0.185792 2 N pz 18 0.172224 2 N pz 5 0.165406 1 C pz 9 0.154438 1 C pz Vector 6 Occ=2.000000D+00 E=-3.661664D-01 MO Center= 2.4D-02, -4.2D-03, 5.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.316494 2 N px 16 0.314907 2 N px 13 -0.259535 2 N py 17 -0.258234 2 N py 3 0.245786 1 C px 7 0.214073 1 C px 4 -0.201553 1 C py 8 -0.175547 1 C py Vector 7 Occ=2.000000D+00 E=-3.123807D-01 MO Center= -3.5D-01, -4.7D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.655992 1 C s 4 -0.298838 1 C py 17 0.254108 2 N py 13 0.249702 2 N py 3 -0.243204 1 C px 16 0.210006 2 N px 12 0.206089 2 N px Vector 8 Occ=0.000000D+00 E=-1.219654D-01 MO Center= -2.7D-02, -4.4D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.804469 3 H s 18 0.327499 2 N pz 19 0.301672 3 H s 9 0.271894 1 C pz 15 -0.265212 2 N s 14 0.259082 2 N pz 5 0.235168 1 C pz 6 -0.207111 1 C s Vector 9 Occ=0.000000D+00 E=-3.162707D-03 MO Center= -1.9D-01, -2.7D-01, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.658463 1 C pz 18 -0.562661 2 N pz 5 0.422096 1 C pz 14 -0.366418 2 N pz Vector 10 Occ=0.000000D+00 E= 1.123691D-02 MO Center= -2.0D-01, -2.8D-01, 3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.496050 1 C px 16 -0.427473 2 N px 8 -0.406777 1 C py 17 0.350542 2 N py 3 0.340776 1 C px 12 -0.290436 2 N px 4 -0.279447 1 C py 13 0.238167 2 N py Vector 11 Occ=0.000000D+00 E= 3.801538D-01 MO Center= -4.6D-01, -5.9D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.151686 2 N s 6 2.003080 1 C s 8 1.533069 1 C py 7 1.254285 1 C px 17 0.897622 2 N py 16 0.733054 2 N px 20 -0.290434 3 H s 13 0.182468 2 N py 18 -0.170201 2 N pz 9 -0.162112 1 C pz Vector 12 Occ=0.000000D+00 E= 7.124711D-01 MO Center= -4.9D-01, -6.4D-01, 7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.826755 1 C px 3 0.807298 1 C px 8 0.677966 1 C py 4 -0.662011 1 C py Vector 13 Occ=0.000000D+00 E= 7.277547D-01 MO Center= -3.1D-01, -4.1D-01, -2.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.963635 3 H s 9 0.953772 1 C pz 5 -0.794349 1 C pz 19 -0.602607 3 H s 4 0.343361 1 C py 8 -0.300001 1 C py 3 0.267449 1 C px 7 -0.229060 1 C px 17 0.216861 2 N py 16 0.178659 2 N px Vector 14 Occ=0.000000D+00 E= 7.502044D-01 MO Center= -4.0D-01, -5.1D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.702788 1 C pz 5 -0.640326 1 C pz 4 -0.630922 1 C py 3 -0.528757 1 C px 19 0.408676 3 H s 17 -0.392443 2 N py 6 -0.331248 1 C s 16 -0.325053 2 N px 8 0.320128 1 C py 20 -0.291872 3 H s Vector 15 Occ=0.000000D+00 E= 8.651058D-01 MO Center= -1.9D-01, -2.5D-01, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.924946 3 H s 20 -0.927389 3 H s 4 0.525904 1 C py 18 -0.434045 2 N pz 3 0.426367 1 C px 8 -0.355056 1 C py 6 0.304306 1 C s 7 -0.286829 1 C px 5 -0.275199 1 C pz 14 0.260081 2 N pz Vector 16 Occ=0.000000D+00 E= 1.098045D+00 MO Center= -5.0D-02, -9.3D-02, -5.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.157951 1 C s 6 -0.975768 1 C s 18 -0.743941 2 N pz 14 0.684866 2 N pz 9 0.273585 1 C pz 20 0.257259 3 H s 19 -0.250679 3 H s 17 0.198672 2 N py Vector 17 Occ=0.000000D+00 E= 1.099592D+00 MO Center= 3.1D-01, 3.5D-01, -3.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.908148 2 N px 12 -0.801427 2 N px 17 -0.744712 2 N py 13 0.657197 2 N py 7 -0.354457 1 C px 8 0.290666 1 C py center of mass -------------- x = -0.08220706 y = -0.16218116 z = -0.08327542 moments of inertia (a.u.) ------------------ 29.560457401843 -16.936364777187 2.099351732642 -16.936364777187 22.698574961221 2.751842141943 2.099351732642 2.751842141943 34.563987342889 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.010976 0.561061 0.561061 -1.111146 1 0 1 0 0.030491 1.110867 1.110867 -2.191242 1 0 0 1 -0.789272 0.899222 0.899222 -2.587717 2 2 0 0 -9.940379 -8.478320 -8.478320 7.016262 2 1 1 0 -1.048580 -4.848114 -4.848114 8.647648 2 1 0 1 0.134441 0.545806 0.545806 -0.957171 2 0 2 0 -10.367268 -10.539151 -10.539151 10.711035 2 0 1 1 0.145118 0.669429 0.669429 -1.193739 2 0 0 2 -5.893708 -7.363225 -7.363225 8.832743 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.873598 -1.131948 0.133290 -0.008228 -0.010381 0.016042 2 N 0.590063 0.657179 -0.062585 0.015311 0.017464 0.055692 3 H 0.000006 0.000193 -2.949360 -0.007083 -0.007083 -0.071734 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.771971 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 41.8 Time prior to 1st pass: 41.8 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7293419291 -1.12D+02 3.17D-03 2.15D-03 43.2 d= 0,ls=0.0,diis 2 -92.7295310698 -1.89D-04 2.14D-03 2.19D-03 43.2 d= 0,ls=0.0,diis 3 -92.7293839726 1.47D-04 1.50D-03 3.35D-03 43.2 d= 0,ls=0.0,diis 4 -92.7297710839 -3.87D-04 3.54D-04 8.56D-05 43.3 d= 0,ls=0.0,diis 5 -92.7297860194 -1.49D-05 5.56D-05 9.07D-07 43.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7297862721 -2.53D-07 1.57D-05 2.84D-08 43.3 d= 0,ls=0.0,diis 7 -92.7297862827 -1.06D-08 3.58D-06 1.27D-09 43.3 Total DFT energy = -92.729786282710 One electron energy = -162.194486178539 Coulomb energy = 62.772539266479 Exchange-Corr. energy = -12.243972361102 Nuclear repulsion energy = 18.936132990452 Numeric. integr. density = 13.999999498443 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.433600D+01 MO Center= 3.6D-01, 4.0D-01, -2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984377 2 N s Vector 2 Occ=2.000000D+00 E=-1.026500D+01 MO Center= -5.2D-01, -6.8D-01, 3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984986 1 C s Vector 3 Occ=2.000000D+00 E=-8.602606D-01 MO Center= 6.9D-02, 4.7D-02, -1.6D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600192 2 N s 6 0.201175 1 C s 10 -0.199162 2 N s 11 0.189403 2 N s Vector 4 Occ=2.000000D+00 E=-5.103446D-01 MO Center= -7.1D-02, -1.2D-01, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.626401 1 C s 15 -0.479833 2 N s 2 0.213297 1 C s 1 -0.188415 1 C s 14 0.174030 2 N pz Vector 5 Occ=2.000000D+00 E=-3.993946D-01 MO Center= 1.9D-02, -5.5D-03, -4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.338525 2 N s 20 -0.315443 3 H s 14 0.297620 2 N pz 18 0.284545 2 N pz 6 -0.252321 1 C s 19 -0.206571 3 H s Vector 6 Occ=2.000000D+00 E=-3.141675D-01 MO Center= 2.6D-02, -8.8D-03, -2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.333842 2 N px 12 0.308004 2 N px 17 -0.277078 2 N py 13 -0.255633 2 N py 7 0.247570 1 C px 3 0.237456 1 C px 8 -0.205470 1 C py 4 -0.197074 1 C py Vector 7 Occ=2.000000D+00 E=-3.114309D-01 MO Center= -1.6D-01, -2.3D-01, 1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437615 1 C s 17 0.293091 2 N py 13 0.280359 2 N py 16 0.242450 2 N px 4 -0.240727 1 C py 12 0.231612 2 N px 5 0.211264 1 C pz 3 -0.195237 1 C px 15 0.180827 2 N s 9 0.175232 1 C pz Vector 8 Occ=0.000000D+00 E=-1.154240D-01 MO Center= -3.8D-01, -4.9D-01, -8.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.528584 1 C pz 20 0.453774 3 H s 5 0.438829 1 C pz 15 -0.249183 2 N s 19 0.189377 3 H s 8 0.170582 1 C py 4 0.155648 1 C py 7 0.152965 1 C px Vector 9 Occ=0.000000D+00 E=-6.829839D-02 MO Center= -2.0D-01, -2.8D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.414004 1 C px 16 -0.358567 2 N px 3 0.350901 1 C px 8 -0.343605 1 C py 17 0.297595 2 N py 4 -0.291233 1 C py 12 -0.283273 2 N px 13 0.235104 2 N py Vector 10 Occ=0.000000D+00 E=-1.790769D-02 MO Center= 8.0D-02, 7.8D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.783498 3 H s 18 0.592568 2 N pz 14 0.402045 2 N pz 15 -0.391360 2 N s 9 -0.230850 1 C pz 17 0.190912 2 N py 19 0.185342 3 H s 16 0.171217 2 N px 5 -0.153349 1 C pz Vector 11 Occ=0.000000D+00 E= 1.991800D-01 MO Center= -2.0D-01, -2.8D-01, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.925564 2 N s 6 0.852387 1 C s 8 0.750362 1 C py 7 0.614639 1 C px 17 0.589350 2 N py 16 0.480752 2 N px 18 -0.389005 2 N pz 9 -0.377270 1 C pz 4 0.310031 1 C py 13 0.267078 2 N py Vector 12 Occ=0.000000D+00 E= 6.921849D-01 MO Center= -6.9D-01, -8.9D-01, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.067807 1 C py 7 0.884220 1 C px 4 -0.777167 1 C py 3 -0.646744 1 C px 15 -0.640249 2 N s 6 0.407709 1 C s 17 0.248755 2 N py 18 -0.211211 2 N pz 16 0.201904 2 N px 20 -0.162763 3 H s Vector 13 Occ=0.000000D+00 E= 7.054104D-01 MO Center= -5.4D-01, -7.0D-01, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.810414 1 C px 3 0.802708 1 C px 8 0.672608 1 C py 4 -0.666213 1 C py Vector 14 Occ=0.000000D+00 E= 7.140290D-01 MO Center= -5.8D-01, -7.5D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.149087 1 C pz 5 -1.040696 1 C pz 15 0.335356 2 N s 8 -0.200458 1 C py 6 -0.196026 1 C s 17 -0.173701 2 N py Vector 15 Occ=0.000000D+00 E= 8.139979D-01 MO Center= 1.2D-02, 8.9D-03, -1.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.245255 3 H s 19 -1.096804 3 H s 15 -0.373312 2 N s 18 0.323497 2 N pz 2 -0.290119 1 C s 14 -0.267264 2 N pz 13 -0.246298 2 N py 17 0.229348 2 N py 9 0.215478 1 C pz 6 0.214314 1 C s Vector 16 Occ=0.000000D+00 E= 1.080541D+00 MO Center= 3.5D-01, 3.9D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.840894 2 N px 12 0.796753 2 N px 17 0.697906 2 N py 13 -0.661271 2 N py 7 0.271429 1 C px 8 -0.225274 1 C py Vector 17 Occ=0.000000D+00 E= 1.128443D+00 MO Center= -2.0D-01, -2.8D-01, -1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.707864 1 C s 2 -1.300802 1 C s 20 -0.645345 3 H s 17 0.606831 2 N py 19 0.520346 3 H s 16 0.501977 2 N px 9 -0.377364 1 C pz 15 -0.322194 2 N s 13 -0.316165 2 N py 8 0.291197 1 C py center of mass -------------- x = -0.08857788 y = -0.18118772 z = -0.07478737 moments of inertia (a.u.) ------------------ 42.906079488116 -21.826013938970 11.894575631031 -21.826013938970 34.083605471538 14.752820178762 11.894575631031 14.752820178762 44.539144284071 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.145198 0.526048 0.526048 -1.197294 1 0 1 0 -0.159655 1.144200 1.144200 -2.448055 1 0 0 1 -0.589008 0.941733 0.941733 -2.472475 2 2 0 0 -10.036098 -9.535265 -9.535265 9.034433 2 1 1 0 -0.715179 -5.922081 -5.922081 11.128983 2 1 0 1 0.612354 3.234886 3.234886 -5.857419 2 0 2 0 -10.314536 -12.048725 -12.048725 13.782914 2 0 1 1 0.712922 3.953068 3.953068 -7.193214 2 0 0 2 -6.754411 -9.628816 -9.628816 12.503222 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.987026 -1.281741 0.619652 -0.104417 -0.127620 0.069713 2 N 0.674972 0.748880 -0.463001 0.123860 0.149079 0.006084 3 H 0.000053 0.000234 -2.949377 -0.019443 -0.021458 -0.075797 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.729786 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 43.5 Time prior to 1st pass: 43.5 #quartets = 2.997D+03 #integrals = 2.258D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7265025242 -1.11D+02 2.79D-03 1.57D-03 43.9 d= 0,ls=0.0,diis 2 -92.7265001791 2.35D-06 2.23D-03 2.78D-03 43.9 d= 0,ls=0.0,diis 3 -92.7264025597 9.76D-05 1.51D-03 3.31D-03 44.0 d= 0,ls=0.0,diis 4 -92.7268052374 -4.03D-04 2.92D-04 7.10D-05 44.0 d= 0,ls=0.0,diis 5 -92.7268168100 -1.16D-05 4.02D-05 3.18D-07 44.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7268169117 -1.02D-07 1.05D-05 7.10D-09 44.1 d= 0,ls=0.0,diis 7 -92.7268169161 -4.36D-09 4.01D-06 1.28D-09 44.1 Total DFT energy = -92.726816916111 One electron energy = -161.173185713674 Coulomb energy = 62.298555292524 Exchange-Corr. energy = -12.245545043030 Nuclear repulsion energy = 18.393358548069 Numeric. integr. density = 14.000000180283 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432352D+01 MO Center= 3.2D-01, 3.5D-01, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984354 2 N s Vector 2 Occ=2.000000D+00 E=-1.027611D+01 MO Center= -4.4D-01, -5.8D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.985023 1 C s Vector 3 Occ=2.000000D+00 E=-8.308758D-01 MO Center= 9.5D-02, 7.9D-02, -3.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.624930 2 N s 10 -0.206093 2 N s 6 0.197182 1 C s 11 0.195958 2 N s Vector 4 Occ=2.000000D+00 E=-5.463957D-01 MO Center= -7.9D-02, -1.3D-01, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.592725 1 C s 15 -0.335362 2 N s 14 0.231233 2 N pz 2 0.213921 1 C s 1 -0.187995 1 C s 18 0.180644 2 N pz 19 -0.154567 3 H s 20 -0.150500 3 H s Vector 5 Occ=2.000000D+00 E=-3.841419D-01 MO Center= -7.0D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.400630 1 C s 15 -0.375524 2 N s 14 -0.288710 2 N pz 18 -0.266885 2 N pz 20 0.256433 3 H s 19 0.189058 3 H s 4 -0.164318 1 C py Vector 6 Occ=2.000000D+00 E=-3.033834D-01 MO Center= 1.2D-02, -3.3D-02, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.335770 1 C s 5 0.316999 1 C pz 17 0.310640 2 N py 13 0.284977 2 N py 9 0.267094 1 C pz 16 0.261273 2 N px 12 0.239511 2 N px 15 0.204774 2 N s Vector 7 Occ=2.000000D+00 E=-2.961254D-01 MO Center= 3.8D-02, 4.2D-03, -3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.339206 2 N px 12 0.303468 2 N px 17 -0.286787 2 N py 13 -0.256571 2 N py 7 0.250730 1 C px 3 0.236108 1 C px 8 -0.211985 1 C py 4 -0.199622 1 C py Vector 8 Occ=0.000000D+00 E=-1.221755D-01 MO Center= -3.2D-01, -4.3D-01, 3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.407346 1 C pz 5 0.335675 1 C pz 8 0.305201 1 C py 20 0.286564 3 H s 4 0.280649 1 C py 7 0.267207 1 C px 15 -0.268134 2 N s 3 0.244836 1 C px Vector 9 Occ=0.000000D+00 E=-8.212722D-02 MO Center= -1.6D-01, -2.3D-01, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.398419 1 C px 3 0.349105 1 C px 16 -0.346106 2 N px 8 -0.336851 1 C py 4 -0.295157 1 C py 17 0.292622 2 N py 12 -0.275268 2 N px 13 0.232730 2 N py Vector 10 Occ=0.000000D+00 E= 4.329955D-02 MO Center= 4.4D-03, -5.9D-03, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.042735 3 H s 15 -0.746432 2 N s 18 0.471525 2 N pz 17 0.322338 2 N py 16 0.283140 2 N px 14 0.273200 2 N pz 9 -0.262135 1 C pz 13 0.181709 2 N py 19 0.166358 3 H s 5 -0.161482 1 C pz Vector 11 Occ=0.000000D+00 E= 1.586167D-01 MO Center= -1.1D-01, -1.7D-01, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.663170 2 N pz 6 0.654346 1 C s 15 -0.559996 2 N s 9 -0.531123 1 C pz 8 0.524879 1 C py 7 0.431813 1 C px 17 0.372902 2 N py 14 -0.346772 2 N pz 20 -0.347976 3 H s 16 0.300349 2 N px Vector 12 Occ=0.000000D+00 E= 6.906401D-01 MO Center= -4.5D-01, -5.8D-01, 4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.066685 1 C pz 5 -0.959289 1 C pz 19 0.378027 3 H s 15 0.373555 2 N s 20 -0.247606 3 H s 6 -0.208292 1 C s 17 -0.184821 2 N py 4 -0.177946 1 C py 3 -0.172041 1 C px 16 -0.155369 2 N px Vector 13 Occ=0.000000D+00 E= 6.992285D-01 MO Center= -5.9D-01, -7.7D-01, 7.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.991944 1 C py 7 0.827855 1 C px 4 -0.754322 1 C py 3 -0.633114 1 C px 15 -0.608061 2 N s 9 -0.479987 1 C pz 6 0.339450 1 C s 18 -0.322787 2 N pz 17 0.235368 2 N py 5 0.206273 1 C pz Vector 14 Occ=0.000000D+00 E= 7.050485D-01 MO Center= -4.5D-01, -5.9D-01, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.795451 1 C px 7 -0.797696 1 C px 4 -0.672530 1 C py 8 0.674429 1 C py Vector 15 Occ=0.000000D+00 E= 8.429074D-01 MO Center= -2.8D-02, -4.5D-02, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.149522 3 H s 19 1.076676 3 H s 9 -0.423312 1 C pz 2 0.345162 1 C s 5 0.331524 1 C pz 14 0.255152 2 N pz 15 0.254899 2 N s 6 -0.232701 1 C s 13 0.217214 2 N py 12 0.189391 2 N px Vector 16 Occ=0.000000D+00 E= 1.080600D+00 MO Center= 3.2D-01, 3.4D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.819036 2 N px 12 0.792072 2 N px 17 0.692469 2 N py 13 -0.669671 2 N py 7 0.253872 1 C px 8 -0.214641 1 C py Vector 17 Occ=0.000000D+00 E= 1.127296D+00 MO Center= -2.8D-02, -7.0D-02, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.508004 1 C s 2 -1.121181 1 C s 17 0.717583 2 N py 16 0.599256 2 N px 20 -0.553927 3 H s 19 0.491618 3 H s 9 -0.476870 1 C pz 13 -0.459428 2 N py 12 -0.386962 2 N px 18 -0.330426 2 N pz center of mass -------------- x = -0.04937062 y = -0.13645405 z = -0.01373907 moments of inertia (a.u.) ------------------ 53.721180756396 -16.400558045436 18.378017682773 -16.400558045436 47.172813027368 22.634865864550 18.378017682773 22.634865864550 33.453293921740 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.223664 0.222005 0.222005 -0.667675 1 0 1 0 -0.248095 0.797854 0.797854 -1.843803 1 0 0 1 -0.617838 0.514821 0.514821 -1.647480 2 2 0 0 -9.659204 -8.208887 -8.208887 6.758571 2 1 1 0 -0.298263 -4.294447 -4.294447 8.290631 2 1 0 1 0.751901 4.965556 4.965556 -9.179212 2 0 2 0 -9.765844 -10.008519 -10.008519 10.251194 2 0 1 1 0.878752 6.085165 6.085165 -11.291578 2 0 0 2 -7.191828 -14.184501 -14.184501 21.177173 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.828193 -1.088686 1.152830 -0.093413 -0.113921 0.128968 2 N 0.614486 0.669731 -0.802152 0.111392 0.133364 -0.060546 3 H 0.000083 0.000198 -2.949397 -0.017978 -0.019443 -0.068422 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.04 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.726817 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 44.3 Time prior to 1st pass: 44.3 #quartets = 2.999D+03 #integrals = 2.258D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2154658 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8259893622 -1.14D+02 1.99D-03 1.36D-03 44.4 d= 0,ls=0.0,diis 2 -92.8260986277 -1.09D-04 1.40D-03 9.93D-04 44.4 d= 0,ls=0.0,diis 3 -92.8260368918 6.17D-05 1.03D-03 1.42D-03 44.4 d= 0,ls=0.0,diis 4 -92.8261950477 -1.58D-04 2.08D-04 4.37D-05 44.5 d= 0,ls=0.0,diis 5 -92.8262012525 -6.20D-06 1.58D-05 6.94D-08 44.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8262012671 -1.46D-08 3.01D-06 3.62D-09 44.5 d= 0,ls=0.0,diis 7 -92.8262012679 -7.32D-10 1.11D-06 9.37D-11 44.6 Total DFT energy = -92.826201267853 One electron energy = -166.430357116249 Coulomb energy = 64.960316617966 Exchange-Corr. energy = -12.374045349946 Nuclear repulsion energy = 21.017884580376 Numeric. integr. density = 14.000000648548 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431002D+01 MO Center= 2.1D-01, 2.0D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984509 2 N s Vector 2 Occ=2.000000D+00 E=-1.022525D+01 MO Center= -2.5D-01, -3.5D-01, 7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984796 1 C s Vector 3 Occ=2.000000D+00 E=-8.915189D-01 MO Center= 3.9D-02, 3.3D-03, -2.0D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610339 2 N s 10 -0.205482 2 N s 11 0.197782 2 N s 6 0.150497 1 C s Vector 4 Occ=2.000000D+00 E=-5.862696D-01 MO Center= 8.2D-02, 6.4D-02, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.336535 1 C s 14 0.336784 2 N pz 15 -0.279566 2 N s 18 0.264931 2 N pz 19 -0.222891 3 H s 20 -0.173357 3 H s 2 0.162042 1 C s Vector 5 Occ=2.000000D+00 E=-3.648279D-01 MO Center= -8.9D-02, -1.5D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.495372 1 C s 15 -0.390300 2 N s 17 -0.198161 2 N py 13 -0.192377 2 N py 4 -0.181297 1 C py 16 -0.178008 2 N px 14 -0.176268 2 N pz 12 -0.173031 2 N px 18 -0.173255 2 N pz 3 -0.157343 1 C px Vector 6 Occ=2.000000D+00 E=-3.311752D-01 MO Center= 6.0D-02, 2.3D-02, -7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.340012 2 N px 12 0.312805 2 N px 17 -0.297385 2 N py 13 -0.273589 2 N py 3 0.219516 1 C px 7 0.200789 1 C px 4 -0.191996 1 C py 8 -0.175617 1 C py Vector 7 Occ=2.000000D+00 E=-3.137620D-01 MO Center= -3.4D-02, -1.0D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.568061 1 C s 5 0.357800 1 C pz 17 0.274133 2 N py 13 0.244070 2 N py 16 0.237049 2 N px 9 0.222231 1 C pz 12 0.210824 2 N px Vector 8 Occ=0.000000D+00 E=-7.013840D-02 MO Center= -1.0D-01, -1.7D-01, 6.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.467988 3 H s 15 0.425526 2 N s 8 -0.353709 1 C py 4 -0.320320 1 C py 7 -0.316086 1 C px 3 -0.284021 1 C px 9 -0.248266 1 C pz 17 0.211068 2 N py 16 0.181491 2 N px 19 -0.178971 3 H s Vector 9 Occ=0.000000D+00 E=-2.272784D-02 MO Center= -1.1D-01, -1.8D-01, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.454715 1 C px 8 -0.397708 1 C py 16 -0.371629 2 N px 3 0.347460 1 C px 17 0.325038 2 N py 4 -0.303900 1 C py 12 -0.259037 2 N px 13 0.226562 2 N py Vector 10 Occ=0.000000D+00 E= 6.853899D-02 MO Center= -4.4D-02, -6.5D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.124215 3 H s 15 -0.850308 2 N s 18 0.501195 2 N pz 9 -0.321315 1 C pz 17 0.291318 2 N py 16 0.268364 2 N px 14 0.263000 2 N pz 5 -0.213403 1 C pz 13 0.160202 2 N py Vector 11 Occ=0.000000D+00 E= 3.367145D-01 MO Center= -1.6D-01, -2.4D-01, 4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.439523 1 C s 15 -1.374105 2 N s 9 -1.275494 1 C pz 18 -1.080240 2 N pz 8 0.665359 1 C py 7 0.547416 1 C px 20 -0.488957 3 H s 17 0.395968 2 N py 14 -0.326684 2 N pz 16 0.317083 2 N px Vector 12 Occ=0.000000D+00 E= 6.870842D-01 MO Center= -2.7D-01, -3.6D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.025510 1 C pz 5 0.941840 1 C pz 19 -0.548319 3 H s 15 -0.507870 2 N s 20 0.482751 3 H s 6 0.303533 1 C s 2 -0.184375 1 C s Vector 13 Occ=0.000000D+00 E= 7.280373D-01 MO Center= -2.7D-01, -3.7D-01, 7.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.804632 1 C px 3 0.787117 1 C px 8 0.703757 1 C py 4 -0.688438 1 C py Vector 14 Occ=0.000000D+00 E= 7.294986D-01 MO Center= -2.8D-01, -4.0D-01, 7.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.835269 1 C py 4 0.795920 1 C py 7 -0.726735 1 C px 3 0.693547 1 C px 15 0.317156 2 N s 6 -0.152451 1 C s Vector 15 Occ=0.000000D+00 E= 8.616510D-01 MO Center= -1.5D-02, -4.0D-02, -8.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.044177 3 H s 20 -1.016329 3 H s 9 -0.557009 1 C pz 5 0.502128 1 C pz 14 0.342705 2 N pz 2 0.277450 1 C s 6 -0.179507 1 C s Vector 16 Occ=0.000000D+00 E= 1.085794D+00 MO Center= 2.1D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.845750 2 N px 12 0.784769 2 N px 17 0.739720 2 N py 13 -0.686384 2 N py 7 0.290327 1 C px 8 -0.253929 1 C py Vector 17 Occ=0.000000D+00 E= 1.092431D+00 MO Center= 1.7D-01, 1.5D-01, -3.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.234935 1 C s 17 0.833976 2 N py 16 0.715810 2 N px 2 -0.670786 1 C s 13 -0.656980 2 N py 12 -0.568123 2 N px 9 -0.506296 1 C pz 18 -0.502841 2 N pz 20 -0.392867 3 H s 15 -0.383192 2 N s center of mass -------------- x = -0.00492014 y = -0.09795182 z = 0.04644236 moments of inertia (a.u.) ------------------ 46.833890702385 -5.842983342526 12.053746482317 -5.842983342526 44.472972814701 15.009909044592 12.053746482317 15.009909044592 11.929232545116 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.134608 -0.033778 -0.033778 -0.067053 1 0 1 0 -0.123755 0.599760 0.599760 -1.323275 1 0 0 1 -0.974054 -0.069668 -0.069668 -0.834719 2 2 0 0 -9.148267 -5.770218 -5.770218 2.392170 2 1 1 0 -0.161776 -1.544773 -1.544773 2.927770 2 1 0 1 0.606063 3.317756 3.317756 -6.029450 2 0 2 0 -9.208491 -6.455191 -6.455191 3.701891 2 0 1 1 0.720352 4.143416 4.143416 -7.566480 2 0 0 2 -7.037907 -15.613106 -15.613106 24.188305 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.468462 -0.667617 1.328492 -0.062105 -0.075636 0.149556 2 N 0.391960 0.383148 -0.836591 0.077829 0.091447 -0.079541 3 H -0.000004 0.000396 -2.949535 -0.015724 -0.015811 -0.070015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.826201 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 44.7 Time prior to 1st pass: 44.7 #quartets = 2.992D+03 #integrals = 2.247D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7859457218 -1.13D+02 3.97D-03 5.48D-03 44.9 d= 0,ls=0.0,diis 2 -92.7860132906 -6.76D-05 3.75D-03 6.56D-03 45.0 d= 0,ls=0.0,diis 3 -92.7853739348 6.39D-04 2.64D-03 1.13D-02 45.0 d= 0,ls=0.0,diis 4 -92.7866967540 -1.32D-03 3.74D-04 1.60D-04 45.1 d= 0,ls=0.0,diis 5 -92.7867195312 -2.28D-05 1.68D-05 1.33D-07 45.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7867195566 -2.54D-08 3.28D-06 1.53D-08 45.1 d= 0,ls=0.0,diis 7 -92.7867195586 -1.92D-09 9.41D-07 8.11D-11 45.1 Total DFT energy = -92.786719558552 One electron energy = -164.189964128729 Coulomb energy = 63.835030543700 Exchange-Corr. energy = -12.334994500434 Nuclear repulsion energy = 19.903208526911 Numeric. integr. density = 13.999999174935 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430680D+01 MO Center= 1.1D-01, 7.4D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984314 2 N s Vector 2 Occ=2.000000D+00 E=-1.025331D+01 MO Center= -8.6D-02, -1.8D-01, 9.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984935 1 C s Vector 3 Occ=2.000000D+00 E=-8.494017D-01 MO Center= 4.3D-02, -2.8D-04, -4.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.626956 2 N s 10 -0.214594 2 N s 11 0.210493 2 N s 6 0.158349 1 C s Vector 4 Occ=2.000000D+00 E=-6.182647D-01 MO Center= 3.5D-02, -1.0D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.379114 1 C s 14 0.334629 2 N pz 18 0.266997 2 N pz 19 -0.219972 3 H s 2 0.181045 1 C s 15 -0.158090 2 N s 1 -0.151688 1 C s Vector 5 Occ=2.000000D+00 E=-3.574282D-01 MO Center= -1.1D-01, -2.0D-01, 8.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686576 1 C s 15 -0.343636 2 N s 5 0.274209 1 C pz 18 -0.219161 2 N pz 14 -0.218034 2 N pz 2 0.164919 1 C s 1 -0.161313 1 C s 9 0.160089 1 C pz Vector 6 Occ=2.000000D+00 E=-3.069815D-01 MO Center= 5.3D-02, -2.8D-03, -9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.335925 2 N py 16 0.329990 2 N px 13 -0.298604 2 N py 12 0.293329 2 N px 4 -0.200941 1 C py 3 0.197390 1 C px 8 -0.195249 1 C py 7 0.191799 1 C px Vector 7 Occ=2.000000D+00 E=-3.065007D-01 MO Center= 1.2D-01, 6.3D-02, -1.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.330139 2 N px 17 0.325765 2 N py 12 0.292631 2 N px 13 0.288625 2 N py 6 0.177931 1 C s 5 0.173218 1 C pz 7 0.172811 1 C px 3 0.170339 1 C px 8 0.165299 1 C py 4 0.160890 1 C py Vector 8 Occ=0.000000D+00 E=-6.268234D-02 MO Center= -6.5D-03, -8.1D-02, 4.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.399800 1 C px 8 0.389736 1 C py 3 0.337958 1 C px 4 0.330938 1 C py 16 -0.286346 2 N px 17 -0.283218 2 N py 15 -0.232972 2 N s 12 -0.214937 2 N px 13 -0.211222 2 N py 20 0.196122 3 H s Vector 9 Occ=0.000000D+00 E=-5.422707D-02 MO Center= -2.7D-02, -1.0D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.407624 1 C py 7 0.400421 1 C px 4 -0.336084 1 C py 3 0.330144 1 C px 17 0.321557 2 N py 16 -0.315875 2 N px 13 0.236258 2 N py 12 -0.232083 2 N px Vector 10 Occ=0.000000D+00 E= 6.633682D-02 MO Center= -4.1D-02, -5.8D-02, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.193300 3 H s 15 1.186326 2 N s 9 0.367950 1 C pz 18 -0.315854 2 N pz 5 0.305138 1 C pz 19 -0.190518 3 H s 16 -0.169993 2 N px 6 -0.161617 1 C s 17 -0.155247 2 N py Vector 11 Occ=0.000000D+00 E= 2.627605D-01 MO Center= -4.4D-02, -9.9D-02, -5.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.122098 2 N pz 9 1.052511 1 C pz 20 1.021231 3 H s 6 -0.948640 1 C s 15 0.508957 2 N s 14 0.398074 2 N pz 5 0.346250 1 C pz 8 -0.206008 1 C py 7 -0.169881 1 C px Vector 12 Occ=0.000000D+00 E= 6.712623D-01 MO Center= -1.3D-01, -2.2D-01, 8.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.431802 1 C pz 5 -0.918667 1 C pz 15 0.742357 2 N s 6 -0.600654 1 C s 18 0.542051 2 N pz 19 0.465355 3 H s 20 -0.237098 3 H s Vector 13 Occ=0.000000D+00 E= 7.231608D-01 MO Center= -1.1D-01, -2.0D-01, 9.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.761467 1 C px 8 -0.751089 1 C py 3 0.744206 1 C px 4 0.731455 1 C py Vector 14 Occ=0.000000D+00 E= 7.247129D-01 MO Center= -9.2D-02, -1.8D-01, 9.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.754955 1 C py 4 -0.745196 1 C py 7 -0.741614 1 C px 3 0.732028 1 C px Vector 15 Occ=0.000000D+00 E= 9.153547D-01 MO Center= 2.7D-02, 5.3D-03, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.134586 3 H s 20 -0.890586 3 H s 14 0.489786 2 N pz 5 0.379963 1 C pz 9 -0.335171 1 C pz 2 0.268292 1 C s 6 -0.221412 1 C s Vector 16 Occ=0.000000D+00 E= 1.081400D+00 MO Center= 1.1D-01, 7.4D-02, -5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.777287 2 N py 16 -0.763545 2 N px 13 -0.743701 2 N py 12 0.730552 2 N px 8 -0.245558 1 C py 7 0.241217 1 C px Vector 17 Occ=0.000000D+00 E= 1.082154D+00 MO Center= 1.3D-01, 8.3D-02, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.764189 2 N px 17 -0.759122 2 N py 12 0.708029 2 N px 13 0.699165 2 N py 6 -0.609857 1 C s 2 0.401688 1 C s 9 0.242078 1 C pz 18 0.227146 2 N pz 7 0.205186 1 C px 8 0.192558 1 C py center of mass -------------- x = 0.03962909 y = -0.07514609 z = 0.12418863 moments of inertia (a.u.) ------------------ 59.410461323096 -1.157473145890 6.553688021379 -1.157473145890 58.884273440157 8.592411914401 6.553688021379 8.592411914401 2.386724223149 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.113383 -0.324160 -0.324160 0.534936 1 0 1 0 -0.079446 0.467748 0.467748 -1.014942 1 0 0 1 -0.858963 -0.537267 -0.537267 0.215570 2 2 0 0 -9.065761 -4.776017 -4.776017 0.486272 2 1 1 0 -0.000314 -0.269392 -0.269392 0.538471 2 1 0 1 0.178490 1.694353 1.694353 -3.210216 2 0 2 0 -9.058301 -4.931382 -4.931382 0.804462 2 0 1 1 0.191669 2.307075 2.307075 -4.422481 2 0 0 2 -6.969888 -20.234673 -20.234673 33.499458 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.162981 -0.333204 1.711962 -0.032092 -0.040284 0.235624 2 N 0.216100 0.140567 -1.015242 0.032511 0.040247 -0.223551 3 H 0.000120 0.000313 -2.949503 -0.000419 0.000037 -0.012072 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.786720 string: sum0,sum0_old= 0.63838423673781763 0.75279306954897740 1 T 0.10000000000000002 3 @zts 5 0.030549 0.210578 -92.9066825 -92.7297863 -92.8817133 -92.7268169 -92.8093091 string: Path Energy # 5 string: 1 -92.906682492969779 string: 2 -92.873219680987887 string: 3 -92.832500302985949 string: 4 -92.757480081300244 string: 5 -92.771970964558761 string: 6 -92.729786282710435 string: 7 -92.726816916110735 string: 8 -92.826201267853108 string: 9 -92.786719558552377 string: 10 -92.881713271394148 string: iteration # 6 string: = 8.0871493356116361E-002 string: = 0.44227366405435803 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 45.3 Time prior to 1st pass: 45.3 #quartets = 3.069D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8835130070 -1.16D+02 5.77D-03 1.22D-02 46.0 d= 0,ls=0.0,diis 2 -92.8847542363 -1.24D-03 2.68D-03 2.77D-03 46.2 d= 0,ls=0.0,diis 3 -92.8844808047 2.73D-04 1.87D-03 5.30D-03 46.3 d= 0,ls=0.0,diis 4 -92.8850166480 -5.36D-04 4.46D-04 3.95D-04 46.3 d= 0,ls=0.0,diis 5 -92.8850629885 -4.63D-05 2.58D-05 2.42D-07 46.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8850630268 -3.83D-08 5.90D-06 2.99D-08 46.4 d= 0,ls=0.0,diis 7 -92.8850630307 -3.88D-09 4.29D-07 2.68D-11 46.4 Total DFT energy = -92.885063030664 One electron energy = -170.346439719888 Coulomb energy = 66.943328700167 Exchange-Corr. energy = -12.507124573029 Nuclear repulsion energy = 23.025172562086 Numeric. integr. density = 13.999999911134 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429569D+01 MO Center= 1.1D-01, 1.3D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984741 2 N s Vector 2 Occ=2.000000D+00 E=-1.018905D+01 MO Center= -1.8D-01, -2.3D-01, -5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984667 1 C s Vector 3 Occ=2.000000D+00 E=-9.272238D-01 MO Center= 3.7D-03, -6.9D-03, 1.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.558015 2 N s 10 -0.191803 2 N s 11 0.192030 2 N s 6 0.184645 1 C s 14 -0.173572 2 N pz 2 0.172142 1 C s 5 0.172252 1 C pz 1 -0.150810 1 C s Vector 4 Occ=2.000000D+00 E=-6.000992D-01 MO Center= -8.5D-02, -1.1D-01, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.414324 1 C s 5 -0.300401 1 C pz 19 0.286908 3 H s 15 -0.282068 2 N s 20 0.155698 3 H s 9 -0.152787 1 C pz Vector 5 Occ=2.000000D+00 E=-3.816760D-01 MO Center= 1.3D-01, 1.5D-01, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523192 2 N s 14 0.257133 2 N pz 5 -0.231850 1 C pz 6 -0.223752 1 C s 13 0.223829 2 N py 18 0.210422 2 N pz 17 0.196773 2 N py 12 0.179617 2 N px 16 0.157818 2 N px Vector 6 Occ=2.000000D+00 E=-3.541799D-01 MO Center= -2.3D-02, -4.1D-02, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.298414 2 N px 3 0.275633 1 C px 16 0.274494 2 N px 7 0.260332 1 C px 13 -0.237559 2 N py 4 -0.219424 1 C py 17 -0.218517 2 N py 8 -0.207244 1 C py Vector 7 Occ=2.000000D+00 E=-3.466483D-01 MO Center= -1.0D-01, -1.4D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.340700 2 N pz 18 0.294224 2 N pz 4 -0.263219 1 C py 15 0.246936 2 N s 8 -0.236898 1 C py 3 -0.210100 1 C px 7 -0.188402 1 C px 13 -0.163291 2 N py 17 -0.154097 2 N py Vector 8 Occ=0.000000D+00 E=-4.540801D-02 MO Center= -1.3D-01, -1.7D-01, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.643663 1 C s 20 -0.546678 3 H s 17 0.389147 2 N py 8 -0.317112 1 C py 16 0.309106 2 N px 13 0.299559 2 N py 7 -0.253394 1 C px 4 -0.248933 1 C py 12 0.238122 2 N px 3 -0.198331 1 C px Vector 9 Occ=0.000000D+00 E= 7.949432D-03 MO Center= -5.6D-02, -8.0D-02, -6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.500965 1 C px 16 -0.472577 2 N px 8 -0.398805 1 C py 17 0.376206 2 N py 12 -0.313270 2 N px 3 0.310790 1 C px 13 0.249386 2 N py 4 -0.247412 1 C py Vector 10 Occ=0.000000D+00 E= 1.578666D-01 MO Center= 2.3D-02, 2.9D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.827972 3 H s 6 -1.586972 1 C s 9 0.614197 1 C pz 8 -0.486241 1 C py 7 -0.383662 1 C px 18 -0.358321 2 N pz 15 0.273730 2 N s 5 0.264036 1 C pz 17 0.189296 2 N py 14 -0.168860 2 N pz Vector 11 Occ=0.000000D+00 E= 3.421323D-01 MO Center= -6.8D-02, -9.3D-02, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.349898 2 N s 9 2.287657 1 C pz 6 1.416687 1 C s 20 1.199794 3 H s 18 1.034688 2 N pz 8 0.500272 1 C py 7 0.410995 1 C px 17 0.406674 2 N py 16 0.329506 2 N px 14 0.172401 2 N pz Vector 12 Occ=0.000000D+00 E= 6.989167D-01 MO Center= -2.0D-01, -2.5D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.839506 1 C px 3 0.823198 1 C px 8 0.668308 1 C py 4 -0.655326 1 C py Vector 13 Occ=0.000000D+00 E= 7.210288D-01 MO Center= -3.5D-01, -4.4D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.827904 1 C py 8 -0.784937 1 C py 3 0.659258 1 C px 7 -0.622422 1 C px 20 0.447514 3 H s 9 0.439068 1 C pz 15 -0.262601 2 N s 18 0.227547 2 N pz 6 0.218517 1 C s 17 0.182185 2 N py Vector 14 Occ=0.000000D+00 E= 7.830503D-01 MO Center= -2.4D-01, -3.0D-01, -5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.686124 1 C pz 5 -0.747403 1 C pz 19 0.750778 3 H s 15 -0.558629 2 N s 20 0.458243 3 H s 6 -0.430179 1 C s 14 -0.279735 2 N pz 8 -0.156447 1 C py Vector 15 Occ=0.000000D+00 E= 9.256121D-01 MO Center= -1.2D-02, -2.1D-02, -6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.913262 3 H s 19 0.893783 3 H s 5 0.848402 1 C pz 18 0.806183 2 N pz 6 0.540773 1 C s 15 -0.470712 2 N s 2 0.466454 1 C s 9 -0.206204 1 C pz 13 0.160526 2 N py Vector 16 Occ=0.000000D+00 E= 1.119654D+00 MO Center= 2.3D-01, 2.8D-01, 6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.090588 1 C s 18 0.867481 2 N pz 17 0.715100 2 N py 14 -0.667564 2 N pz 13 -0.612971 2 N py 16 0.574104 2 N px 12 -0.491688 2 N px 15 -0.445864 2 N s 2 -0.351095 1 C s 9 0.328264 1 C pz Vector 17 Occ=0.000000D+00 E= 1.123764D+00 MO Center= 1.2D-01, 1.3D-01, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.917235 2 N px 12 -0.814707 2 N px 17 -0.730187 2 N py 13 0.648566 2 N py 7 -0.335027 1 C px 8 0.266706 1 C py center of mass -------------- x = -0.04216673 y = -0.07328623 z = -0.00162423 moments of inertia (a.u.) ------------------ 41.172515368476 -2.435109720277 -7.454676214735 -2.435109720277 40.157315512349 -9.097184823494 -7.454676214735 -9.097184823494 4.975297853956 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.011911 0.278979 0.278979 -0.569870 1 0 1 0 -0.008122 0.490967 0.490967 -0.990056 1 0 0 1 -0.977708 0.254606 0.254606 -1.486920 2 2 0 0 -8.621579 -4.817774 -4.817774 1.013969 2 1 1 0 -0.033824 -0.646519 -0.646519 1.259213 2 1 0 1 -0.265258 -1.996679 -1.996679 3.728100 2 0 2 0 -8.633052 -5.101563 -5.101563 1.570074 2 0 1 1 -0.322153 -2.435871 -2.435871 4.549589 2 0 0 2 -7.332256 -15.367709 -15.367709 23.403161 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.341746 -0.442414 -1.029704 -0.045474 -0.056474 -0.092624 2 N 0.211534 0.237755 1.091571 0.033378 0.041402 0.075313 3 H -0.000131 0.000146 -2.949699 0.012095 0.015072 0.017311 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.885063 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 46.6 Time prior to 1st pass: 46.6 #quartets = 3.077D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8354508363 -1.17D+02 1.95D-03 1.32D-03 46.7 d= 0,ls=0.0,diis 2 -92.8355868825 -1.36D-04 8.92D-04 2.89D-04 46.8 d= 0,ls=0.0,diis 3 -92.8355876066 -7.24D-07 5.15D-04 3.00D-04 46.8 d= 0,ls=0.0,diis 4 -92.8356132240 -2.56D-05 1.90D-04 6.26D-05 46.8 d= 0,ls=0.0,diis 5 -92.8356204980 -7.27D-06 1.86D-05 8.03D-08 46.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8356205164 -1.84D-08 2.17D-06 1.40D-09 46.9 d= 0,ls=0.0,diis 7 -92.8356205168 -3.80D-10 3.32D-07 2.14D-11 46.9 Total DFT energy = -92.835620516808 One electron energy = -172.345695173185 Coulomb energy = 67.981640218044 Exchange-Corr. energy = -12.533016675971 Nuclear repulsion energy = 24.061451114304 Numeric. integr. density = 14.000000088186 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428008D+01 MO Center= 2.1D-01, 2.3D-01, 4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984795 2 N s Vector 2 Occ=2.000000D+00 E=-1.017870D+01 MO Center= -3.0D-01, -3.9D-01, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984640 1 C s Vector 3 Occ=2.000000D+00 E=-9.742154D-01 MO Center= 9.0D-03, -1.1D-02, 4.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.520858 2 N s 11 0.195084 2 N s 10 -0.193092 2 N s 2 0.178037 1 C s 1 -0.156659 1 C s Vector 4 Occ=2.000000D+00 E=-5.291772D-01 MO Center= -1.3D-01, -1.7D-01, -8.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.436882 1 C s 15 -0.376224 2 N s 5 -0.292190 1 C pz 19 0.253157 3 H s 20 0.208929 3 H s 9 -0.166119 1 C pz Vector 5 Occ=2.000000D+00 E=-3.936272D-01 MO Center= 1.1D-01, 1.1D-01, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.457286 2 N s 6 -0.315309 1 C s 13 0.279475 2 N py 17 0.244829 2 N py 12 0.224601 2 N px 16 0.196536 2 N px 5 -0.191099 1 C pz Vector 6 Occ=2.000000D+00 E=-3.764456D-01 MO Center= -1.7D-02, -4.4D-02, 4.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.305420 2 N px 3 0.276044 1 C px 16 0.274463 2 N px 13 -0.245185 2 N py 7 0.234515 1 C px 4 -0.221602 1 C py 17 -0.220333 2 N py 8 -0.188263 1 C py Vector 7 Occ=2.000000D+00 E=-3.426797D-01 MO Center= -4.7D-02, -8.4D-02, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.406944 2 N pz 18 0.360855 2 N pz 15 0.315047 2 N s 4 -0.267133 1 C py 6 0.265462 1 C s 3 -0.215748 1 C px 8 -0.167322 1 C py Vector 8 Occ=0.000000D+00 E=-8.348654D-02 MO Center= -8.3D-02, -1.2D-01, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683551 1 C s 20 -0.672695 3 H s 17 0.280804 2 N py 18 -0.262397 2 N pz 19 -0.233595 3 H s 13 0.230170 2 N py 16 0.222441 2 N px 14 -0.205789 2 N pz 12 0.182436 2 N px 8 -0.174428 1 C py Vector 9 Occ=0.000000D+00 E= 4.412550D-02 MO Center= -1.0D-01, -1.5D-01, -8.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.546691 1 C px 16 -0.499553 2 N px 8 -0.438872 1 C py 17 0.401031 2 N py 3 0.307772 1 C px 12 -0.307519 2 N px 4 -0.247073 1 C py 13 0.246870 2 N py Vector 10 Occ=0.000000D+00 E= 1.357061D-01 MO Center= -6.9D-02, -9.6D-02, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.344444 3 H s 9 0.869668 1 C pz 6 -0.791443 1 C s 8 -0.447724 1 C py 18 -0.410271 2 N pz 5 0.375602 1 C pz 7 -0.349538 1 C px 17 0.253349 2 N py 16 0.198720 2 N px 4 -0.182657 1 C py Vector 11 Occ=0.000000D+00 E= 3.506752D-01 MO Center= -3.7D-01, -4.7D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.583386 2 N s 6 -2.331409 1 C s 9 -1.522705 1 C pz 8 -1.196670 1 C py 7 -0.977969 1 C px 18 -0.752126 2 N pz 17 -0.607094 2 N py 16 -0.495911 2 N px Vector 12 Occ=0.000000D+00 E= 6.962430D-01 MO Center= -3.2D-01, -4.2D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.828053 1 C px 3 0.817530 1 C px 8 0.664743 1 C py 4 -0.656296 1 C py Vector 13 Occ=0.000000D+00 E= 7.403871D-01 MO Center= -5.0D-01, -6.4D-01, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952213 1 C pz 4 0.717041 1 C py 20 0.703740 3 H s 8 -0.692810 1 C py 3 0.570122 1 C px 7 -0.545350 1 C px 5 -0.484215 1 C pz 15 -0.236311 2 N s 17 0.204579 2 N py 2 -0.193482 1 C s Vector 14 Occ=0.000000D+00 E= 8.426030D-01 MO Center= 4.3D-02, 4.9D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.213365 3 H s 19 -1.082736 3 H s 6 -0.888902 1 C s 5 -0.480551 1 C pz 18 -0.467604 2 N pz 15 0.430754 2 N s 17 -0.279954 2 N py 4 -0.243034 1 C py 16 -0.230056 2 N px 9 0.228317 1 C pz Vector 15 Occ=0.000000D+00 E= 8.950786D-01 MO Center= -1.5D-02, -3.8D-02, -1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.443154 1 C s 15 -0.976374 2 N s 18 0.848611 2 N pz 5 0.822419 1 C pz 17 0.686262 2 N py 19 -0.587852 3 H s 16 0.560562 2 N px 9 -0.510413 1 C pz 4 0.340167 1 C py 8 0.304833 1 C py Vector 16 Occ=0.000000D+00 E= 1.132242D+00 MO Center= 2.1D-01, 2.3D-01, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.943191 2 N px 12 -0.812227 2 N px 17 -0.757173 2 N py 13 0.652038 2 N py 7 -0.388487 1 C px 8 0.311869 1 C py Vector 17 Occ=0.000000D+00 E= 1.138193D+00 MO Center= 1.1D-01, 1.1D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.193495 2 N pz 14 -0.940352 2 N pz 2 0.548644 1 C s 8 0.328348 1 C py 20 0.312593 3 H s 7 0.263028 1 C px 19 -0.259195 3 H s 15 -0.217338 2 N s 13 0.154845 2 N py 6 -0.151499 1 C s center of mass -------------- x = -0.04938719 y = -0.10222917 z = -0.05019849 moments of inertia (a.u.) ------------------ 32.284303661657 -7.273938797068 -9.157264841952 -7.273938797068 29.323624390798 -11.075923264427 -9.157264841952 -11.075923264427 14.847577278029 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.029458 0.319115 0.319115 -0.667687 1 0 1 0 -0.024116 0.678572 0.678572 -1.381261 1 0 0 1 -0.888371 0.627017 0.627017 -2.142405 2 2 0 0 -8.845889 -5.925160 -5.925160 3.004431 2 1 1 0 -0.285419 -1.995157 -1.995157 3.704895 2 1 0 1 -0.585439 -2.598684 -2.598684 4.611929 2 0 2 0 -8.953520 -6.773218 -6.773218 4.592916 2 0 1 1 -0.716645 -3.161620 -3.161620 5.606594 2 0 0 2 -6.901683 -11.470575 -11.470575 16.039468 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.567634 -0.737934 -0.746682 0.012004 0.012530 0.171170 2 N 0.391185 0.435175 0.755336 -0.045952 -0.055552 -0.119263 3 H -0.000183 0.000116 -2.949666 0.033948 0.043023 -0.051906 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.835621 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 47.1 Time prior to 1st pass: 47.1 #quartets = 3.078D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616034 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7663820090 -1.17D+02 2.79D-03 2.52D-03 47.2 d= 0,ls=0.0,diis 2 -92.7667426014 -3.61D-04 1.56D-03 8.25D-04 47.3 d= 0,ls=0.0,diis 3 -92.7667165509 2.61D-05 9.45D-04 1.17D-03 47.3 d= 0,ls=0.0,diis 4 -92.7668327404 -1.16D-04 3.32D-04 8.08D-05 47.3 d= 0,ls=0.0,diis 5 -92.7668443456 -1.16D-05 3.66D-05 5.39D-07 47.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7668444487 -1.03D-07 4.79D-06 4.84D-09 47.4 d= 0,ls=0.0,diis 7 -92.7668444500 -1.25D-09 8.39D-07 7.68D-11 47.4 Total DFT energy = -92.766844449960 One electron energy = -172.584948927993 Coulomb energy = 68.089731952174 Exchange-Corr. energy = -12.517909854744 Nuclear repulsion energy = 24.246282380603 Numeric. integr. density = 13.999999738724 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428548D+01 MO Center= 2.7D-01, 3.0D-01, 1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984809 2 N s Vector 2 Occ=2.000000D+00 E=-1.017684D+01 MO Center= -3.9D-01, -5.0D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984579 1 C s Vector 3 Occ=2.000000D+00 E=-1.001798D+00 MO Center= 9.6D-03, -1.4D-02, -1.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.526582 2 N s 10 -0.194975 2 N s 11 0.193942 2 N s 2 0.176142 1 C s 4 0.170108 1 C py 1 -0.155645 1 C s Vector 4 Occ=2.000000D+00 E=-4.829329D-01 MO Center= -8.8D-02, -1.2D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.349797 2 N s 6 -0.306271 1 C s 5 0.287963 1 C pz 20 -0.268106 3 H s 19 -0.224768 3 H s 14 0.219750 2 N pz 9 0.188897 1 C pz 18 0.176908 2 N pz Vector 5 Occ=2.000000D+00 E=-4.114870D-01 MO Center= 2.0D-01, 2.1D-01, 7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595863 2 N s 6 -0.436222 1 C s 13 0.269566 2 N py 12 0.217825 2 N px 17 0.214812 2 N py 16 0.173022 2 N px 2 -0.164816 1 C s Vector 6 Occ=2.000000D+00 E=-3.882930D-01 MO Center= 6.4D-05, -2.7D-02, 2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.313168 2 N px 16 0.286094 2 N px 3 0.268642 1 C px 13 -0.253767 2 N py 17 -0.231828 2 N py 4 -0.217686 1 C py 7 0.212999 1 C px 8 -0.172597 1 C py Vector 7 Occ=2.000000D+00 E=-3.284882D-01 MO Center= -2.2D-01, -3.0D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.543491 1 C s 4 -0.305353 1 C py 14 0.282940 2 N pz 18 0.282486 2 N pz 3 -0.247660 1 C px 13 0.181494 2 N py 17 0.161630 2 N py 12 0.150988 2 N px Vector 8 Occ=0.000000D+00 E=-1.197416D-01 MO Center= -1.7D-02, -3.2D-02, -9.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.760162 3 H s 6 -0.516206 1 C s 18 0.339296 2 N pz 14 0.286782 2 N pz 19 0.285321 3 H s Vector 9 Occ=0.000000D+00 E= 5.673732D-02 MO Center= -1.5D-01, -2.1D-01, -5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.557469 1 C px 16 -0.495195 2 N px 8 -0.451729 1 C py 17 0.401267 2 N py 3 0.316803 1 C px 12 -0.300760 2 N px 4 -0.256712 1 C py 13 0.243712 2 N py Vector 10 Occ=0.000000D+00 E= 7.039901D-02 MO Center= -1.8D-01, -2.4D-01, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.835614 1 C pz 20 0.641839 3 H s 18 -0.535163 2 N pz 5 0.430950 1 C pz 14 -0.276628 2 N pz 6 -0.266708 1 C s 8 -0.234973 1 C py 7 -0.178828 1 C px Vector 11 Occ=0.000000D+00 E= 3.839844D-01 MO Center= -5.0D-01, -6.4D-01, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.688890 2 N s 6 2.561964 1 C s 8 1.670931 1 C py 7 1.363330 1 C px 17 0.802651 2 N py 9 0.674192 1 C pz 16 0.655233 2 N px 20 -0.508652 3 H s 18 0.348575 2 N pz Vector 12 Occ=0.000000D+00 E= 6.995667D-01 MO Center= -4.1D-01, -5.3D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.818957 1 C px 3 0.810507 1 C px 8 0.663618 1 C py 4 -0.656771 1 C py Vector 13 Occ=0.000000D+00 E= 7.266283D-01 MO Center= -3.5D-01, -4.5D-01, -3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.077499 1 C pz 20 1.031241 3 H s 5 -0.785572 1 C pz 19 -0.536825 3 H s 4 0.394241 1 C py 8 -0.375061 1 C py 3 0.308580 1 C px 7 -0.288994 1 C px 17 0.159496 2 N py 15 -0.156146 2 N s Vector 14 Occ=0.000000D+00 E= 8.622758D-01 MO Center= -9.6D-02, -1.4D-01, -2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.768648 1 C s 15 -1.181124 2 N s 17 0.966557 2 N py 16 0.790064 2 N px 4 0.721922 1 C py 3 0.591660 1 C px 20 -0.586835 3 H s 18 0.493916 2 N pz 5 0.481570 1 C pz 19 0.314193 3 H s Vector 15 Occ=0.000000D+00 E= 8.795001D-01 MO Center= -1.1D-01, -1.4D-01, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.080999 3 H s 15 0.789853 2 N s 20 -0.787693 3 H s 8 -0.517274 1 C py 5 -0.514266 1 C pz 6 -0.460913 1 C s 17 -0.438148 2 N py 9 0.428884 1 C pz 18 -0.424941 2 N pz 7 -0.413217 1 C px Vector 16 Occ=0.000000D+00 E= 1.109488D+00 MO Center= 2.7D-01, 3.1D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.028715 2 N pz 14 -0.913205 2 N pz 17 -0.511642 2 N py 9 -0.470824 1 C pz 16 -0.400344 2 N px 13 0.371569 2 N py 12 0.288440 2 N px 2 -0.275144 1 C s Vector 17 Occ=0.000000D+00 E= 1.126855D+00 MO Center= 2.7D-01, 3.0D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.950251 2 N px 12 -0.807224 2 N px 17 -0.770008 2 N py 13 0.654111 2 N py 7 -0.415508 1 C px 8 0.336695 1 C py center of mass -------------- x = -0.06052589 y = -0.12323056 z = -0.09191950 moments of inertia (a.u.) ------------------ 26.873538599307 -12.232845522145 -5.596615128153 -12.232845522145 21.881897752563 -6.703374167321 -5.596615128153 -6.703374167321 24.971759501480 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006570 0.412437 0.412437 -0.818303 1 0 1 0 0.022047 0.843583 0.843583 -1.665120 1 0 0 1 -0.815413 0.944919 0.944919 -2.705251 2 2 0 0 -9.359159 -7.201632 -7.201632 5.044105 2 1 1 0 -0.743727 -3.480216 -3.480216 6.216705 2 1 0 1 -0.509601 -1.691518 -1.691518 2.873436 2 0 2 0 -9.657814 -8.676624 -8.676624 7.695434 2 0 1 1 -0.632803 -2.068513 -2.068513 3.504223 2 0 0 2 -6.130536 -8.253318 -8.253318 10.376100 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.732302 -0.947528 -0.368435 0.113399 0.137289 0.155294 2 N 0.510813 0.574279 0.350720 -0.137888 -0.168536 -0.095282 3 H -0.000181 0.000092 -2.949678 0.024489 0.031247 -0.060012 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 4 energy= -92.766844 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 47.7 Time prior to 1st pass: 47.7 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242690 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1294175 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7715832634 -1.15D+02 3.67D-03 3.46D-03 48.7 d= 0,ls=0.0,diis 2 -92.7724028030 -8.20D-04 1.01D-03 1.80D-04 48.7 d= 0,ls=0.0,diis 3 -92.7724192335 -1.64D-05 4.22D-04 1.20D-04 48.8 d= 0,ls=0.0,diis 4 -92.7724373341 -1.81D-05 1.46D-04 1.29D-05 48.8 d= 0,ls=0.0,diis 5 -92.7724384388 -1.10D-06 8.09D-05 6.19D-06 48.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7724391819 -7.43D-07 1.65D-05 7.82D-08 48.9 d= 0,ls=0.0,diis 7 -92.7724392021 -2.02D-08 2.37D-06 5.11D-10 48.9 Total DFT energy = -92.772439202108 One electron energy = -168.984520591056 Coulomb energy = 66.216792018011 Exchange-Corr. energy = -12.411114794192 Nuclear repulsion energy = 22.406404165128 Numeric. integr. density = 14.000000578843 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431596D+01 MO Center= 3.1D-01, 3.5D-01, -2.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984641 2 N s Vector 2 Occ=2.000000D+00 E=-1.020018D+01 MO Center= -4.6D-01, -5.9D-01, 3.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984677 1 C s Vector 3 Occ=2.000000D+00 E=-9.728254D-01 MO Center= 1.5D-02, -1.3D-02, -6.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.558774 2 N s 10 -0.193662 2 N s 11 0.189550 2 N s 2 0.163490 1 C s 4 0.157898 1 C py Vector 4 Occ=2.000000D+00 E=-4.600163D-01 MO Center= 1.1D-01, 1.2D-01, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.301235 3 H s 15 0.280407 2 N s 14 -0.271588 2 N pz 6 -0.265468 1 C s 18 -0.259499 2 N pz 19 0.192965 3 H s 5 -0.177860 1 C pz 13 0.162533 2 N py Vector 5 Occ=2.000000D+00 E=-4.393712D-01 MO Center= 5.7D-02, 4.1D-02, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.634118 2 N s 6 -0.480362 1 C s 13 0.167510 2 N py Vector 6 Occ=2.000000D+00 E=-3.692227D-01 MO Center= 2.3D-02, -4.5D-03, -2.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.317040 2 N px 16 0.313455 2 N px 13 -0.259125 2 N py 17 -0.256195 2 N py 3 0.247369 1 C px 7 0.212996 1 C px 4 -0.202181 1 C py 8 -0.174087 1 C py Vector 7 Occ=2.000000D+00 E=-3.128979D-01 MO Center= -3.6D-01, -4.7D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.661115 1 C s 4 -0.301598 1 C py 17 0.249662 2 N py 13 0.246316 2 N py 3 -0.244893 1 C px 16 0.205872 2 N px 12 0.202835 2 N px Vector 8 Occ=0.000000D+00 E=-1.213406D-01 MO Center= -1.6D-02, -2.9D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.810359 3 H s 18 0.338497 2 N pz 19 0.302563 3 H s 14 0.268660 2 N pz 9 0.258372 1 C pz 15 -0.255185 2 N s 6 -0.228353 1 C s 5 0.223138 1 C pz Vector 9 Occ=0.000000D+00 E= 5.841288D-04 MO Center= -2.0D-01, -2.8D-01, 5.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.675869 1 C pz 18 -0.559785 2 N pz 5 0.428530 1 C pz 14 -0.359951 2 N pz Vector 10 Occ=0.000000D+00 E= 1.568007D-02 MO Center= -2.0D-01, -2.7D-01, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.502108 1 C px 16 -0.433224 2 N px 8 -0.410386 1 C py 17 0.354085 2 N py 3 0.339724 1 C px 12 -0.291397 2 N px 4 -0.277665 1 C py 13 0.238166 2 N py Vector 11 Occ=0.000000D+00 E= 3.846924D-01 MO Center= -4.7D-01, -6.1D-01, 7.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.215055 2 N s 6 2.069864 1 C s 8 1.573393 1 C py 7 1.284060 1 C px 17 0.903208 2 N py 16 0.735862 2 N px 20 -0.319940 3 H s 13 0.175407 2 N py Vector 12 Occ=0.000000D+00 E= 7.116977D-01 MO Center= -4.9D-01, -6.3D-01, 4.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.827190 1 C px 3 0.808246 1 C px 8 0.676084 1 C py 4 -0.660600 1 C py Vector 13 Occ=0.000000D+00 E= 7.256233D-01 MO Center= -3.0D-01, -3.9D-01, -3.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.991997 3 H s 9 0.956841 1 C pz 5 -0.787439 1 C pz 19 -0.618203 3 H s 4 0.332322 1 C py 8 -0.279523 1 C py 3 0.258115 1 C px 17 0.227361 2 N py 7 -0.212057 1 C px 16 0.186789 2 N px Vector 14 Occ=0.000000D+00 E= 7.572897D-01 MO Center= -3.7D-01, -4.8D-01, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.714003 1 C pz 5 -0.652646 1 C pz 4 -0.616518 1 C py 3 -0.515085 1 C px 17 -0.448482 2 N py 19 0.436969 3 H s 6 -0.422275 1 C s 15 0.376178 2 N s 16 -0.369982 2 N px 20 -0.303751 3 H s Vector 15 Occ=0.000000D+00 E= 8.714310D-01 MO Center= -2.1D-01, -2.7D-01, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.909671 3 H s 20 -0.912582 3 H s 4 0.557314 1 C py 3 0.450971 1 C px 18 -0.419226 2 N pz 6 0.404280 1 C s 8 -0.353013 1 C py 7 -0.284435 1 C px 5 -0.264572 1 C pz 14 0.252463 2 N pz Vector 16 Occ=0.000000D+00 E= 1.096411D+00 MO Center= 3.1D-03, -2.8D-02, -6.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.101096 1 C s 6 -0.842640 1 C s 18 -0.783249 2 N pz 14 0.714283 2 N pz 17 0.287595 2 N py 9 0.275609 1 C pz 16 0.221630 2 N px 19 -0.212993 3 H s 20 0.208670 3 H s Vector 17 Occ=0.000000D+00 E= 1.101074D+00 MO Center= 3.1D-01, 3.5D-01, -2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.913307 2 N px 12 -0.802471 2 N px 17 -0.746468 2 N py 13 0.655880 2 N py 7 -0.361254 1 C px 8 0.295262 1 C py center of mass -------------- x = -0.08127605 y = -0.15912735 z = -0.10371015 moments of inertia (a.u.) ------------------ 28.982405504953 -16.641536026348 1.416648030861 -16.641536026348 22.158595612222 1.913271485520 1.416648030861 1.913271485520 33.978357614525 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.017957 0.558264 0.558264 -1.098570 1 0 1 0 0.038515 1.094302 1.094302 -2.150089 1 0 0 1 -0.788735 1.037584 1.037584 -2.863903 2 2 0 0 -9.912418 -8.394872 -8.394872 6.877327 2 1 1 0 -1.049600 -4.772225 -4.772225 8.494851 2 1 0 1 0.078292 0.336360 0.336360 -0.594427 2 0 2 0 -10.345001 -10.443432 -10.443432 10.541863 2 0 1 1 0.077633 0.405669 0.405669 -0.733705 2 0 0 2 -5.865052 -7.308708 -7.308708 8.752364 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.864803 -1.121504 0.074138 0.003548 0.003977 0.017372 2 N 0.584322 0.654133 -0.051284 0.001795 0.001085 0.052980 3 H -0.000008 0.000002 -2.949742 -0.005344 -0.005062 -0.070353 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.772439 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 49.1 Time prior to 1st pass: 49.1 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303305 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1617462 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7497846464 -1.12D+02 5.99D-03 1.05D-02 49.5 d= 0,ls=0.0,diis 2 -92.7508995891 -1.11D-03 3.73D-03 5.80D-03 49.6 d= 0,ls=0.0,diis 3 -92.7502089388 6.91D-04 2.88D-03 1.16D-02 49.6 d= 0,ls=0.0,diis 4 -92.7514840988 -1.28D-03 7.33D-04 4.98D-04 49.6 d= 0,ls=0.0,diis 5 -92.7515620953 -7.80D-05 8.73D-05 2.26D-06 49.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7515626977 -6.02D-07 2.16D-05 6.44D-08 49.7 d= 0,ls=0.0,diis 7 -92.7515627185 -2.08D-08 4.23D-06 1.82D-09 49.7 Total DFT energy = -92.751562718515 One electron energy = -163.582533179258 Coulomb energy = 63.472351680884 Exchange-Corr. energy = -12.277496803939 Nuclear repulsion energy = 19.636115583798 Numeric. integr. density = 13.999999881633 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.433231D+01 MO Center= 3.4D-01, 3.7D-01, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984447 2 N s Vector 2 Occ=2.000000D+00 E=-1.025295D+01 MO Center= -5.1D-01, -6.6D-01, 2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984931 1 C s Vector 3 Occ=2.000000D+00 E=-8.830644D-01 MO Center= 4.9D-02, 2.3D-02, -1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.592365 2 N s 10 -0.197320 2 N s 11 0.187415 2 N s 6 0.185610 1 C s Vector 4 Occ=2.000000D+00 E=-5.046620D-01 MO Center= -7.9D-03, -4.4D-02, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.582315 1 C s 15 -0.474764 2 N s 2 0.202114 1 C s 14 0.200953 2 N pz 1 -0.176068 1 C s 20 -0.175573 3 H s 18 0.167961 2 N pz Vector 5 Occ=2.000000D+00 E=-4.056730D-01 MO Center= -5.3D-03, -3.6D-02, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.378647 2 N s 6 -0.299957 1 C s 20 -0.290709 3 H s 14 0.280562 2 N pz 18 0.268979 2 N pz 19 -0.195011 3 H s Vector 6 Occ=2.000000D+00 E=-3.247847D-01 MO Center= 2.3D-02, -1.1D-02, -4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.331905 2 N px 12 0.309722 2 N px 17 -0.274522 2 N py 13 -0.256174 2 N py 7 0.239819 1 C px 3 0.237266 1 C px 8 -0.198357 1 C py 4 -0.196245 1 C py Vector 7 Occ=2.000000D+00 E=-3.122458D-01 MO Center= -2.0D-01, -2.8D-01, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.488858 1 C s 17 0.290245 2 N py 13 0.277323 2 N py 4 -0.245980 1 C py 16 0.239474 2 N px 12 0.228499 2 N px 5 0.211939 1 C pz 3 -0.198951 1 C px 9 0.167160 1 C pz 15 0.150673 2 N s Vector 8 Occ=0.000000D+00 E=-1.095568D-01 MO Center= -3.3D-01, -4.3D-01, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.531832 3 H s 9 0.512005 1 C pz 5 0.420473 1 C pz 15 -0.287100 2 N s 19 0.212462 3 H s 8 0.163571 1 C py 4 0.150198 1 C py Vector 9 Occ=0.000000D+00 E=-5.299850D-02 MO Center= -2.0D-01, -2.9D-01, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.428723 1 C px 16 -0.369945 2 N px 8 -0.354601 1 C py 3 0.350889 1 C px 17 0.305985 2 N py 4 -0.290223 1 C py 12 -0.283859 2 N px 13 0.234783 2 N py Vector 10 Occ=0.000000D+00 E=-1.506850D-02 MO Center= 4.4D-02, 3.2D-02, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.736351 3 H s 18 0.605957 2 N pz 14 0.407797 2 N pz 15 -0.373675 2 N s 9 -0.295749 1 C pz 5 -0.193087 1 C pz 17 0.184970 2 N py 16 0.165860 2 N px 19 0.166178 3 H s Vector 11 Occ=0.000000D+00 E= 2.460397D-01 MO Center= -2.3D-01, -3.3D-01, 1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.142456 2 N s 6 1.050172 1 C s 8 0.874595 1 C py 7 0.714399 1 C px 17 0.654412 2 N py 16 0.532507 2 N px 9 -0.423113 1 C pz 18 -0.412584 2 N pz 4 0.287593 1 C py 13 0.255811 2 N py Vector 12 Occ=0.000000D+00 E= 6.947951D-01 MO Center= -6.6D-01, -8.4D-01, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039995 1 C py 7 0.858726 1 C px 4 -0.787795 1 C py 3 -0.653368 1 C px 15 -0.601638 2 N s 6 0.404458 1 C s 20 -0.239065 3 H s 18 -0.192553 2 N pz 17 0.173636 2 N py 19 0.151468 3 H s Vector 13 Occ=0.000000D+00 E= 7.089681D-01 MO Center= -5.3D-01, -6.9D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.817239 1 C px 3 0.804478 1 C px 8 0.675947 1 C py 4 -0.665392 1 C py Vector 14 Occ=0.000000D+00 E= 7.198019D-01 MO Center= -5.6D-01, -7.3D-01, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.163302 1 C pz 5 -1.049243 1 C pz 15 0.311868 2 N s 8 -0.201205 1 C py 6 -0.193850 1 C s Vector 15 Occ=0.000000D+00 E= 8.106485D-01 MO Center= 2.6D-02, 2.7D-02, -1.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.241591 3 H s 19 -1.099928 3 H s 15 -0.407147 2 N s 18 0.325112 2 N pz 14 -0.266278 2 N pz 13 -0.262131 2 N py 2 -0.257264 1 C s 17 0.232147 2 N py 12 -0.222467 2 N px 16 0.198916 2 N px Vector 16 Occ=0.000000D+00 E= 1.083294D+00 MO Center= 3.3D-01, 3.7D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.853150 2 N px 12 0.798783 2 N px 17 0.705648 2 N py 13 -0.660681 2 N py 7 0.283146 1 C px 8 -0.234193 1 C py Vector 17 Occ=0.000000D+00 E= 1.120768D+00 MO Center= -2.3D-01, -3.1D-01, -1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.747401 1 C s 2 -1.319194 1 C s 20 -0.627831 3 H s 17 0.577719 2 N py 19 0.497457 3 H s 16 0.477174 2 N px 15 -0.375300 2 N s 9 -0.370260 1 C pz 13 -0.301983 2 N py 8 0.281086 1 C py center of mass -------------- x = -0.09418940 y = -0.18698758 z = -0.09722702 moments of inertia (a.u.) ------------------ 39.790598610108 -20.199837834210 10.636475590068 -20.199837834210 31.509812332939 13.245730963419 10.636475590068 13.245730963419 41.243910198091 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.119097 0.576982 0.576982 -1.273062 1 0 1 0 -0.127291 1.199546 1.199546 -2.526382 1 0 0 1 -0.650380 1.062680 1.062680 -2.775741 2 2 0 0 -10.005467 -9.182719 -9.182719 8.359970 2 1 1 0 -0.781890 -5.559487 -5.559487 10.337085 2 1 0 1 0.607271 2.900678 2.900678 -5.194084 2 0 2 0 -10.318190 -11.585401 -11.585401 12.852613 2 0 1 1 0.711768 3.544389 3.544389 -6.377010 2 0 0 2 -6.575428 -9.266699 -9.266699 11.957970 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.957616 -1.247614 0.553828 -0.098982 -0.121280 0.062606 2 N 0.638951 0.708456 -0.449850 0.118287 0.142656 0.013872 3 H -0.000023 0.000114 -2.949756 -0.019305 -0.021377 -0.076478 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.751563 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 49.9 Time prior to 1st pass: 49.9 #quartets = 2.997D+03 #integrals = 2.259D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303262 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1617240 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7455382892 -1.12D+02 4.62D-03 5.87D-03 50.1 d= 0,ls=0.0,diis 2 -92.7460040625 -4.66D-04 3.67D-03 5.74D-03 50.1 d= 0,ls=0.0,diis 3 -92.7452162838 7.88D-04 2.81D-03 1.17D-02 50.2 d= 0,ls=0.0,diis 4 -92.7465947470 -1.38D-03 5.32D-04 2.82D-04 50.2 d= 0,ls=0.0,diis 5 -92.7466383422 -4.36D-05 5.15D-05 7.03D-07 50.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7466385232 -1.81D-07 1.18D-05 2.69D-08 50.3 d= 0,ls=0.0,diis 7 -92.7466385315 -8.35D-09 7.13D-06 4.05D-09 50.3 Total DFT energy = -92.746638531504 One electron energy = -162.203599061700 Coulomb energy = 62.811552133087 Exchange-Corr. energy = -12.266496696817 Nuclear repulsion energy = 18.911905093927 Numeric. integr. density = 13.999999732593 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432272D+01 MO Center= 3.1D-01, 3.4D-01, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984401 2 N s Vector 2 Occ=2.000000D+00 E=-1.026769D+01 MO Center= -4.4D-01, -5.8D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984988 1 C s Vector 3 Occ=2.000000D+00 E=-8.464618D-01 MO Center= 7.3D-02, 5.3D-02, -2.8D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.617587 2 N s 10 -0.204189 2 N s 11 0.193406 2 N s 6 0.191944 1 C s Vector 4 Occ=2.000000D+00 E=-5.447186D-01 MO Center= -4.0D-02, -8.2D-02, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.557435 1 C s 15 -0.343264 2 N s 14 0.248758 2 N pz 2 0.204412 1 C s 18 0.195113 2 N pz 1 -0.178446 1 C s 19 -0.166308 3 H s 20 -0.164424 3 H s Vector 5 Occ=2.000000D+00 E=-3.859556D-01 MO Center= -9.1D-02, -1.5D-01, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.424894 1 C s 15 -0.391953 2 N s 14 -0.274317 2 N pz 18 -0.255570 2 N pz 20 0.243538 3 H s 19 0.179584 3 H s 4 -0.166939 1 C py Vector 6 Occ=2.000000D+00 E=-3.064050D-01 MO Center= -2.4D-02, -7.5D-02, 2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.380217 1 C s 5 0.318595 1 C pz 17 0.308594 2 N py 13 0.282957 2 N py 9 0.257873 1 C pz 16 0.258324 2 N px 12 0.236650 2 N px 15 0.178945 2 N s Vector 7 Occ=2.000000D+00 E=-3.045078D-01 MO Center= 3.3D-02, 4.1D-04, -5.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.339159 2 N px 12 0.305807 2 N px 17 -0.285305 2 N py 13 -0.257249 2 N py 7 0.244173 1 C px 3 0.234436 1 C px 8 -0.205403 1 C py 4 -0.197212 1 C py Vector 8 Occ=0.000000D+00 E=-1.160876D-01 MO Center= -3.1D-01, -4.1D-01, 2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.414264 1 C pz 5 0.336260 1 C pz 20 0.325145 3 H s 8 0.296894 1 C py 15 -0.291136 2 N s 4 0.273815 1 C py 7 0.258810 1 C px 3 0.237690 1 C px 19 0.155735 3 H s Vector 9 Occ=0.000000D+00 E=-7.145884D-02 MO Center= -1.7D-01, -2.5D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.409578 1 C px 16 -0.352794 2 N px 3 0.350618 1 C px 8 -0.344544 1 C py 17 0.296776 2 N py 4 -0.294946 1 C py 12 -0.275284 2 N px 13 0.231573 2 N py Vector 10 Occ=0.000000D+00 E= 4.315240D-02 MO Center= 5.4D-03, -4.1D-03, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.046251 3 H s 15 -0.721265 2 N s 18 0.516795 2 N pz 14 0.301377 2 N pz 17 0.298524 2 N py 16 0.262423 2 N px 9 -0.260230 1 C pz 13 0.165810 2 N py 19 0.164712 3 H s 5 -0.155768 1 C pz Vector 11 Occ=0.000000D+00 E= 1.924218D-01 MO Center= -1.4D-01, -2.1D-01, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.781352 1 C s 15 -0.737384 2 N s 18 -0.666466 2 N pz 8 0.597808 1 C py 9 -0.590851 1 C pz 7 0.489967 1 C px 17 0.432722 2 N py 16 0.349440 2 N px 14 -0.324418 2 N pz 20 -0.286834 3 H s Vector 12 Occ=0.000000D+00 E= 6.935242D-01 MO Center= -4.9D-01, -6.3D-01, 4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.166519 1 C pz 5 -0.977954 1 C pz 15 0.572897 2 N s 19 0.347966 3 H s 6 -0.339648 1 C s 8 -0.297106 1 C py 17 -0.241428 2 N py 7 -0.224424 1 C px 16 -0.200704 2 N px 20 -0.195980 3 H s Vector 13 Occ=0.000000D+00 E= 6.990533D-01 MO Center= -5.5D-01, -7.1D-01, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.958823 1 C py 7 0.804824 1 C px 4 -0.773103 1 C py 3 -0.653307 1 C px 15 -0.467716 2 N s 6 0.284156 1 C s 18 -0.281882 2 N pz 20 -0.164965 3 H s Vector 14 Occ=0.000000D+00 E= 7.085812D-01 MO Center= -4.5D-01, -5.9D-01, 5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.804348 1 C px 3 0.798027 1 C px 8 0.676632 1 C py 4 -0.671314 1 C py Vector 15 Occ=0.000000D+00 E= 8.391162D-01 MO Center= -2.3D-02, -3.9D-02, -1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.155844 3 H s 19 1.077190 3 H s 9 -0.428055 1 C pz 5 0.330673 1 C pz 2 0.328915 1 C s 15 0.256841 2 N s 14 0.252601 2 N pz 13 0.221642 2 N py 6 -0.216000 1 C s 12 0.191972 2 N px Vector 16 Occ=0.000000D+00 E= 1.081661D+00 MO Center= 3.0D-01, 3.3D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.828608 2 N px 12 0.794526 2 N px 17 0.697039 2 N py 13 -0.668368 2 N py 7 0.261375 1 C px 8 -0.219873 1 C py Vector 17 Occ=0.000000D+00 E= 1.122464D+00 MO Center= -5.4D-02, -1.0D-01, -1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.572361 1 C s 2 -1.135604 1 C s 17 0.718953 2 N py 16 0.597272 2 N px 20 -0.569376 3 H s 19 0.485372 3 H s 9 -0.478400 1 C pz 13 -0.451354 2 N py 12 -0.378109 2 N px 18 -0.344074 2 N pz center of mass -------------- x = -0.06448693 y = -0.15205857 z = -0.03769732 moments of inertia (a.u.) ------------------ 50.214587993160 -15.746016829385 17.049207316209 -15.746016829385 43.821732904112 21.071775546571 17.049207316209 21.071775546571 32.138884867195 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.200325 0.335782 0.335782 -0.871888 1 0 1 0 -0.220716 0.916908 0.916908 -2.054532 1 0 0 1 -0.670211 0.650528 0.650528 -1.971267 2 2 0 0 -9.649518 -8.070833 -8.070833 6.492147 2 1 1 0 -0.354548 -4.179708 -4.179708 8.004867 2 1 0 1 0.768286 4.629582 4.629582 -8.490878 2 0 2 0 -9.783339 -9.863959 -9.863959 9.944580 2 0 1 1 0.905314 5.681610 5.681610 -10.457907 2 0 0 2 -7.078523 -13.443831 -13.443831 19.809138 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.826915 -1.087201 1.070389 -0.095251 -0.116482 0.125088 2 N 0.584248 0.638363 -0.777691 0.113933 0.136864 -0.054824 3 H -0.000134 0.000135 -2.949765 -0.018682 -0.020382 -0.070264 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.746639 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 50.5 Time prior to 1st pass: 50.5 #quartets = 2.999D+03 #integrals = 2.258D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303222 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1617017 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8311159316 -1.14D+02 2.67D-03 1.99D-03 50.7 d= 0,ls=0.0,diis 2 -92.8314317417 -3.16D-04 1.48D-03 8.63D-04 50.8 d= 0,ls=0.0,diis 3 -92.8313002321 1.32D-04 1.19D-03 1.95D-03 50.8 d= 0,ls=0.0,diis 4 -92.8315140887 -2.14D-04 2.51D-04 6.03D-05 50.8 d= 0,ls=0.0,diis 5 -92.8315225287 -8.44D-06 2.67D-05 1.92D-07 50.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8315225686 -3.98D-08 5.24D-06 9.42D-09 50.9 d= 0,ls=0.0,diis 7 -92.8315225708 -2.25D-09 1.28D-06 1.37D-10 50.9 Total DFT energy = -92.831522570805 One electron energy = -166.874641938315 Coulomb energy = 65.184116946910 Exchange-Corr. energy = -12.385927400534 Nuclear repulsion energy = 21.244929821135 Numeric. integr. density = 14.000000622347 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430914D+01 MO Center= 2.1D-01, 2.0D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984532 2 N s Vector 2 Occ=2.000000D+00 E=-1.022105D+01 MO Center= -2.6D-01, -3.7D-01, 6.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984771 1 C s Vector 3 Occ=2.000000D+00 E=-8.987560D-01 MO Center= 3.4D-02, -2.2D-03, -2.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608863 2 N s 10 -0.205001 2 N s 11 0.197236 2 N s Vector 4 Occ=2.000000D+00 E=-5.860324D-01 MO Center= 8.5D-02, 6.9D-02, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.339537 2 N pz 6 0.326912 1 C s 15 -0.282945 2 N s 18 0.265950 2 N pz 19 -0.224855 3 H s 20 -0.176166 3 H s 2 0.159633 1 C s Vector 5 Occ=2.000000D+00 E=-3.663985D-01 MO Center= -6.8D-02, -1.3D-01, 5.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.467032 1 C s 15 -0.391672 2 N s 17 -0.211482 2 N py 13 -0.205219 2 N py 16 -0.187841 2 N px 12 -0.182488 2 N px 4 -0.181486 1 C py 14 -0.169766 2 N pz 18 -0.166803 2 N pz 3 -0.156871 1 C px Vector 6 Occ=2.000000D+00 E=-3.348789D-01 MO Center= 5.6D-02, 1.9D-02, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.340053 2 N px 12 0.314197 2 N px 17 -0.294934 2 N py 13 -0.272509 2 N py 3 0.220871 1 C px 7 0.199396 1 C px 4 -0.191566 1 C py 8 -0.172939 1 C py Vector 7 Occ=2.000000D+00 E=-3.136763D-01 MO Center= -7.4D-02, -1.5D-01, 5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.602559 1 C s 5 0.360763 1 C pz 17 0.263952 2 N py 13 0.234807 2 N py 16 0.226195 2 N px 9 0.219599 1 C pz 12 0.200958 2 N px Vector 8 Occ=0.000000D+00 E=-6.852226D-02 MO Center= -1.1D-01, -1.7D-01, 2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.486412 3 H s 15 -0.433126 2 N s 8 0.347476 1 C py 4 0.316310 1 C py 7 0.308311 1 C px 3 0.278365 1 C px 9 0.261954 1 C pz 17 -0.209504 2 N py 19 0.184198 3 H s 16 -0.178540 2 N px Vector 9 Occ=0.000000D+00 E=-1.781181D-02 MO Center= -1.2D-01, -1.9D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.461246 1 C px 8 -0.400047 1 C py 16 -0.377606 2 N px 3 0.347939 1 C px 17 0.327504 2 N py 4 -0.301774 1 C py 12 -0.260387 2 N px 13 0.225839 2 N py Vector 10 Occ=0.000000D+00 E= 7.075133D-02 MO Center= -4.7D-02, -6.8D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.123405 3 H s 15 -0.835728 2 N s 18 0.516935 2 N pz 9 -0.324823 1 C pz 17 0.292936 2 N py 14 0.271393 2 N pz 16 0.267762 2 N px 5 -0.209787 1 C pz 13 0.159705 2 N py Vector 11 Occ=0.000000D+00 E= 3.474550D-01 MO Center= -1.8D-01, -2.7D-01, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.517256 1 C s 15 -1.470924 2 N s 9 -1.311356 1 C pz 18 -1.082186 2 N pz 8 0.718098 1 C py 7 0.588082 1 C px 20 -0.463902 3 H s 17 0.423106 2 N py 16 0.338301 2 N px 14 -0.315070 2 N pz Vector 12 Occ=0.000000D+00 E= 6.915790D-01 MO Center= -2.7D-01, -3.6D-01, 1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.971106 1 C pz 5 0.942510 1 C pz 19 -0.548408 3 H s 20 0.487833 3 H s 15 -0.434305 2 N s 6 0.241315 1 C s 2 -0.187071 1 C s Vector 13 Occ=0.000000D+00 E= 7.285121D-01 MO Center= -2.8D-01, -3.9D-01, 7.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.808198 1 C px 3 0.789969 1 C px 8 0.700965 1 C py 4 -0.685154 1 C py Vector 14 Occ=0.000000D+00 E= 7.329446D-01 MO Center= -2.9D-01, -4.0D-01, 7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.825749 1 C py 4 0.799472 1 C py 7 -0.712306 1 C px 3 0.689745 1 C px 15 0.311742 2 N s Vector 15 Occ=0.000000D+00 E= 8.603792D-01 MO Center= -1.8D-02, -4.4D-02, -8.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.039494 3 H s 20 -1.010712 3 H s 9 -0.559428 1 C pz 5 0.509063 1 C pz 14 0.334220 2 N pz 2 0.280381 1 C s 6 -0.195590 1 C s Vector 16 Occ=0.000000D+00 E= 1.086438D+00 MO Center= 2.1D-01, 2.1D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.852806 2 N px 12 0.787662 2 N px 17 0.739654 2 N py 13 -0.683154 2 N py 7 0.296999 1 C px 8 -0.257593 1 C py Vector 17 Occ=0.000000D+00 E= 1.094088D+00 MO Center= 1.8D-01, 1.8D-01, -3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.208091 1 C s 17 0.855905 2 N py 16 0.729105 2 N px 13 -0.671876 2 N py 2 -0.616785 1 C s 12 -0.576218 2 N px 9 -0.518974 1 C pz 18 -0.499715 2 N pz 20 -0.403167 3 H s 15 -0.390054 2 N s center of mass -------------- x = -0.01442197 y = -0.10686036 z = 0.02167506 moments of inertia (a.u.) ------------------ 45.418161933562 -6.101032938610 11.987899379754 -6.101032938610 42.900263846733 14.980133193319 11.987899379754 14.980133193319 12.465868747323 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.125189 0.035162 0.035162 -0.195513 1 0 1 0 -0.114210 0.664739 0.664739 -1.443689 1 0 0 1 -0.986529 0.091440 0.091440 -1.169409 2 2 0 0 -9.142833 -5.816200 -5.816200 2.489568 2 1 1 0 -0.187585 -1.629342 -1.629342 3.071099 2 1 0 1 0.635124 3.316192 3.316192 -5.997260 2 0 2 0 -9.216487 -6.558210 -6.558210 3.899934 2 0 1 1 0.759617 4.140383 4.140383 -7.521148 2 0 0 2 -6.988964 -15.137185 -15.137185 23.285406 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.487416 -0.690380 1.271368 -0.060460 -0.073891 0.136923 2 N 0.389895 0.385484 -0.835384 0.076823 0.090616 -0.066817 3 H -0.000281 0.000201 -2.949929 -0.016363 -0.016725 -0.070106 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.831523 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 51.1 Time prior to 1st pass: 51.1 #quartets = 2.992D+03 #integrals = 2.250D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303180 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616794 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8132510227 -1.13D+02 5.71D-03 1.18D-02 51.5 d= 0,ls=0.0,diis 2 -92.8137627311 -5.12D-04 4.84D-03 1.12D-02 51.5 d= 0,ls=0.0,diis 3 -92.8128096570 9.53D-04 3.47D-03 1.81D-02 51.6 d= 0,ls=0.0,diis 4 -92.8148901761 -2.08D-03 5.51D-04 3.23D-04 51.6 d= 0,ls=0.0,diis 5 -92.8149358180 -4.56D-05 2.87D-05 3.50D-07 51.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8149358857 -6.78D-08 5.33D-06 2.91D-08 51.6 d= 0,ls=0.0,diis 7 -92.8149358896 -3.87D-09 3.12D-06 8.29D-10 51.7 Total DFT energy = -92.814935889612 One electron energy = -165.489059541959 Coulomb energy = 64.487854598548 Exchange-Corr. energy = -12.362315445418 Nuclear repulsion energy = 20.548584499218 Numeric. integr. density = 14.000000013606 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430725D+01 MO Center= 1.1D-01, 7.7D-02, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984375 2 N s Vector 2 Occ=2.000000D+00 E=-1.023844D+01 MO Center= -9.4D-02, -1.8D-01, 8.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984873 1 C s Vector 3 Occ=2.000000D+00 E=-8.655870D-01 MO Center= 3.7D-02, -7.3D-03, -3.2D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.622151 2 N s 10 -0.212433 2 N s 11 0.207848 2 N s 6 0.154311 1 C s Vector 4 Occ=2.000000D+00 E=-6.206292D-01 MO Center= 4.3D-02, 5.8D-03, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.346170 2 N pz 6 0.329651 1 C s 18 0.277626 2 N pz 19 -0.228333 3 H s 15 -0.194751 2 N s 2 0.168854 1 C s Vector 5 Occ=2.000000D+00 E=-3.498209D-01 MO Center= -1.3D-01, -2.2D-01, 7.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682158 1 C s 15 -0.345247 2 N s 5 0.250325 1 C pz 18 -0.200437 2 N pz 14 -0.196253 2 N pz 1 -0.156919 1 C s 2 0.156856 1 C s Vector 6 Occ=2.000000D+00 E=-3.183833D-01 MO Center= 5.0D-02, -1.8D-03, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.332454 2 N px 17 -0.328409 2 N py 12 0.299015 2 N px 13 -0.295378 2 N py 3 0.200282 1 C px 4 -0.197846 1 C py 7 0.187049 1 C px 8 -0.184774 1 C py Vector 7 Occ=2.000000D+00 E=-3.157715D-01 MO Center= 1.3D-01, 6.8D-02, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.316920 2 N py 16 0.310806 2 N px 6 0.294912 1 C s 13 0.282857 2 N py 12 0.277442 2 N px 5 0.219461 1 C pz 3 0.150505 1 C px 7 0.151132 1 C px Vector 8 Occ=0.000000D+00 E=-4.919450D-02 MO Center= -1.1D-02, -8.2D-02, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.398505 1 C px 8 0.399883 1 C py 4 0.331632 1 C py 3 0.328650 1 C px 17 -0.291318 2 N py 16 -0.285089 2 N px 15 -0.276994 2 N s 20 0.260425 3 H s 13 -0.210814 2 N py 12 -0.207813 2 N px Vector 9 Occ=0.000000D+00 E=-3.792049D-02 MO Center= -3.3D-02, -1.1D-01, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.420447 1 C px 8 -0.415337 1 C py 3 0.333591 1 C px 16 -0.332483 2 N px 4 -0.329536 1 C py 17 0.328443 2 N py 12 -0.236356 2 N px 13 0.233484 2 N py Vector 10 Occ=0.000000D+00 E= 6.777501D-02 MO Center= -3.7D-02, -5.0D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.240351 3 H s 15 -1.124456 2 N s 18 0.404720 2 N pz 9 -0.293369 1 C pz 5 -0.263086 1 C pz 19 0.185964 3 H s 16 0.179839 2 N px 17 0.167357 2 N py 14 0.165414 2 N pz Vector 11 Occ=0.000000D+00 E= 3.025056D-01 MO Center= -5.8D-02, -1.2D-01, 2.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.259948 1 C pz 6 1.189117 1 C s 18 -1.183775 2 N pz 15 -0.884173 2 N s 20 -0.877203 3 H s 14 -0.371434 2 N pz 5 -0.330324 1 C pz 8 0.261825 1 C py 7 0.213453 1 C px 17 0.150075 2 N py Vector 12 Occ=0.000000D+00 E= 6.641993D-01 MO Center= -1.3D-01, -2.1D-01, 5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.327788 1 C pz 5 -0.897995 1 C pz 15 0.749572 2 N s 6 -0.597589 1 C s 19 0.550214 3 H s 18 0.395458 2 N pz 20 -0.388647 3 H s 2 0.161243 1 C s Vector 13 Occ=0.000000D+00 E= 7.285731D-01 MO Center= -1.1D-01, -2.0D-01, 9.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.766368 1 C py 7 -0.755228 1 C px 4 0.744480 1 C py 3 0.735457 1 C px Vector 14 Occ=0.000000D+00 E= 7.294364D-01 MO Center= -1.0D-01, -1.9D-01, 9.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.757348 1 C px 8 0.748138 1 C py 3 0.743921 1 C px 4 -0.734875 1 C py Vector 15 Occ=0.000000D+00 E= 9.099668D-01 MO Center= 1.9D-02, -8.0D-03, -8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.065569 3 H s 20 -0.883705 3 H s 14 0.493550 2 N pz 5 0.476440 1 C pz 9 -0.428014 1 C pz 2 0.312423 1 C s 6 -0.245466 1 C s Vector 16 Occ=0.000000D+00 E= 1.082277D+00 MO Center= 1.1D-01, 7.7D-02, -5.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.786300 2 N px 17 0.776772 2 N py 12 0.742156 2 N px 13 -0.733162 2 N py 7 0.257235 1 C px 8 -0.254116 1 C py Vector 17 Occ=0.000000D+00 E= 1.082615D+00 MO Center= 1.3D-01, 9.0D-02, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.779536 2 N py 16 0.759664 2 N px 13 -0.705052 2 N py 12 -0.691596 2 N px 6 0.683737 1 C s 2 -0.413580 1 C s 18 -0.290707 2 N pz 9 -0.282061 1 C pz 15 -0.204628 2 N s 7 -0.201747 1 C px center of mass -------------- x = 0.03276111 y = -0.07733478 z = 0.10627522 moments of inertia (a.u.) ------------------ 54.858717375830 -1.239995302266 6.464183719341 -1.239995302266 54.288689952845 8.478786281884 6.464183719341 8.478786281884 2.556175291038 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.103293 -0.272627 -0.272627 0.441961 1 0 1 0 -0.070401 0.487098 0.487098 -1.044597 1 0 0 1 -0.940892 -0.457113 -0.457113 -0.026666 2 2 0 0 -9.008327 -4.759644 -4.759644 0.510961 2 1 1 0 -0.010947 -0.298340 -0.298340 0.585732 2 1 0 1 0.222908 1.703589 1.703589 -3.184269 2 0 2 0 -9.007442 -4.934866 -4.934866 0.862289 2 0 1 1 0.254510 2.302442 2.302442 -4.350373 2 0 0 2 -7.025955 -19.071012 -19.071012 31.116068 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.176940 -0.344656 1.622184 -0.033364 -0.041768 0.220151 2 N 0.214847 0.146172 -0.972826 0.036821 0.044170 -0.189925 3 H -0.000328 0.000137 -2.949992 -0.003457 -0.002402 -0.030226 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.814936 string: sum0,sum0_old= 0.49525538308504258 0.63838423673781763 1 T 0.10000000000000002 4 @zts 6 0.029210 0.141303 -92.9066825 -92.7515627 -92.8817133 -92.7466385 -92.8193023 string: Path Energy # 6 string: 1 -92.906682492969779 string: 2 -92.885063030663559 string: 3 -92.835620516807893 string: 4 -92.766844449960303 string: 5 -92.772439202107961 string: 6 -92.751562718514890 string: 7 -92.746638531503919 string: 8 -92.831522570804680 string: 9 -92.814935889611661 string: 10 -92.881713271394148 string: iteration # 7 string: = 0.14023814446227703 string: = 1.4668975869933831 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 51.9 Time prior to 1st pass: 51.9 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303138 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616571 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8895139243 -1.16D+02 3.75D-03 4.49D-03 52.1 d= 0,ls=0.0,diis 2 -92.8901015508 -5.88D-04 1.19D-03 4.79D-04 52.2 d= 0,ls=0.0,diis 3 -92.8900860590 1.55D-05 8.16D-04 6.60D-04 52.3 d= 0,ls=0.0,diis 4 -92.8901333670 -4.73D-05 3.08D-04 2.19D-04 52.3 d= 0,ls=0.0,diis 5 -92.8901580487 -2.47D-05 1.91D-05 5.38D-08 52.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8901580652 -1.65D-08 3.23D-06 3.72D-09 52.4 d= 0,ls=0.0,diis 7 -92.8901580660 -8.65D-10 1.06D-06 1.42D-10 52.4 Total DFT energy = -92.890158066021 One electron energy = -170.991244998890 Coulomb energy = 67.277698901098 Exchange-Corr. energy = -12.528739645950 Nuclear repulsion energy = 23.352127677721 Numeric. integr. density = 14.000000051803 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429034D+01 MO Center= 1.1D-01, 1.3D-01, 5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984797 2 N s Vector 2 Occ=2.000000D+00 E=-1.018460D+01 MO Center= -1.6D-01, -2.0D-01, -5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984628 1 C s Vector 3 Occ=2.000000D+00 E=-9.341712D-01 MO Center= 1.1D-02, 5.5D-03, 1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.560678 2 N s 10 -0.192308 2 N s 11 0.191906 2 N s 5 0.179835 1 C pz 14 -0.178436 2 N pz 6 0.177405 1 C s 2 0.173460 1 C s 1 -0.152740 1 C s Vector 4 Occ=2.000000D+00 E=-6.015787D-01 MO Center= -7.7D-02, -9.8D-02, -1.1D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.409690 1 C s 5 -0.305231 1 C pz 19 0.289104 3 H s 15 -0.263533 2 N s 9 -0.156123 1 C pz 20 0.155470 3 H s Vector 5 Occ=2.000000D+00 E=-3.797859D-01 MO Center= 1.3D-01, 1.6D-01, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512557 2 N s 14 0.248665 2 N pz 13 0.228841 2 N py 5 -0.223080 1 C pz 6 -0.217196 1 C s 18 0.204024 2 N pz 17 0.201025 2 N py 12 0.185319 2 N px 16 0.162735 2 N px Vector 6 Occ=2.000000D+00 E=-3.579939D-01 MO Center= -1.4D-02, -2.6D-02, 5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.296629 2 N px 3 0.276927 1 C px 16 0.269641 2 N px 7 0.257542 1 C px 13 -0.238910 2 N py 4 -0.223042 1 C py 17 -0.217174 2 N py 8 -0.207429 1 C py Vector 7 Occ=2.000000D+00 E=-3.500270D-01 MO Center= -8.6D-02, -1.2D-01, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.346952 2 N pz 18 0.297831 2 N pz 15 0.272320 2 N s 4 -0.258196 1 C py 8 -0.227231 1 C py 3 -0.208394 1 C px 7 -0.182861 1 C px 13 -0.159175 2 N py Vector 8 Occ=0.000000D+00 E=-3.469393D-02 MO Center= -1.2D-01, -1.6D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654337 1 C s 20 -0.568367 3 H s 17 0.393447 2 N py 8 -0.333666 1 C py 16 0.316416 2 N px 13 0.296587 2 N py 7 -0.269472 1 C px 4 -0.249893 1 C py 12 0.238654 2 N px 3 -0.201398 1 C px Vector 9 Occ=0.000000D+00 E= 1.521465D-02 MO Center= -4.3D-02, -6.1D-02, -6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.507612 1 C px 16 -0.479518 2 N px 8 -0.408840 1 C py 17 0.386212 2 N py 12 -0.312223 2 N px 3 0.306625 1 C px 13 0.251470 2 N py 4 -0.246961 1 C py Vector 10 Occ=0.000000D+00 E= 1.579110D-01 MO Center= 2.6D-02, 3.1D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.821348 3 H s 6 -1.612236 1 C s 9 0.603286 1 C pz 8 -0.470333 1 C py 7 -0.376371 1 C px 18 -0.358667 2 N pz 15 0.285134 2 N s 5 0.263719 1 C pz 17 0.197154 2 N py 14 -0.169729 2 N pz Vector 11 Occ=0.000000D+00 E= 3.466438D-01 MO Center= -4.0D-02, -5.5D-02, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.463808 2 N s 9 2.396016 1 C pz 6 1.449342 1 C s 20 1.315737 3 H s 18 1.048353 2 N pz 8 0.489943 1 C py 7 0.404311 1 C px 17 0.393367 2 N py 16 0.321070 2 N px 19 -0.189289 3 H s Vector 12 Occ=0.000000D+00 E= 6.977486D-01 MO Center= -1.8D-01, -2.2D-01, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.835104 1 C px 3 0.819146 1 C px 8 0.672607 1 C py 4 -0.659754 1 C py Vector 13 Occ=0.000000D+00 E= 7.186365D-01 MO Center= -3.3D-01, -4.2D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.820719 1 C py 8 -0.778899 1 C py 3 0.660977 1 C px 7 -0.625313 1 C px 9 0.500096 1 C pz 20 0.463237 3 H s 15 -0.306212 2 N s 6 0.233531 1 C s 18 0.230465 2 N pz 17 0.176014 2 N py Vector 14 Occ=0.000000D+00 E= 7.910832D-01 MO Center= -2.2D-01, -2.8D-01, -6.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.745269 1 C pz 19 0.777409 3 H s 5 -0.725567 1 C pz 15 -0.603727 2 N s 20 0.491724 3 H s 6 -0.458664 1 C s 14 -0.268292 2 N pz 13 0.150814 2 N py Vector 15 Occ=0.000000D+00 E= 9.432400D-01 MO Center= 9.8D-03, 6.6D-03, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.989045 2 N pz 20 -0.882017 3 H s 5 0.862378 1 C pz 19 0.854379 3 H s 6 0.748267 1 C s 15 -0.642466 2 N s 2 0.446873 1 C s 14 -0.162705 2 N pz Vector 16 Occ=0.000000D+00 E= 1.126577D+00 MO Center= 2.3D-01, 2.8D-01, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.974570 1 C s 17 0.735555 2 N py 18 0.735426 2 N pz 13 -0.646382 2 N py 14 -0.624185 2 N pz 16 0.595409 2 N px 12 -0.523137 2 N px 15 -0.403600 2 N s 9 0.384195 1 C pz 2 -0.365809 1 C s Vector 17 Occ=0.000000D+00 E= 1.127395D+00 MO Center= 1.2D-01, 1.4D-01, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.918746 2 N px 12 -0.811469 2 N px 17 -0.739975 2 N py 13 0.653572 2 N py 7 -0.342587 1 C px 8 0.275926 1 C py center of mass -------------- x = -0.02357807 y = -0.04403425 z = -0.00465975 moments of inertia (a.u.) ------------------ 40.277137229578 -2.129652424086 -6.986798770731 -2.129652424086 39.419193486060 -8.485322815754 -6.986798770731 -8.485322815754 4.345049104824 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020654 0.149025 0.149025 -0.318704 1 0 1 0 -0.020667 0.287158 0.287158 -0.594984 1 0 0 1 -0.989596 0.269146 0.269146 -1.527887 2 2 0 0 -8.569365 -4.724289 -4.724289 0.879213 2 1 1 0 -0.033486 -0.556126 -0.556126 1.078767 2 1 0 1 -0.259422 -1.876887 -1.876887 3.494353 2 0 2 0 -8.580792 -4.953817 -4.953817 1.326842 2 0 1 1 -0.313650 -2.279193 -2.279193 4.244737 2 0 0 2 -7.311398 -15.231986 -15.231986 23.152574 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.304171 -0.387295 -1.023336 -0.036495 -0.044980 -0.066035 2 N 0.215172 0.246941 1.080257 0.024889 0.030670 0.046065 3 H 0.000119 0.000196 -2.949675 0.011606 0.014310 0.019970 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.890158 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 52.7 Time prior to 1st pass: 52.7 #quartets = 3.071D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303125 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616540 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8426268426 -1.17D+02 4.92D-03 6.45D-03 53.5 d= 0,ls=0.0,diis 2 -92.8438692828 -1.24D-03 1.77D-03 6.92D-04 53.9 d= 0,ls=0.0,diis 3 -92.8435843228 2.85D-04 1.29D-03 3.43D-03 54.0 d= 0,ls=0.0,diis 4 -92.8439561078 -3.72D-04 1.84D-04 1.52D-05 54.1 d= 0,ls=0.0,diis 5 -92.8439582906 -2.18D-06 4.31D-05 1.53D-06 54.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8439585091 -2.18D-07 5.29D-06 1.31D-08 54.2 d= 0,ls=0.0,diis 7 -92.8439585115 -2.41D-09 1.20D-06 1.92D-10 54.2 Total DFT energy = -92.843958511477 One electron energy = -172.200842728331 Coulomb energy = 67.906529603898 Exchange-Corr. energy = -12.532007840420 Nuclear repulsion energy = 23.982362453376 Numeric. integr. density = 14.000000018974 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428107D+01 MO Center= 2.0D-01, 2.3D-01, 4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984781 2 N s Vector 2 Occ=2.000000D+00 E=-1.017935D+01 MO Center= -2.9D-01, -3.7D-01, -4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984646 1 C s Vector 3 Occ=2.000000D+00 E=-9.700269D-01 MO Center= 1.3D-02, -3.6D-03, 4.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522706 2 N s 11 0.194953 2 N s 10 -0.192818 2 N s 2 0.177745 1 C s 1 -0.156231 1 C s 14 -0.151557 2 N pz Vector 4 Occ=2.000000D+00 E=-5.361165D-01 MO Center= -1.2D-01, -1.6D-01, -8.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.439060 1 C s 15 -0.368829 2 N s 5 -0.293136 1 C pz 19 0.257117 3 H s 20 0.202453 3 H s 9 -0.164174 1 C pz Vector 5 Occ=2.000000D+00 E=-3.922678D-01 MO Center= 1.1D-01, 1.2D-01, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.452621 2 N s 6 -0.302437 1 C s 13 0.279417 2 N py 17 0.245290 2 N py 12 0.225600 2 N px 16 0.197870 2 N px 5 -0.194692 1 C pz Vector 6 Occ=2.000000D+00 E=-3.744247D-01 MO Center= -1.4D-02, -3.7D-02, 4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.304057 2 N px 3 0.275569 1 C px 16 0.273589 2 N px 13 -0.245110 2 N py 7 0.236677 1 C px 4 -0.222145 1 C py 17 -0.220549 2 N py 8 -0.190793 1 C py Vector 7 Occ=2.000000D+00 E=-3.436217D-01 MO Center= -4.1D-02, -7.3D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411799 2 N pz 18 0.362358 2 N pz 15 0.324765 2 N s 4 -0.263600 1 C py 6 0.241324 1 C s 3 -0.213675 1 C px 8 -0.171961 1 C py Vector 8 Occ=0.000000D+00 E=-7.914968D-02 MO Center= -8.7D-02, -1.2D-01, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.690372 1 C s 20 -0.660555 3 H s 17 0.293178 2 N py 18 -0.253019 2 N pz 13 0.238843 2 N py 16 0.233810 2 N px 19 -0.227463 3 H s 14 -0.195067 2 N pz 12 0.190589 2 N px 8 -0.187556 1 C py Vector 9 Occ=0.000000D+00 E= 4.092888D-02 MO Center= -9.3D-02, -1.3D-01, -8.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.541824 1 C px 16 -0.496591 2 N px 8 -0.436782 1 C py 17 0.400318 2 N py 3 0.307108 1 C px 12 -0.307504 2 N px 4 -0.247569 1 C py 13 0.247889 2 N py Vector 10 Occ=0.000000D+00 E= 1.413517D-01 MO Center= -5.5D-02, -7.6D-02, -9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.421816 3 H s 6 -0.875530 1 C s 9 0.862515 1 C pz 8 -0.462200 1 C py 18 -0.399144 2 N pz 5 0.368735 1 C pz 7 -0.363969 1 C px 17 0.252037 2 N py 16 0.199184 2 N px 4 -0.182669 1 C py Vector 11 Occ=0.000000D+00 E= 3.483806D-01 MO Center= -3.4D-01, -4.4D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.559871 2 N s 6 -2.269427 1 C s 9 -1.601223 1 C pz 8 -1.133946 1 C py 7 -0.930122 1 C px 18 -0.778769 2 N pz 17 -0.590969 2 N py 16 -0.484186 2 N px Vector 12 Occ=0.000000D+00 E= 6.964049D-01 MO Center= -3.1D-01, -4.0D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.827821 1 C px 3 0.816636 1 C px 8 0.667333 1 C py 4 -0.658317 1 C py Vector 13 Occ=0.000000D+00 E= 7.398015D-01 MO Center= -4.9D-01, -6.3D-01, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931491 1 C pz 4 0.736132 1 C py 8 -0.706654 1 C py 20 0.650209 3 H s 3 0.589062 1 C px 7 -0.560342 1 C px 5 -0.435846 1 C pz 15 -0.261060 2 N s 17 0.212556 2 N py 2 -0.192622 1 C s Vector 14 Occ=0.000000D+00 E= 8.463728D-01 MO Center= 5.5D-02, 6.5D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.210609 3 H s 19 1.140838 3 H s 6 0.719821 1 C s 5 0.433938 1 C pz 18 0.412413 2 N pz 15 -0.347403 2 N s 17 0.203588 2 N py 9 -0.185299 1 C pz 14 -0.183423 2 N pz 16 0.168242 2 N px Vector 15 Occ=0.000000D+00 E= 8.881381D-01 MO Center= -4.2D-02, -7.0D-02, -1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465065 1 C s 15 -0.917401 2 N s 5 0.885413 1 C pz 18 0.876099 2 N pz 17 0.646379 2 N py 9 -0.591924 1 C pz 16 0.529827 2 N px 19 -0.475748 3 H s 4 0.350828 1 C py 3 0.291668 1 C px Vector 16 Occ=0.000000D+00 E= 1.131678D+00 MO Center= 2.1D-01, 2.3D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.939107 2 N px 12 -0.810971 2 N px 17 -0.757044 2 N py 13 0.653750 2 N py 7 -0.382549 1 C px 8 0.308385 1 C py Vector 17 Occ=0.000000D+00 E= 1.141558D+00 MO Center= 1.2D-01, 1.2D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.198651 2 N pz 14 -0.946638 2 N pz 2 0.552245 1 C s 20 0.335659 3 H s 8 0.323216 1 C py 19 -0.281803 3 H s 7 0.260575 1 C px 15 -0.227620 2 N s center of mass -------------- x = -0.04089621 y = -0.08678451 z = -0.05013568 moments of inertia (a.u.) ------------------ 32.982976186009 -6.824302873797 -9.291487447030 -6.824302873797 30.250868121986 -11.220159247591 -9.291487447030 -11.220159247591 13.920510520963 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031895 0.260446 0.260446 -0.552788 1 0 1 0 -0.028441 0.572087 0.572087 -1.172614 1 0 0 1 -0.896891 0.622359 0.622359 -2.141608 2 2 0 0 -8.811553 -5.815506 -5.815506 2.819459 2 1 1 0 -0.252860 -1.856344 -1.856344 3.459827 2 1 0 1 -0.565892 -2.619243 -2.619243 4.672594 2 0 2 0 -8.905188 -6.584885 -6.584885 4.264583 2 0 1 1 -0.689469 -3.178725 -3.178725 5.667981 2 0 0 2 -6.958266 -11.817930 -11.817930 16.677594 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.543458 -0.701139 -0.781272 0.000535 -0.001241 0.153511 2 N 0.386815 0.433427 0.785100 -0.033518 -0.040277 -0.104918 3 H 0.000256 0.000232 -2.949678 0.032983 0.041518 -0.048594 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.843959 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 54.4 Time prior to 1st pass: 54.4 #quartets = 3.078D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303085 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616277 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7751232089 -1.17D+02 8.80D-03 1.90D-02 55.4 d= 0,ls=0.0,diis 2 -92.7792114992 -4.09D-03 2.89D-03 1.66D-03 55.5 d= 0,ls=0.0,diis 3 -92.7786710375 5.40D-04 2.09D-03 7.17D-03 55.5 d= 0,ls=0.0,diis 4 -92.7794348458 -7.64D-04 4.82D-04 8.82D-05 55.6 d= 0,ls=0.0,diis 5 -92.7794484848 -1.36D-05 1.09D-04 1.00D-05 55.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7794500712 -1.59D-06 1.30D-05 6.78D-08 55.8 d= 0,ls=0.0,diis 7 -92.7794500860 -1.48D-08 2.44D-06 8.52D-10 55.8 Total DFT energy = -92.779450085992 One electron energy = -172.466143270702 Coulomb energy = 68.026788396368 Exchange-Corr. energy = -12.516857863793 Nuclear repulsion energy = 24.176762652136 Numeric. integr. density = 13.999999064259 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428600D+01 MO Center= 2.7D-01, 3.1D-01, 2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984814 2 N s Vector 2 Occ=2.000000D+00 E=-1.017824D+01 MO Center= -3.7D-01, -4.8D-01, -2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984610 1 C s Vector 3 Occ=2.000000D+00 E=-9.972256D-01 MO Center= 1.6D-02, -5.2D-03, -1.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524218 2 N s 10 -0.194276 2 N s 11 0.193925 2 N s 2 0.176246 1 C s 4 0.165040 1 C py 1 -0.155373 1 C s Vector 4 Occ=2.000000D+00 E=-4.902005D-01 MO Center= -9.7D-02, -1.3D-01, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.382932 2 N s 6 -0.346425 1 C s 5 0.286713 1 C pz 20 -0.255424 3 H s 19 -0.229068 3 H s 14 0.197125 2 N pz 9 0.184905 1 C pz 18 0.150629 2 N pz Vector 5 Occ=2.000000D+00 E=-4.092601D-01 MO Center= 1.9D-01, 2.0D-01, 8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565423 2 N s 6 -0.416839 1 C s 13 0.271700 2 N py 12 0.220189 2 N px 17 0.220969 2 N py 16 0.178555 2 N px 2 -0.159661 1 C s 5 -0.151417 1 C pz Vector 6 Occ=2.000000D+00 E=-3.860949D-01 MO Center= 3.4D-03, -2.2D-02, 2.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.311456 2 N px 16 0.284428 2 N px 3 0.268758 1 C px 13 -0.253079 2 N py 17 -0.231117 2 N py 4 -0.218384 1 C py 7 0.216525 1 C px 8 -0.175942 1 C py Vector 7 Occ=2.000000D+00 E=-3.310696D-01 MO Center= -1.8D-01, -2.4D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.502648 1 C s 14 0.308241 2 N pz 18 0.302995 2 N pz 4 -0.300709 1 C py 3 -0.244813 1 C px 13 0.168735 2 N py Vector 8 Occ=0.000000D+00 E=-1.127070D-01 MO Center= -1.8D-02, -3.4D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.744128 3 H s 6 -0.549233 1 C s 18 0.346785 2 N pz 14 0.289385 2 N pz 19 0.276125 3 H s 17 -0.164892 2 N py Vector 9 Occ=0.000000D+00 E= 5.282009D-02 MO Center= -1.4D-01, -2.0D-01, -8.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.552975 1 C px 16 -0.493034 2 N px 8 -0.449330 1 C py 17 0.400624 2 N py 3 0.315323 1 C px 12 -0.301381 2 N px 4 -0.256222 1 C py 13 0.244893 2 N py Vector 10 Occ=0.000000D+00 E= 7.846217D-02 MO Center= -1.6D-01, -2.2D-01, -3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.854229 1 C pz 20 0.774919 3 H s 18 -0.505151 2 N pz 5 0.427593 1 C pz 6 -0.338648 1 C s 8 -0.263757 1 C py 14 -0.253367 2 N pz 7 -0.203020 1 C px Vector 11 Occ=0.000000D+00 E= 3.776404D-01 MO Center= -4.9D-01, -6.2D-01, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.656151 2 N s 6 2.541457 1 C s 8 1.613392 1 C py 7 1.321478 1 C px 9 0.792577 1 C pz 17 0.779617 2 N py 16 0.639085 2 N px 20 -0.505394 3 H s 18 0.422737 2 N pz Vector 12 Occ=0.000000D+00 E= 6.988818D-01 MO Center= -4.0D-01, -5.1D-01, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.819655 1 C px 3 0.810511 1 C px 8 0.666026 1 C py 4 -0.658596 1 C py Vector 13 Occ=0.000000D+00 E= 7.308558D-01 MO Center= -3.8D-01, -4.9D-01, -3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.086323 1 C pz 20 1.016102 3 H s 5 -0.774897 1 C pz 19 -0.495359 3 H s 4 0.436465 1 C py 8 -0.430021 1 C py 3 0.344407 1 C px 7 -0.335051 1 C px Vector 14 Occ=0.000000D+00 E= 8.546515D-01 MO Center= -1.4D-01, -1.9D-01, -5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.467948 1 C s 20 -0.829227 3 H s 15 -0.820492 2 N s 17 0.731668 2 N py 4 0.679078 1 C py 19 0.648274 3 H s 16 0.599846 2 N px 3 0.556606 1 C px 18 0.401741 2 N pz 5 0.363482 1 C pz Vector 15 Occ=0.000000D+00 E= 8.863867D-01 MO Center= -4.9D-03, -2.0D-02, -7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.105939 2 N s 6 1.013072 1 C s 19 -0.943837 3 H s 17 0.718963 2 N py 5 0.616263 1 C pz 16 0.592068 2 N px 18 0.594242 2 N pz 20 0.553193 3 H s 8 0.521463 1 C py 9 -0.436486 1 C pz Vector 16 Occ=0.000000D+00 E= 1.111554D+00 MO Center= 2.7D-01, 3.0D-01, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.077203 2 N pz 14 -0.943488 2 N pz 17 -0.445694 2 N py 9 -0.441076 1 C pz 16 -0.347907 2 N px 13 0.345965 2 N py 12 0.268639 2 N px 8 0.195004 1 C py 7 0.152619 1 C px Vector 17 Occ=0.000000D+00 E= 1.126662D+00 MO Center= 2.7D-01, 3.0D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.946446 2 N px 12 -0.806578 2 N px 17 -0.769053 2 N py 13 0.655401 2 N py 7 -0.408234 1 C px 8 0.331718 1 C py center of mass -------------- x = -0.04843981 y = -0.10580596 z = -0.11165192 moments of inertia (a.u.) ------------------ 27.452797344947 -11.753905058524 -6.573269009993 -11.753905058524 22.753733637148 -7.875950188035 -6.573269009993 -7.875950188035 23.974706479324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.001982 0.326441 0.326441 -0.654864 1 0 1 0 0.010699 0.720191 0.720191 -1.429683 1 0 0 1 -0.806938 1.082436 1.082436 -2.971809 2 2 0 0 -9.291032 -7.070614 -7.070614 4.850196 2 1 1 0 -0.674363 -3.310039 -3.310039 5.945716 2 1 0 1 -0.563497 -1.961249 -1.961249 3.359001 2 0 2 0 -9.554646 -8.436885 -8.436885 7.319123 2 0 1 1 -0.695028 -2.395866 -2.395866 4.096703 2 0 0 2 -6.260590 -8.651469 -8.651469 11.042347 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.707897 -0.911703 -0.460126 0.088438 0.106192 0.162481 2 N 0.513181 0.577174 0.391232 -0.116335 -0.141473 -0.104168 3 H 0.000252 0.000322 -2.949680 0.027897 0.035281 -0.058313 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.779450 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 56.4 Time prior to 1st pass: 56.4 #quartets = 3.072D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303003 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615872 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7654507678 -1.16D+02 1.02D-02 2.45D-02 56.8 d= 0,ls=0.0,diis 2 -92.7718109564 -6.36D-03 2.85D-03 9.02D-04 56.8 d= 0,ls=0.0,diis 3 -92.7717628022 4.82D-05 1.53D-03 2.18D-03 57.0 d= 0,ls=0.0,diis 4 -92.7720045221 -2.42D-04 4.14D-04 1.90D-04 57.0 d= 0,ls=0.0,diis 5 -92.7720244883 -2.00D-05 1.63D-04 1.08D-05 57.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7720263685 -1.88D-06 3.99D-05 5.04D-07 57.1 d= 0,ls=0.0,diis 7 -92.7720264983 -1.30D-07 7.41D-06 5.10D-09 57.1 Total DFT energy = -92.772026498273 One electron energy = -169.649180306062 Coulomb energy = 66.552961390095 Exchange-Corr. energy = -12.429036773095 Nuclear repulsion energy = 22.753229190789 Numeric. integr. density = 13.999998855508 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431308D+01 MO Center= 3.1D-01, 3.5D-01, 3.5D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984660 2 N s Vector 2 Occ=2.000000D+00 E=-1.019564D+01 MO Center= -4.5D-01, -5.8D-01, -3.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984668 1 C s Vector 3 Occ=2.000000D+00 E=-9.815017D-01 MO Center= 1.7D-02, -8.3D-03, -6.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.552643 2 N s 10 -0.193456 2 N s 11 0.190215 2 N s 2 0.165577 1 C s 4 0.162154 1 C py Vector 4 Occ=2.000000D+00 E=-4.591863D-01 MO Center= 1.3D-02, -3.8D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.326830 3 H s 14 -0.294582 2 N pz 18 -0.277520 2 N pz 5 -0.245944 1 C pz 19 0.224466 3 H s 9 -0.175829 1 C pz Vector 5 Occ=2.000000D+00 E=-4.413843D-01 MO Center= 1.7D-01, 1.7D-01, -4.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.700117 2 N s 6 -0.542789 1 C s 13 0.227613 2 N py 12 0.186491 2 N px 2 -0.179216 1 C s 17 0.161381 2 N py 10 -0.155390 2 N s 1 0.153982 1 C s Vector 6 Occ=2.000000D+00 E=-3.739981D-01 MO Center= 2.3D-02, -1.6D-03, -9.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.316735 2 N px 16 0.309163 2 N px 13 -0.259216 2 N py 17 -0.253019 2 N py 3 0.249900 1 C px 7 0.211822 1 C px 4 -0.204518 1 C py 8 -0.173355 1 C py Vector 7 Occ=2.000000D+00 E=-3.148994D-01 MO Center= -3.5D-01, -4.6D-01, 5.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.657650 1 C s 4 -0.305629 1 C py 3 -0.249077 1 C px 13 0.237343 2 N py 17 0.237508 2 N py 12 0.196285 2 N px 16 0.196712 2 N px Vector 8 Occ=0.000000D+00 E=-1.210619D-01 MO Center= 1.1D-02, 3.9D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811128 3 H s 18 0.365825 2 N pz 19 0.302105 3 H s 14 0.293607 2 N pz 6 -0.285381 1 C s 9 0.220103 1 C pz 15 -0.218509 2 N s 5 0.187750 1 C pz Vector 9 Occ=0.000000D+00 E= 8.357756D-03 MO Center= -2.2D-01, -3.0D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.714795 1 C pz 18 -0.542448 2 N pz 5 0.443561 1 C pz 14 -0.338915 2 N pz 20 0.177036 3 H s Vector 10 Occ=0.000000D+00 E= 2.246435D-02 MO Center= -1.9D-01, -2.6D-01, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.510723 1 C px 16 -0.442092 2 N px 8 -0.417976 1 C py 17 0.361808 2 N py 3 0.336198 1 C px 12 -0.292791 2 N px 4 -0.275144 1 C py 13 0.239620 2 N py Vector 11 Occ=0.000000D+00 E= 3.890682D-01 MO Center= -4.9D-01, -6.3D-01, -1.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.313430 2 N s 6 2.181892 1 C s 8 1.626570 1 C py 7 1.331810 1 C px 17 0.903836 2 N py 16 0.739097 2 N px 20 -0.387994 3 H s 13 0.163926 2 N py Vector 12 Occ=0.000000D+00 E= 7.096291D-01 MO Center= -4.8D-01, -6.1D-01, -3.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.825382 1 C px 3 0.807805 1 C px 8 0.675493 1 C py 4 -0.661107 1 C py Vector 13 Occ=0.000000D+00 E= 7.224501D-01 MO Center= -2.9D-01, -3.8D-01, -3.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.029555 3 H s 9 0.982420 1 C pz 5 -0.783823 1 C pz 19 -0.625051 3 H s 4 0.322112 1 C py 8 -0.262068 1 C py 3 0.251089 1 C px 17 0.226283 2 N py 7 -0.198775 1 C px 16 0.186270 2 N px Vector 14 Occ=0.000000D+00 E= 7.748937D-01 MO Center= -3.1D-01, -4.0D-01, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.705098 1 C pz 5 0.667190 1 C pz 6 0.621908 1 C s 4 0.602695 1 C py 15 -0.570121 2 N s 17 0.564029 2 N py 3 0.503908 1 C px 16 0.465630 2 N px 19 -0.463175 3 H s 20 0.291447 3 H s Vector 15 Occ=0.000000D+00 E= 8.793559D-01 MO Center= -2.5D-01, -3.2D-01, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.914956 3 H s 20 -0.906635 3 H s 4 0.579688 1 C py 6 0.545193 1 C s 3 0.470598 1 C px 8 -0.360827 1 C py 18 -0.360286 2 N pz 7 -0.291491 1 C px 5 -0.238951 1 C pz 9 0.238326 1 C pz Vector 16 Occ=0.000000D+00 E= 1.093252D+00 MO Center= 1.1D-01, 1.1D-01, -7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.950714 1 C s 18 -0.859556 2 N pz 14 0.785628 2 N pz 6 -0.634122 1 C s 17 0.381756 2 N py 9 0.309339 1 C pz 16 0.298691 2 N px 13 -0.206251 2 N py 12 -0.156240 2 N px 19 -0.155470 3 H s Vector 17 Occ=0.000000D+00 E= 1.104050D+00 MO Center= 3.1D-01, 3.5D-01, 3.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.919246 2 N px 12 -0.801998 2 N px 17 -0.752311 2 N py 13 0.656355 2 N py 7 -0.370869 1 C px 8 0.303519 1 C py center of mass -------------- x = -0.07272571 y = -0.14398427 z = -0.13324972 moments of inertia (a.u.) ------------------ 28.038890979517 -16.131850257548 -0.402886071551 -16.131850257548 21.542622522890 -0.329535082832 -0.402886071551 -0.329535082832 32.913759318753 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.028399 0.505648 0.505648 -0.982897 1 0 1 0 0.049890 0.997646 0.997646 -1.945401 1 0 0 1 -0.777784 1.242592 1.242592 -3.262967 2 2 0 0 -9.854549 -8.264915 -8.264915 6.675280 2 1 1 0 -1.030123 -4.618440 -4.618440 8.206758 2 1 0 1 -0.075336 -0.203541 -0.203541 0.331745 2 0 2 0 -10.271098 -10.201466 -10.201466 10.131835 2 0 1 1 -0.108528 -0.265940 -0.265940 0.423351 2 0 0 2 -5.869037 -7.296195 -7.296195 8.723353 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.845306 -1.089424 -0.060143 0.021226 0.025376 0.028715 2 N 0.584078 0.655827 0.006813 -0.021448 -0.026950 0.038048 3 H 0.000389 0.000357 -2.949801 0.000222 0.001575 -0.066763 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 5 energy= -92.772026 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 57.4 Time prior to 1st pass: 57.4 #quartets = 3.003D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302960 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615628 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7716422839 -1.14D+02 1.27D-02 5.10D-02 58.0 d= 0,ls=0.0,diis 2 -92.7791248856 -7.48D-03 5.74D-03 1.35D-02 58.1 d= 0,ls=0.0,diis 3 -92.7783838886 7.41D-04 4.29D-03 2.13D-02 58.2 d= 0,ls=0.0,diis 4 -92.7804642343 -2.08D-03 1.49D-03 2.44D-03 58.3 d= 0,ls=0.0,diis 5 -92.7807978858 -3.34D-04 2.14D-04 1.15D-05 58.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7808008652 -2.98D-06 4.11D-05 3.92D-07 58.4 d= 0,ls=0.0,diis 7 -92.7808009813 -1.16D-07 5.09D-06 3.09D-09 58.5 Total DFT energy = -92.780800981253 One electron energy = -166.369574894368 Coulomb energy = 64.884127890326 Exchange-Corr. energy = -12.347411931165 Nuclear repulsion energy = 21.052057953955 Numeric. integr. density = 14.000000187961 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432413D+01 MO Center= 3.1D-01, 3.5D-01, -2.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984571 2 N s Vector 2 Occ=2.000000D+00 E=-1.022686D+01 MO Center= -4.8D-01, -6.2D-01, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984796 1 C s Vector 3 Occ=2.000000D+00 E=-9.290173D-01 MO Center= 2.2D-02, -7.4D-03, -1.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579566 2 N s 10 -0.194997 2 N s 11 0.186433 2 N s 2 0.151658 1 C s Vector 4 Occ=2.000000D+00 E=-4.929503D-01 MO Center= 9.4D-02, 8.6D-02, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474938 1 C s 15 -0.442999 2 N s 14 0.246208 2 N pz 20 -0.227303 3 H s 18 0.213312 2 N pz 2 0.177176 1 C s 19 -0.161911 3 H s Vector 5 Occ=2.000000D+00 E=-4.171338D-01 MO Center= -1.0D-02, -4.2D-02, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468109 2 N s 6 -0.368132 1 C s 14 0.237678 2 N pz 20 -0.234874 3 H s 18 0.229178 2 N pz 19 -0.165614 3 H s Vector 6 Occ=2.000000D+00 E=-3.466556D-01 MO Center= 2.2D-02, -9.6D-03, -5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.325274 2 N px 12 0.312784 2 N px 17 -0.268847 2 N py 13 -0.258524 2 N py 3 0.239120 1 C px 7 0.223920 1 C px 4 -0.197638 1 C py 8 -0.185076 1 C py Vector 7 Occ=2.000000D+00 E=-3.123223D-01 MO Center= -2.9D-01, -3.9D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.593536 1 C s 17 0.276247 2 N py 4 -0.265316 1 C py 13 0.264801 2 N py 16 0.228290 2 N px 12 0.218537 2 N px 3 -0.215515 1 C px 5 0.192433 1 C pz Vector 8 Occ=0.000000D+00 E=-1.027550D-01 MO Center= -2.1D-01, -2.8D-01, -6.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.705392 3 H s 9 0.445980 1 C pz 5 0.364551 1 C pz 15 -0.345782 2 N s 19 0.260659 3 H s 18 0.155502 2 N pz Vector 9 Occ=0.000000D+00 E=-1.982460D-02 MO Center= -2.1D-01, -2.9D-01, 6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.461284 1 C px 16 -0.396720 2 N px 8 -0.381263 1 C py 3 0.347516 1 C px 17 0.327900 2 N py 4 -0.287231 1 C py 12 -0.285184 2 N px 13 0.235712 2 N py Vector 10 Occ=0.000000D+00 E=-9.125758D-03 MO Center= -5.3D-02, -9.2D-02, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.616859 2 N pz 20 0.540920 3 H s 9 -0.454845 1 C pz 14 0.409453 2 N pz 5 -0.289694 1 C pz 15 -0.280873 2 N s 17 0.166361 2 N py Vector 11 Occ=0.000000D+00 E= 3.311100D-01 MO Center= -3.4D-01, -4.5D-01, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.665706 2 N s 6 1.534485 1 C s 8 1.194928 1 C py 7 0.978335 1 C px 17 0.791411 2 N py 16 0.645955 2 N px 9 -0.474226 1 C pz 18 -0.416248 2 N pz 13 0.218117 2 N py 4 0.205944 1 C py Vector 12 Occ=0.000000D+00 E= 7.116551D-01 MO Center= -5.2D-01, -6.6D-01, -1.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.814478 1 C py 4 0.768885 1 C py 7 -0.676930 1 C px 3 0.640211 1 C px 20 0.436280 3 H s 19 -0.377187 3 H s 15 0.262316 2 N s 5 0.240015 1 C pz 9 -0.190758 1 C pz 6 -0.172583 1 C s Vector 13 Occ=0.000000D+00 E= 7.134547D-01 MO Center= -5.1D-01, -6.6D-01, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.824713 1 C px 3 0.805010 1 C px 8 0.681647 1 C py 4 -0.665361 1 C py Vector 14 Occ=0.000000D+00 E= 7.312923D-01 MO Center= -4.9D-01, -6.4D-01, 2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.152149 1 C pz 5 -1.022571 1 C pz 20 0.521623 3 H s 8 -0.237330 1 C py 19 -0.224904 3 H s 7 -0.173556 1 C px 4 0.168354 1 C py 15 0.155510 2 N s Vector 15 Occ=0.000000D+00 E= 8.179304D-01 MO Center= -2.3D-02, -3.7D-02, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.125186 3 H s 19 1.035466 3 H s 15 0.440952 2 N s 18 -0.385915 2 N pz 13 0.294840 2 N py 4 0.290264 1 C py 14 0.266073 2 N pz 8 -0.259445 1 C py 12 0.248913 2 N px 3 0.236992 1 C px Vector 16 Occ=0.000000D+00 E= 1.090083D+00 MO Center= 3.1D-01, 3.5D-01, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.878768 2 N px 12 0.799819 2 N px 17 0.726324 2 N py 13 -0.661071 2 N py 7 0.314910 1 C px 8 -0.260281 1 C py Vector 17 Occ=0.000000D+00 E= 1.108749D+00 MO Center= -2.9D-01, -3.8D-01, -3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.685127 1 C s 2 -1.377253 1 C s 20 -0.530670 3 H s 19 0.422405 3 H s 15 -0.387300 2 N s 17 0.371772 2 N py 9 -0.326044 1 C pz 16 0.311551 2 N px 14 -0.307217 2 N pz 18 0.217746 2 N pz center of mass -------------- x = -0.09699537 y = -0.18419395 z = -0.13355336 moments of inertia (a.u.) ------------------ 33.992049872221 -17.826001876362 7.816045265901 -17.826001876362 26.773632260119 9.745931899932 7.816045265901 9.745931899932 36.379031157356 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.060039 0.625330 0.625330 -1.310698 1 0 1 0 -0.054833 1.216789 1.216789 -2.488412 1 0 0 1 -0.750202 1.258121 1.258121 -3.266445 2 2 0 0 -9.950677 -8.683676 -8.683676 7.416676 2 1 1 0 -0.919529 -5.036611 -5.036611 9.153693 2 1 0 1 0.527035 2.130140 2.130140 -3.733246 2 0 2 0 -10.320902 -10.838905 -10.838905 11.356908 2 0 1 1 0.618838 2.579914 2.579914 -4.540989 2 0 0 2 -6.192222 -8.423009 -8.423009 10.653795 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.909388 -1.179604 0.393439 -0.068601 -0.083818 0.034487 2 N 0.592182 0.655539 -0.382475 0.086827 0.104051 0.042140 3 H 0.000356 0.000436 -2.949749 -0.018226 -0.020233 -0.076627 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.780801 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 58.6 Time prior to 1st pass: 58.6 #quartets = 3.002D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302924 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615466 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7710647576 -1.13D+02 8.97D-03 2.36D-02 58.8 d= 0,ls=0.0,diis 2 -92.7748330793 -3.77D-03 5.36D-03 1.04D-02 58.8 d= 0,ls=0.0,diis 3 -92.7725483728 2.28D-03 4.54D-03 2.94D-02 58.9 d= 0,ls=0.0,diis 4 -92.7758026852 -3.25D-03 1.04D-03 1.15D-03 58.9 d= 0,ls=0.0,diis 5 -92.7759718209 -1.69D-04 1.22D-04 3.47D-06 58.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7759726837 -8.63D-07 2.27D-05 1.71D-07 59.0 d= 0,ls=0.0,diis 7 -92.7759727318 -4.81D-08 8.41D-06 6.47D-09 59.0 Total DFT energy = -92.775972731799 One electron energy = -164.015921133689 Coulomb energy = 63.716236916272 Exchange-Corr. energy = -12.304723186118 Nuclear repulsion energy = 19.828434671736 Numeric. integr. density = 14.000000049499 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432139D+01 MO Center= 2.9D-01, 3.2D-01, -3.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984489 2 N s Vector 2 Occ=2.000000D+00 E=-1.025138D+01 MO Center= -4.4D-01, -5.8D-01, 4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984911 1 C s Vector 3 Occ=2.000000D+00 E=-8.763857D-01 MO Center= 4.2D-02, 1.7D-02, -2.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605792 2 N s 10 -0.200969 2 N s 11 0.189725 2 N s 6 0.176765 1 C s Vector 4 Occ=2.000000D+00 E=-5.383009D-01 MO Center= 2.0D-02, -5.8D-03, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499819 1 C s 15 -0.360368 2 N s 14 0.270955 2 N pz 18 0.214910 2 N pz 2 0.189418 1 C s 20 -0.188372 3 H s 19 -0.180583 3 H s 1 -0.162367 1 C s Vector 5 Occ=2.000000D+00 E=-3.903950D-01 MO Center= -8.9D-02, -1.4D-01, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433680 1 C s 15 -0.423987 2 N s 14 -0.249399 2 N pz 18 -0.236164 2 N pz 20 0.222981 3 H s 19 0.163591 3 H s 4 -0.161885 1 C py Vector 6 Occ=2.000000D+00 E=-3.201058D-01 MO Center= 2.5D-02, -6.7D-03, -7.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.336447 2 N px 12 0.308711 2 N px 17 -0.282017 2 N py 13 -0.258768 2 N py 3 0.233229 1 C px 7 0.233152 1 C px 4 -0.195498 1 C py 8 -0.195433 1 C py Vector 7 Occ=2.000000D+00 E=-3.104712D-01 MO Center= -1.2D-01, -1.8D-01, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.472407 1 C s 5 0.310408 1 C pz 17 0.297683 2 N py 13 0.274012 2 N py 16 0.248376 2 N px 9 0.233106 1 C pz 12 0.228359 2 N px 4 -0.157336 1 C py Vector 8 Occ=0.000000D+00 E=-1.061539D-01 MO Center= -2.9D-01, -3.9D-01, 4.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.436451 1 C pz 20 0.412827 3 H s 5 0.347256 1 C pz 15 -0.328863 2 N s 8 0.268385 1 C py 4 0.249903 1 C py 7 0.234022 1 C px 3 0.216679 1 C px 19 0.181102 3 H s Vector 9 Occ=0.000000D+00 E=-5.128099D-02 MO Center= -1.9D-01, -2.7D-01, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.429343 1 C px 16 -0.367045 2 N px 8 -0.359885 1 C py 3 0.350846 1 C px 17 0.307665 2 N py 4 -0.294087 1 C py 12 -0.276143 2 N px 13 0.231469 2 N py Vector 10 Occ=0.000000D+00 E= 3.770831D-02 MO Center= 1.5D-03, -1.0D-02, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.000184 3 H s 15 -0.645015 2 N s 18 0.575209 2 N pz 14 0.341506 2 N pz 9 -0.281159 1 C pz 17 0.264104 2 N py 16 0.233313 2 N px 5 -0.162241 1 C pz 19 0.157731 3 H s Vector 11 Occ=0.000000D+00 E= 2.537705D-01 MO Center= -2.0D-01, -2.8D-01, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.077638 2 N s 6 1.047572 1 C s 8 0.766600 1 C py 9 -0.677515 1 C pz 18 -0.667593 2 N pz 7 0.628522 1 C px 17 0.545811 2 N py 16 0.443658 2 N px 14 -0.283731 2 N pz 4 0.249005 1 C py Vector 12 Occ=0.000000D+00 E= 7.011976D-01 MO Center= -5.8D-01, -7.5D-01, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.944593 1 C py 7 0.777347 1 C px 4 -0.709597 1 C py 9 -0.695468 1 C pz 15 -0.696069 2 N s 3 -0.585130 1 C px 5 0.466059 1 C pz 6 0.441711 1 C s 18 -0.194103 2 N pz 17 0.188382 2 N py Vector 13 Occ=0.000000D+00 E= 7.047202D-01 MO Center= -4.6D-01, -5.9D-01, 3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.915556 1 C pz 5 0.898170 1 C pz 4 0.349684 1 C py 19 -0.336289 3 H s 8 -0.319573 1 C py 3 0.311749 1 C px 7 -0.286871 1 C px 20 0.223604 3 H s 15 -0.158663 2 N s Vector 14 Occ=0.000000D+00 E= 7.134273D-01 MO Center= -4.7D-01, -6.1D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.813344 1 C px 3 0.800234 1 C px 8 0.681763 1 C py 4 -0.670774 1 C py Vector 15 Occ=0.000000D+00 E= 8.285651D-01 MO Center= -6.8D-03, -1.7D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.184620 3 H s 19 1.082338 3 H s 9 -0.403476 1 C pz 2 0.293483 1 C s 5 0.294827 1 C pz 15 0.282663 2 N s 14 0.245103 2 N pz 13 0.238728 2 N py 12 0.205193 2 N px 18 -0.196419 2 N pz Vector 16 Occ=0.000000D+00 E= 1.084058D+00 MO Center= 2.9D-01, 3.2D-01, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.845244 2 N px 12 0.796573 2 N px 17 0.708502 2 N py 13 -0.667705 2 N py 7 0.277397 1 C px 8 -0.232520 1 C py Vector 17 Occ=0.000000D+00 E= 1.116928D+00 MO Center= -1.1D-01, -1.7D-01, -1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692392 1 C s 2 -1.185783 1 C s 17 0.698962 2 N py 20 -0.595368 3 H s 16 0.579244 2 N px 19 0.476379 3 H s 9 -0.467559 1 C pz 13 -0.422730 2 N py 15 -0.380518 2 N s 12 -0.353168 2 N px center of mass -------------- x = -0.08740450 y = -0.17522183 z = -0.08430846 moments of inertia (a.u.) ------------------ 44.047603439764 -15.334151636852 14.737600831691 -15.334151636852 37.850818624898 18.208345382716 14.737600831691 18.208345382716 31.292024624267 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.155036 0.513020 0.513020 -1.181076 1 0 1 0 -0.166500 1.100317 1.100317 -2.367135 1 0 0 1 -0.745658 0.927612 0.927612 -2.600881 2 2 0 0 -9.668723 -8.022620 -8.022620 6.376518 2 1 1 0 -0.492638 -4.183020 -4.183020 7.873403 2 1 0 1 0.788364 4.028825 4.028825 -7.269287 2 0 2 0 -9.861342 -9.823819 -9.823819 9.786297 2 0 1 1 0.934566 4.919637 4.919637 -8.904708 2 0 0 2 -6.822192 -11.942800 -11.942800 17.063407 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.840961 -1.098400 0.892638 -0.094477 -0.115324 0.105539 2 N 0.552039 0.603254 -0.715273 0.114958 0.137924 -0.031456 3 H 0.000419 0.000485 -2.949794 -0.020481 -0.022600 -0.074083 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.15 | ---------------------------------------- string: finished bead 7 energy= -92.775973 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 59.2 Time prior to 1st pass: 59.2 #quartets = 2.999D+03 #integrals = 2.259D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302922 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615466 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8346198495 -1.14D+02 5.50D-03 7.03D-03 59.5 d= 0,ls=0.0,diis 2 -92.8362433425 -1.62D-03 1.80D-03 9.19D-04 59.5 d= 0,ls=0.0,diis 3 -92.8359613156 2.82D-04 1.60D-03 3.56D-03 59.6 d= 0,ls=0.0,diis 4 -92.8363326431 -3.71D-04 4.20D-04 1.64D-04 59.6 d= 0,ls=0.0,diis 5 -92.8363547554 -2.21D-05 5.21D-05 1.03D-06 59.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8363549397 -1.84D-07 1.13D-05 4.40D-08 59.7 d= 0,ls=0.0,diis 7 -92.8363549504 -1.07D-08 1.87D-06 3.60D-10 59.7 Total DFT energy = -92.836354950388 One electron energy = -167.409378334734 Coulomb energy = 65.452490030932 Exchange-Corr. energy = -12.400332270678 Nuclear repulsion energy = 21.520865624092 Numeric. integr. density = 14.000000400717 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430810D+01 MO Center= 2.1D-01, 2.1D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984566 2 N s Vector 2 Occ=2.000000D+00 E=-1.021639D+01 MO Center= -2.8D-01, -3.9D-01, 6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984739 1 C s Vector 3 Occ=2.000000D+00 E=-9.086880D-01 MO Center= 2.4D-02, -9.5D-03, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606807 2 N s 10 -0.204179 2 N s 11 0.196082 2 N s Vector 4 Occ=2.000000D+00 E=-5.834332D-01 MO Center= 8.8D-02, 7.7D-02, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.341389 2 N pz 6 0.320201 1 C s 15 -0.288715 2 N s 18 0.265576 2 N pz 19 -0.226535 3 H s 20 -0.181386 3 H s 2 0.157469 1 C s Vector 5 Occ=2.000000D+00 E=-3.702885D-01 MO Center= -4.6D-02, -9.6D-02, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.432808 1 C s 15 -0.398882 2 N s 17 -0.222161 2 N py 13 -0.216378 2 N py 16 -0.194638 2 N px 12 -0.189749 2 N px 4 -0.178099 1 C py 14 -0.165662 2 N pz 18 -0.162404 2 N pz 3 -0.153287 1 C px Vector 6 Occ=2.000000D+00 E=-3.396470D-01 MO Center= 4.7D-02, 1.5D-02, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.339315 2 N px 12 0.315446 2 N px 17 -0.291382 2 N py 13 -0.270884 2 N py 3 0.223134 1 C px 7 0.198558 1 C px 4 -0.191613 1 C py 8 -0.170509 1 C py Vector 7 Occ=2.000000D+00 E=-3.129853D-01 MO Center= -1.3D-01, -2.2D-01, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638100 1 C s 5 0.360745 1 C pz 17 0.253460 2 N py 13 0.225453 2 N py 9 0.215621 1 C pz 16 0.215227 2 N px 12 0.191164 2 N px Vector 8 Occ=0.000000D+00 E=-6.851532D-02 MO Center= -1.3D-01, -1.9D-01, -4.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.507637 3 H s 15 -0.439015 2 N s 8 0.334032 1 C py 4 0.307830 1 C py 7 0.293748 1 C px 9 0.290451 1 C pz 3 0.268527 1 C px 17 -0.203022 2 N py 19 0.191764 3 H s 5 0.176011 1 C pz Vector 9 Occ=0.000000D+00 E=-1.210074D-02 MO Center= -1.3D-01, -2.1D-01, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.468772 1 C px 8 -0.402550 1 C py 16 -0.385445 2 N px 3 0.348176 1 C px 17 0.330995 2 N py 4 -0.298990 1 C py 12 -0.262643 2 N px 13 0.225541 2 N py Vector 10 Occ=0.000000D+00 E= 7.327961D-02 MO Center= -5.1D-02, -7.3D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.118421 3 H s 15 -0.811334 2 N s 18 0.541938 2 N pz 9 -0.335306 1 C pz 17 0.294156 2 N py 14 0.285780 2 N pz 16 0.265484 2 N px 5 -0.204423 1 C pz 13 0.157876 2 N py Vector 11 Occ=0.000000D+00 E= 3.586504D-01 MO Center= -2.1D-01, -3.0D-01, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.607380 1 C s 15 -1.589183 2 N s 9 -1.321995 1 C pz 18 -1.062101 2 N pz 8 0.806429 1 C py 7 0.661085 1 C px 17 0.470127 2 N py 20 -0.420129 3 H s 16 0.378469 2 N px 14 -0.299091 2 N pz Vector 12 Occ=0.000000D+00 E= 7.000100D-01 MO Center= -2.9D-01, -3.9D-01, 1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.940777 1 C pz 9 -0.905733 1 C pz 19 -0.517912 3 H s 20 0.452703 3 H s 15 -0.313004 2 N s 2 -0.176211 1 C s 3 0.159924 1 C px 4 0.160192 1 C py 18 0.155522 2 N pz Vector 13 Occ=0.000000D+00 E= 7.283504D-01 MO Center= -3.1D-01, -4.2D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.812213 1 C px 3 0.793245 1 C px 8 0.697475 1 C py 4 -0.681186 1 C py Vector 14 Occ=0.000000D+00 E= 7.383732D-01 MO Center= -3.1D-01, -4.2D-01, 6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.796795 1 C py 8 -0.796982 1 C py 3 0.678560 1 C px 7 -0.679888 1 C px 15 0.304522 2 N s 5 -0.238752 1 C pz 9 0.189626 1 C pz 20 -0.172496 3 H s Vector 15 Occ=0.000000D+00 E= 8.553310D-01 MO Center= -2.1D-02, -4.4D-02, -8.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.045451 3 H s 20 -1.022288 3 H s 9 -0.551720 1 C pz 5 0.492966 1 C pz 14 0.312538 2 N pz 2 0.278502 1 C s 6 -0.206250 1 C s 13 0.160551 2 N py Vector 16 Occ=0.000000D+00 E= 1.087416D+00 MO Center= 2.1D-01, 2.1D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.861475 2 N px 12 0.790996 2 N px 17 0.739778 2 N py 13 -0.679255 2 N py 7 0.305688 1 C px 8 -0.262505 1 C py Vector 17 Occ=0.000000D+00 E= 1.097654D+00 MO Center= 2.1D-01, 2.1D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.181474 1 C s 17 0.888031 2 N py 16 0.751016 2 N px 13 -0.688725 2 N py 12 -0.585590 2 N px 2 -0.546512 1 C s 9 -0.537936 1 C pz 18 -0.486612 2 N pz 20 -0.423424 3 H s 15 -0.401039 2 N s center of mass -------------- x = -0.03533574 y = -0.12212369 z = -0.02108661 moments of inertia (a.u.) ------------------ 43.269583070496 -6.873859347423 12.158308438555 -6.873859347423 40.460167849606 15.122938384727 12.158308438555 15.122938384727 14.037060308538 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.111151 0.183249 0.183249 -0.477649 1 0 1 0 -0.101974 0.773860 0.773860 -1.649693 1 0 0 1 -0.992149 0.377376 0.377376 -1.746902 2 2 0 0 -9.161637 -5.992587 -5.992587 2.823537 2 1 1 0 -0.243239 -1.869104 -1.869104 3.494969 2 1 0 1 0.689761 3.379441 3.379441 -6.069120 2 0 2 0 -9.259196 -6.835996 -6.835996 4.412797 2 0 1 1 0.826955 4.176945 4.176945 -7.526934 2 0 0 2 -6.895133 -14.320035 -14.320035 21.744937 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.538584 -0.741122 1.169826 -0.058979 -0.071902 0.116349 2 N 0.393356 0.399504 -0.830856 0.076484 0.090348 -0.046311 3 H 0.000363 0.000515 -2.949869 -0.017505 -0.018446 -0.070038 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.836355 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 59.9 Time prior to 1st pass: 59.9 #quartets = 2.999D+03 #integrals = 2.254D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302924 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2153898 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8418947646 -1.14D+02 9.02D-03 2.87D-02 60.1 d= 0,ls=0.0,diis 2 -92.8446937166 -2.80D-03 6.10D-03 1.70D-02 60.1 d= 0,ls=0.0,diis 3 -92.8431482635 1.55D-03 4.57D-03 2.89D-02 60.2 d= 0,ls=0.0,diis 4 -92.8463298449 -3.18D-03 8.65D-04 7.20D-04 60.2 d= 0,ls=0.0,diis 5 -92.8464298152 -1.00D-04 5.95D-05 1.27D-06 60.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8464300614 -2.46D-07 1.07D-05 5.04D-08 60.3 d= 0,ls=0.0,diis 7 -92.8464300705 -9.11D-09 4.61D-06 1.87D-09 60.3 Total DFT energy = -92.846430070509 One electron energy = -167.433265122559 Coulomb energy = 65.470416009894 Exchange-Corr. energy = -12.409316379026 Nuclear repulsion energy = 21.525735421182 Numeric. integr. density = 13.999999683077 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430551D+01 MO Center= 1.2D-01, 9.4D-02, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984468 2 N s Vector 2 Occ=2.000000D+00 E=-1.021649D+01 MO Center= -1.2D-01, -2.0D-01, 7.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984773 1 C s Vector 3 Occ=2.000000D+00 E=-8.932449D-01 MO Center= 2.7D-02, -1.3D-02, -2.3D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.614907 2 N s 10 -0.209571 2 N s 11 0.204818 2 N s 5 -0.154563 1 C pz Vector 4 Occ=2.000000D+00 E=-6.215521D-01 MO Center= 5.5D-02, 3.1D-02, -6.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.357834 2 N pz 18 0.284528 2 N pz 6 0.272962 1 C s 19 -0.236733 3 H s 15 -0.234630 2 N s 2 0.153643 1 C s Vector 5 Occ=2.000000D+00 E=-3.482003D-01 MO Center= -7.2D-02, -1.3D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466960 1 C s 15 -0.305377 2 N s 17 -0.244512 2 N py 16 -0.231966 2 N px 13 -0.228859 2 N py 12 -0.217314 2 N px 4 -0.184740 1 C py 3 -0.169263 1 C px Vector 6 Occ=2.000000D+00 E=-3.350043D-01 MO Center= 4.6D-02, 3.9D-03, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.337211 2 N px 17 -0.314310 2 N py 12 0.309059 2 N px 13 -0.288070 2 N py 3 0.207610 1 C px 4 -0.193511 1 C py 7 0.181681 1 C px 8 -0.169343 1 C py Vector 7 Occ=2.000000D+00 E=-3.202878D-01 MO Center= 2.3D-02, -4.4D-02, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.628049 1 C s 5 0.331689 1 C pz 17 0.232294 2 N py 16 0.212605 2 N px 13 0.206735 2 N py 12 0.189038 2 N px 9 0.187387 1 C pz 15 -0.176022 2 N s Vector 8 Occ=0.000000D+00 E=-3.380453D-02 MO Center= -2.7D-02, -8.4D-02, 2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.403571 1 C py 20 0.400811 3 H s 7 0.380144 1 C px 15 -0.372076 2 N s 4 0.329443 1 C py 3 0.308098 1 C px 17 -0.292061 2 N py 16 -0.268461 2 N px 13 -0.202791 2 N py 12 -0.187971 2 N px Vector 9 Occ=0.000000D+00 E=-1.372740D-02 MO Center= -5.3D-02, -1.2D-01, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.454694 1 C px 8 -0.423815 1 C py 16 -0.362391 2 N px 3 0.339597 1 C px 17 0.337780 2 N py 4 -0.316535 1 C py 12 -0.244504 2 N px 13 0.227899 2 N py Vector 10 Occ=0.000000D+00 E= 7.144307D-02 MO Center= -3.7D-02, -5.0D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239705 3 H s 15 -1.009402 2 N s 18 0.482777 2 N pz 9 -0.237813 1 C pz 5 -0.224599 1 C pz 14 0.214061 2 N pz 16 0.211803 2 N px 17 0.211996 2 N py 19 0.166643 3 H s Vector 11 Occ=0.000000D+00 E= 3.572025D-01 MO Center= -9.8D-02, -1.7D-01, 4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.572058 1 C s 9 -1.561299 1 C pz 15 -1.407613 2 N s 18 -1.264235 2 N pz 20 -0.708763 3 H s 8 0.393841 1 C py 7 0.321161 1 C px 14 -0.319575 2 N pz 5 -0.252064 1 C pz 17 0.221174 2 N py Vector 12 Occ=0.000000D+00 E= 6.643878D-01 MO Center= -1.5D-01, -2.1D-01, 7.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.041294 1 C pz 5 -0.871691 1 C pz 19 0.667495 3 H s 20 -0.612577 3 H s 15 0.585245 2 N s 6 -0.417385 1 C s 2 0.227700 1 C s Vector 13 Occ=0.000000D+00 E= 7.342820D-01 MO Center= -1.3D-01, -2.2D-01, 8.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.782611 1 C px 3 0.765400 1 C px 8 0.729465 1 C py 4 -0.713422 1 C py Vector 14 Occ=0.000000D+00 E= 7.358702D-01 MO Center= -1.4D-01, -2.2D-01, 8.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.787044 1 C py 4 0.767552 1 C py 7 -0.733811 1 C px 3 0.715514 1 C px Vector 15 Occ=0.000000D+00 E= 9.138122D-01 MO Center= -3.6D-03, -3.9D-02, -4.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.954997 3 H s 20 -0.805654 3 H s 5 0.617885 1 C pz 9 -0.502530 1 C pz 14 0.475472 2 N pz 2 0.388261 1 C s 6 -0.370179 1 C s Vector 16 Occ=0.000000D+00 E= 1.084443D+00 MO Center= 1.2D-01, 9.5D-02, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.826489 2 N px 17 0.770369 2 N py 12 0.763519 2 N px 13 -0.711675 2 N py 7 0.288340 1 C px 8 -0.268760 1 C py Vector 17 Occ=0.000000D+00 E= 1.085298D+00 MO Center= 1.5D-01, 1.3D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.831471 2 N py 16 0.764807 2 N px 13 -0.732635 2 N py 12 -0.677233 2 N px 6 0.666939 1 C s 9 -0.347878 1 C pz 18 -0.346919 2 N pz 2 -0.302691 1 C s 15 -0.237919 2 N s 20 -0.219523 3 H s center of mass -------------- x = 0.01515880 y = -0.07844355 z = 0.06260451 moments of inertia (a.u.) ------------------ 48.827712456054 -1.644444114148 6.986284203924 -1.644444114148 48.107494466154 8.971873931470 6.986284203924 8.971873931470 3.374673615640 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.088670 -0.146582 -0.146582 0.204493 1 0 1 0 -0.062238 0.498570 0.498570 -1.059378 1 0 0 1 -1.042074 -0.212758 -0.212758 -0.616558 2 2 0 0 -8.921170 -4.793905 -4.793905 0.666640 2 1 1 0 -0.037029 -0.421565 -0.421565 0.806101 2 1 0 1 0.318166 1.899250 1.899250 -3.480334 2 0 2 0 -8.934298 -5.020538 -5.020538 1.106779 2 0 1 1 0.379865 2.466395 2.466395 -4.552924 2 0 0 2 -7.047164 -17.403134 -17.403134 27.759105 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.228292 -0.384143 1.472786 -0.034326 -0.042307 0.173622 2 N 0.224860 0.177837 -0.929031 0.041459 0.048464 -0.126239 3 H 0.000225 0.000626 -2.950056 -0.007133 -0.006157 -0.047383 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.02 | 0.13 | ---------------------------------------- string: finished bead 9 energy= -92.846430 string: sum0,sum0_old= 0.37099434173553414 0.49525538308504258 1 T 0.10000000000000002 5 @zts 7 0.055419 0.278869 -92.9066825 -92.7808010 -92.8817133 -92.7720265 -92.8313548 string: Path Energy # 7 string: 1 -92.906682492969779 string: 2 -92.890158066021371 string: 3 -92.843958511476870 string: 4 -92.779450085992295 string: 5 -92.772026498272609 string: 6 -92.780800981252625 string: 7 -92.775972731799200 string: 8 -92.836354950387516 string: 9 -92.846430070509186 string: 10 -92.881713271394148 string: iteration # 8 string: = 0.11262907790470984 string: = 2.1762226358414631 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 60.6 Time prior to 1st pass: 60.6 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302924 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615466 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8916215439 -1.16D+02 4.13D-03 5.94D-03 60.9 d= 0,ls=0.0,diis 2 -92.8927630440 -1.14D-03 8.49D-04 1.63D-04 61.0 d= 0,ls=0.0,diis 3 -92.8927379868 2.51D-05 5.92D-04 4.64D-04 61.0 d= 0,ls=0.0,diis 4 -92.8927817180 -4.37D-05 1.76D-04 5.89D-05 61.0 d= 0,ls=0.0,diis 5 -92.8927883981 -6.68D-06 2.22D-05 2.61D-07 61.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8927884407 -4.26D-08 3.33D-06 3.66D-09 61.2 d= 0,ls=0.0,diis 7 -92.8927884417 -9.67D-10 6.10D-07 4.48D-11 61.3 Total DFT energy = -92.892788441694 One electron energy = -171.203900184037 Coulomb energy = 67.388664194716 Exchange-Corr. energy = -12.535985228310 Nuclear repulsion energy = 23.458432775936 Numeric. integr. density = 14.000000366427 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428817D+01 MO Center= 1.1D-01, 1.5D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984836 2 N s Vector 2 Occ=2.000000D+00 E=-1.018322D+01 MO Center= -1.2D-01, -1.9D-01, -5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984613 1 C s Vector 3 Occ=2.000000D+00 E=-9.362490D-01 MO Center= 1.9D-02, 2.2D-02, 1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564269 2 N s 10 -0.192649 2 N s 11 0.191688 2 N s 5 0.183639 1 C pz 14 -0.180608 2 N pz 2 0.173734 1 C s 6 0.174148 1 C s 1 -0.153377 1 C s Vector 4 Occ=2.000000D+00 E=-6.022756D-01 MO Center= -6.0D-02, -9.3D-02, -1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.407848 1 C s 5 -0.306646 1 C pz 19 0.289637 3 H s 15 -0.252162 2 N s 9 -0.158802 1 C pz 20 0.155292 3 H s Vector 5 Occ=2.000000D+00 E=-3.785276D-01 MO Center= 1.2D-01, 1.8D-01, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.508626 2 N s 14 0.248913 2 N pz 13 0.246931 2 N py 5 -0.220890 1 C pz 17 0.216842 2 N py 6 -0.211262 1 C s 18 0.204795 2 N pz 12 0.161992 2 N px Vector 6 Occ=2.000000D+00 E=-3.592064D-01 MO Center= -2.0D-03, -1.0D-02, 5.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.318547 2 N px 3 0.298953 1 C px 16 0.288143 2 N px 7 0.276548 1 C px 13 -0.208040 2 N py 4 -0.195243 1 C py 17 -0.188184 2 N py 8 -0.180610 1 C py Vector 7 Occ=2.000000D+00 E=-3.515580D-01 MO Center= -6.1D-02, -1.0D-01, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.345842 2 N pz 18 0.296745 2 N pz 15 0.280006 2 N s 4 -0.276158 1 C py 8 -0.240712 1 C py 3 -0.180672 1 C px 13 -0.173430 2 N py 17 -0.158967 2 N py 7 -0.157083 1 C px Vector 8 Occ=0.000000D+00 E=-2.836651D-02 MO Center= -9.6D-02, -1.5D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654692 1 C s 20 -0.577697 3 H s 17 0.427701 2 N py 8 -0.373672 1 C py 13 0.318181 2 N py 16 0.279004 2 N px 4 -0.271296 1 C py 7 -0.244578 1 C px 12 0.207660 2 N px 9 -0.184230 1 C pz Vector 9 Occ=0.000000D+00 E= 1.790725D-02 MO Center= -2.6D-02, -4.6D-02, -5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.549147 1 C px 16 -0.519340 2 N px 8 -0.358644 1 C py 17 0.339177 2 N py 12 -0.335914 2 N px 3 0.328331 1 C px 13 0.219383 2 N py 4 -0.214430 1 C py Vector 10 Occ=0.000000D+00 E= 1.548092D-01 MO Center= 2.5D-02, 3.8D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.796451 3 H s 6 -1.618436 1 C s 9 0.587734 1 C pz 8 -0.486492 1 C py 18 -0.358698 2 N pz 7 -0.316015 1 C px 15 0.292684 2 N s 5 0.261828 1 C pz 17 0.212801 2 N py 14 -0.172669 2 N pz Vector 11 Occ=0.000000D+00 E= 3.490428D-01 MO Center= -1.4D-02, -2.6D-02, -4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.515193 2 N s 9 2.458771 1 C pz 6 1.444175 1 C s 20 1.406161 3 H s 18 1.060105 2 N pz 8 0.517498 1 C py 17 0.412974 2 N py 7 0.345124 1 C px 16 0.272793 2 N px 19 -0.207810 3 H s Vector 12 Occ=0.000000D+00 E= 6.972036D-01 MO Center= -1.4D-01, -2.1D-01, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.897523 1 C px 3 0.880506 1 C px 8 0.586163 1 C py 4 -0.575049 1 C py Vector 13 Occ=0.000000D+00 E= 7.160584D-01 MO Center= -2.7D-01, -4.2D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.881047 1 C py 8 -0.835400 1 C py 3 0.575342 1 C px 7 -0.544184 1 C px 9 0.483749 1 C pz 20 0.449497 3 H s 15 -0.300357 2 N s 6 0.234836 1 C s 18 0.223001 2 N pz 17 0.181057 2 N py Vector 14 Occ=0.000000D+00 E= 7.960051D-01 MO Center= -1.9D-01, -2.9D-01, -6.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.824550 1 C pz 19 0.774230 3 H s 5 -0.728251 1 C pz 15 -0.670958 2 N s 20 0.538675 3 H s 6 -0.434360 1 C s 14 -0.263385 2 N pz 13 0.162507 2 N py Vector 15 Occ=0.000000D+00 E= 9.517505D-01 MO Center= 2.1D-02, 2.7D-02, -3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.073450 2 N pz 5 0.853564 1 C pz 20 -0.857471 3 H s 19 0.845419 3 H s 6 0.840080 1 C s 15 -0.728695 2 N s 2 0.432570 1 C s 14 -0.197662 2 N pz 17 0.171071 2 N py 8 0.150562 1 C py Vector 16 Occ=0.000000D+00 E= 1.128958D+00 MO Center= 1.1D-01, 1.6D-01, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.989856 2 N px 12 -0.872583 2 N px 17 -0.646490 2 N py 13 0.569898 2 N py 7 -0.371702 1 C px 8 0.242758 1 C py Vector 17 Occ=0.000000D+00 E= 1.129780D+00 MO Center= 2.1D-01, 3.1D-01, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.917205 1 C s 17 0.811269 2 N py 13 -0.718650 2 N py 18 0.656201 2 N pz 14 -0.585061 2 N pz 16 0.531771 2 N px 12 -0.471071 2 N px 9 0.402507 1 C pz 2 -0.376850 1 C s 15 -0.377818 2 N s center of mass -------------- x = -0.00106053 y = -0.01483343 z = 0.00721116 moments of inertia (a.u.) ------------------ 40.492780841734 -1.827621079831 -5.879138309864 -1.827621079831 38.944406446882 -8.833981787479 -5.879138309864 -8.833981787479 3.969778397662 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024462 -0.004912 -0.004912 -0.014638 1 0 1 0 -0.033006 0.083901 0.083901 -0.200808 1 0 0 1 -0.999627 0.183993 0.183993 -1.367612 2 2 0 0 -8.543959 -4.574632 -4.574632 0.605306 2 1 1 0 -0.031875 -0.472906 -0.472906 0.913936 2 1 0 1 -0.222038 -1.580601 -1.580601 2.939163 2 0 2 0 -8.569177 -4.975780 -4.975780 1.382384 2 0 1 1 -0.332195 -2.373685 -2.373685 4.415175 2 0 0 2 -7.312160 -15.247151 -15.247151 23.182142 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.234193 -0.367268 -1.010693 -0.028464 -0.043341 -0.054698 2 N 0.198648 0.286125 1.092325 0.018588 0.028303 0.035910 3 H -0.000021 -0.000074 -2.949733 0.009876 0.015038 0.018788 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.892788 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 61.9 Time prior to 1st pass: 61.9 #quartets = 3.071D+03 #integrals = 2.278D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302922 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615456 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8482421167 -1.17D+02 8.64D-03 2.68D-02 62.4 d= 0,ls=0.0,diis 2 -92.8533032696 -5.06D-03 3.14D-03 2.03D-03 62.4 d= 0,ls=0.0,diis 3 -92.8523628005 9.40D-04 2.33D-03 1.11D-02 62.6 d= 0,ls=0.0,diis 4 -92.8535542328 -1.19D-03 3.59D-04 1.01D-04 62.7 d= 0,ls=0.0,diis 5 -92.8535675030 -1.33D-05 6.73D-05 3.10D-06 62.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8535679645 -4.62D-07 8.46D-06 2.90D-08 62.8 d= 0,ls=0.0,diis 7 -92.8535679703 -5.72D-09 1.47D-06 2.43D-10 62.9 Total DFT energy = -92.853567970250 One electron energy = -171.748614424242 Coulomb energy = 67.670509564220 Exchange-Corr. energy = -12.522114635004 Nuclear repulsion energy = 23.746651524775 Numeric. integr. density = 13.999999984352 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428502D+01 MO Center= 1.8D-01, 2.5D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984755 2 N s Vector 2 Occ=2.000000D+00 E=-1.018187D+01 MO Center= -2.4D-01, -3.8D-01, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.622067D-01 MO Center= 1.6D-02, 4.8D-03, 4.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.526173 2 N s 11 0.194561 2 N s 10 -0.192194 2 N s 2 0.176638 1 C s 1 -0.154706 1 C s 14 -0.154081 2 N pz 6 0.152589 1 C s Vector 4 Occ=2.000000D+00 E=-5.451050D-01 MO Center= -1.0D-01, -1.7D-01, -9.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.441296 1 C s 15 -0.366055 2 N s 5 -0.292268 1 C pz 19 0.261421 3 H s 20 0.193752 3 H s 9 -0.160758 1 C pz Vector 5 Occ=2.000000D+00 E=-3.911692D-01 MO Center= 1.1D-01, 1.5D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.456231 2 N s 13 0.300881 2 N py 6 -0.286880 1 C s 17 0.264505 2 N py 5 -0.203535 1 C pz 12 0.195586 2 N px 16 0.171802 2 N px Vector 6 Occ=2.000000D+00 E=-3.703186D-01 MO Center= -8.4D-03, -3.3D-02, 4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.326737 2 N px 3 0.295565 1 C px 16 0.296171 2 N px 7 0.259224 1 C px 13 -0.211850 2 N py 4 -0.191637 1 C py 17 -0.192032 2 N py 8 -0.168075 1 C py Vector 7 Occ=2.000000D+00 E=-3.438461D-01 MO Center= -4.1D-02, -8.6D-02, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.413604 2 N pz 18 0.362942 2 N pz 15 0.321035 2 N s 4 -0.283436 1 C py 6 0.223363 1 C s 8 -0.196669 1 C py 3 -0.184740 1 C px Vector 8 Occ=0.000000D+00 E=-7.623897D-02 MO Center= -7.7D-02, -1.3D-01, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685917 1 C s 20 -0.634115 3 H s 17 0.332370 2 N py 13 0.269429 2 N py 18 -0.246046 2 N pz 8 -0.218784 1 C py 19 -0.219316 3 H s 16 0.213476 2 N px 4 -0.203365 1 C py 14 -0.185933 2 N pz Vector 9 Occ=0.000000D+00 E= 3.349593D-02 MO Center= -7.3D-02, -1.3D-01, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.573706 1 C px 16 -0.527477 2 N px 8 -0.371980 1 C py 17 0.342005 2 N py 3 0.332435 1 C px 12 -0.331886 2 N px 4 -0.215545 1 C py 13 0.215188 2 N py Vector 10 Occ=0.000000D+00 E= 1.456701D-01 MO Center= -3.4D-02, -5.9D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.516442 3 H s 6 -0.978280 1 C s 9 0.852599 1 C pz 8 -0.509185 1 C py 18 -0.380245 2 N pz 5 0.359965 1 C pz 7 -0.323121 1 C px 17 0.260038 2 N py 4 -0.195183 1 C py 16 0.165471 2 N px Vector 11 Occ=0.000000D+00 E= 3.455599D-01 MO Center= -2.7D-01, -4.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.496672 2 N s 6 -2.168057 1 C s 9 -1.668100 1 C pz 8 -1.143969 1 C py 18 -0.810697 2 N pz 7 -0.755468 1 C px 17 -0.623422 2 N py 16 -0.410892 2 N px Vector 12 Occ=0.000000D+00 E= 6.972964D-01 MO Center= -2.6D-01, -4.1D-01, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.894545 1 C px 3 0.880866 1 C px 8 0.580001 1 C py 4 -0.571132 1 C py Vector 13 Occ=0.000000D+00 E= 7.393763D-01 MO Center= -4.2D-01, -6.6D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.899462 1 C pz 4 0.815418 1 C py 8 -0.782534 1 C py 20 0.594067 3 H s 3 0.525605 1 C px 7 -0.499965 1 C px 5 -0.375306 1 C pz 15 -0.273340 2 N s 17 0.236936 2 N py 2 -0.186757 1 C s Vector 14 Occ=0.000000D+00 E= 8.503272D-01 MO Center= 4.6D-02, 7.0D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.213160 3 H s 20 -1.132703 3 H s 6 0.369565 1 C s 5 0.286317 1 C pz 18 0.256968 2 N pz 14 -0.208651 2 N pz 15 -0.171708 2 N s 13 0.160027 2 N py Vector 15 Occ=0.000000D+00 E= 8.746444D-01 MO Center= -7.0D-02, -1.3D-01, -6.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.419678 1 C s 5 0.989633 1 C pz 18 0.882496 2 N pz 15 -0.792405 2 N s 9 -0.722980 1 C pz 17 0.614970 2 N py 20 -0.466162 3 H s 16 0.406003 2 N px 4 0.382732 1 C py 3 0.256308 1 C px Vector 16 Occ=0.000000D+00 E= 1.129081D+00 MO Center= 1.8D-01, 2.5D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.005844 2 N px 12 -0.873865 2 N px 17 -0.652169 2 N py 13 0.566597 2 N py 7 -0.400354 1 C px 8 0.259581 1 C py Vector 17 Occ=0.000000D+00 E= 1.143328D+00 MO Center= 1.6D-01, 2.2D-01, 5.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.190383 2 N pz 14 -0.992363 2 N pz 2 0.375379 1 C s 8 0.320217 1 C py 15 -0.305761 2 N s 20 0.281887 3 H s 19 -0.229241 3 H s 17 0.227563 2 N py 5 -0.208960 1 C pz 7 0.209135 1 C px center of mass -------------- x = -0.02743364 y = -0.07877440 z = -0.05691128 moments of inertia (a.u.) ------------------ 35.439738653627 -6.050253164033 -8.275102852749 -6.050253164033 30.257339289410 -12.429010117689 -8.275102852749 -12.429010117689 13.164459502536 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027384 0.171859 0.171859 -0.371103 1 0 1 0 -0.030796 0.516896 0.516896 -1.064589 1 0 0 1 -0.900498 0.666356 0.666356 -2.233210 2 2 0 0 -8.750507 -5.378008 -5.378008 2.005508 2 1 1 0 -0.205801 -1.629937 -1.629937 3.054073 2 1 0 1 -0.468032 -2.313253 -2.313253 4.158475 2 0 2 0 -8.919811 -6.794998 -6.794998 4.670186 2 0 1 1 -0.708492 -3.491460 -3.491460 6.274429 2 0 0 2 -7.028206 -12.260315 -12.260315 17.492424 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.451654 -0.723216 -0.831115 -0.017025 -0.027676 0.111564 2 N 0.334142 0.467812 0.814751 -0.009968 -0.014491 -0.069477 3 H -0.000174 0.000026 -2.949776 0.026993 0.042167 -0.042087 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 3 energy= -92.853568 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 63.8 Time prior to 1st pass: 63.8 #quartets = 3.079D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302918 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615426 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7829553037 -1.17D+02 1.32D-02 5.45D-02 64.9 d= 0,ls=0.0,diis 2 -92.7937190289 -1.08D-02 4.12D-03 3.24D-03 65.1 d= 0,ls=0.0,diis 3 -92.7924161886 1.30D-03 3.08D-03 1.62D-02 65.2 d= 0,ls=0.0,diis 4 -92.7941512156 -1.74D-03 6.17D-04 1.79D-04 65.2 d= 0,ls=0.0,diis 5 -92.7941767278 -2.55D-05 1.47D-04 1.61D-05 65.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7941793087 -2.58D-06 1.51D-05 8.13D-08 65.4 d= 0,ls=0.0,diis 7 -92.7941793256 -1.68D-08 2.61D-06 8.18D-10 65.5 Total DFT energy = -92.794179325567 One electron energy = -172.174322249433 Coulomb energy = 67.873563209930 Exchange-Corr. energy = -12.511207159327 Nuclear repulsion energy = 24.017786873263 Numeric. integr. density = 14.000000131463 Total iterative time = 1.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428822D+01 MO Center= 2.4D-01, 3.3D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984810 2 N s Vector 2 Occ=2.000000D+00 E=-1.018045D+01 MO Center= -3.1D-01, -5.0D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984651 1 C s Vector 3 Occ=2.000000D+00 E=-9.906423D-01 MO Center= 2.2D-02, 5.8D-03, -2.7D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523067 2 N s 10 -0.193375 2 N s 11 0.193777 2 N s 2 0.175873 1 C s 4 0.171405 1 C py 1 -0.154424 1 C s Vector 4 Occ=2.000000D+00 E=-4.986360D-01 MO Center= -8.9D-02, -1.5D-01, -6.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.409564 2 N s 6 0.380825 1 C s 5 -0.284027 1 C pz 20 0.241872 3 H s 19 0.233892 3 H s 9 -0.179558 1 C pz 14 -0.174042 2 N pz Vector 5 Occ=2.000000D+00 E=-4.075363D-01 MO Center= 1.6D-01, 2.1D-01, 8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.535593 2 N s 6 -0.394579 1 C s 13 0.296014 2 N py 17 0.245302 2 N py 12 0.192927 2 N px 5 -0.171869 1 C pz 16 0.159417 2 N px 2 -0.153894 1 C s Vector 6 Occ=2.000000D+00 E=-3.826945D-01 MO Center= 8.9D-03, -1.6D-02, 9.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.334548 2 N px 16 0.306505 2 N px 3 0.289380 1 C px 7 0.238254 1 C px 13 -0.218592 2 N py 17 -0.200269 2 N py 4 -0.189076 1 C py 8 -0.155673 1 C py Vector 7 Occ=2.000000D+00 E=-3.330948D-01 MO Center= -1.2D-01, -2.2D-01, 3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.463066 1 C s 14 0.330819 2 N pz 18 0.321132 2 N pz 4 -0.318948 1 C py 3 -0.209038 1 C px 15 0.175425 2 N s 13 0.165823 2 N py 8 -0.160005 1 C py Vector 8 Occ=0.000000D+00 E=-1.060745D-01 MO Center= -1.6D-02, -3.9D-02, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.718727 3 H s 6 -0.573783 1 C s 18 0.354772 2 N pz 14 0.291541 2 N pz 19 0.265538 3 H s 17 -0.202174 2 N py 13 -0.170005 2 N py Vector 9 Occ=0.000000D+00 E= 4.652088D-02 MO Center= -1.1D-01, -1.9D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.588926 1 C px 16 -0.526861 2 N px 8 -0.384799 1 C py 17 0.344244 2 N py 3 0.339938 1 C px 12 -0.325938 2 N px 4 -0.222112 1 C py 13 0.212964 2 N py Vector 10 Occ=0.000000D+00 E= 8.644505D-02 MO Center= -1.2D-01, -2.1D-01, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.917314 3 H s 9 0.871692 1 C pz 18 -0.468175 2 N pz 6 -0.425954 1 C s 5 0.422701 1 C pz 8 -0.312161 1 C py 14 -0.227710 2 N pz 7 -0.193233 1 C px 17 0.175365 2 N py 4 -0.150124 1 C py Vector 11 Occ=0.000000D+00 E= 3.710161D-01 MO Center= -4.0D-01, -6.4D-01, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.599344 2 N s 6 2.496580 1 C s 8 1.667893 1 C py 7 1.100869 1 C px 9 0.900937 1 C pz 17 0.818396 2 N py 16 0.540780 2 N px 18 0.491636 2 N pz 20 -0.491639 3 H s Vector 12 Occ=0.000000D+00 E= 6.988096D-01 MO Center= -3.3D-01, -5.3D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.886660 1 C px 3 0.875405 1 C px 8 0.579330 1 C py 4 -0.571975 1 C py Vector 13 Occ=0.000000D+00 E= 7.361192D-01 MO Center= -3.6D-01, -5.7D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.087824 1 C pz 20 0.980215 3 H s 5 -0.755839 1 C pz 8 -0.530246 1 C py 4 0.527086 1 C py 19 -0.434556 3 H s 3 0.335084 1 C px 7 -0.333062 1 C px 17 0.156549 2 N py Vector 14 Occ=0.000000D+00 E= 8.453538D-01 MO Center= -1.1D-01, -1.8D-01, -6.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.289510 1 C s 20 -0.900210 3 H s 19 0.729242 3 H s 4 0.685381 1 C py 17 0.666020 2 N py 15 -0.657954 2 N s 3 0.452820 1 C px 16 0.440097 2 N px 5 0.406390 1 C pz 18 0.400354 2 N pz Vector 15 Occ=0.000000D+00 E= 8.909955D-01 MO Center= 2.2D-02, 1.6D-02, -6.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.095473 2 N s 6 1.085462 1 C s 19 -0.916760 3 H s 17 0.794857 2 N py 18 0.641354 2 N pz 5 0.620591 1 C pz 8 0.526298 1 C py 16 0.527244 2 N px 20 0.491501 3 H s 9 -0.405394 1 C pz Vector 16 Occ=0.000000D+00 E= 1.112365D+00 MO Center= 2.2D-01, 3.1D-01, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.114155 2 N pz 14 -0.962895 2 N pz 17 -0.407721 2 N py 9 -0.391389 1 C pz 13 0.338708 2 N py 8 0.264488 1 C py 16 -0.252682 2 N px 12 0.209452 2 N px 7 0.167994 1 C px Vector 17 Occ=0.000000D+00 E= 1.125210D+00 MO Center= 2.4D-01, 3.3D-01, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.015886 2 N px 12 -0.870167 2 N px 17 -0.663763 2 N py 13 0.568553 2 N py 7 -0.429378 1 C px 8 0.280550 1 C py center of mass -------------- x = -0.02714611 y = -0.09403529 z = -0.13385066 moments of inertia (a.u.) ------------------ 30.584655978651 -10.614425925225 -6.526932886404 -10.614425925225 21.538112029791 -9.715799676366 -6.526932886404 -9.715799676366 23.077874031421 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.008970 0.179231 0.179231 -0.367432 1 0 1 0 0.001327 0.636092 0.636092 -1.270857 1 0 0 1 -0.799371 1.236165 1.236165 -3.271701 2 2 0 0 -9.109302 -6.313386 -6.313386 3.517470 2 1 1 0 -0.569000 -2.955125 -2.955125 5.341251 2 1 0 1 -0.519858 -1.916223 -1.916223 3.312588 2 0 2 0 -9.586728 -8.868324 -8.868324 8.149920 2 0 1 1 -0.795607 -2.911396 -2.911396 5.027185 2 0 0 2 -6.397945 -9.108652 -9.108652 11.819358 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.589262 -0.946449 -0.553101 0.048777 0.071729 0.155187 2 N 0.452626 0.629663 0.428093 -0.075008 -0.112924 -0.099478 3 H -0.000237 0.000198 -2.949744 0.026230 0.041195 -0.055708 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- string: finished bead 4 energy= -92.794179 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 66.1 Time prior to 1st pass: 66.1 #quartets = 3.072D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302884 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1292148 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7593677225 -1.16D+02 1.54D-02 5.82D-02 66.9 d= 0,ls=0.0,diis 2 -92.7735745600 -1.42D-02 4.04D-03 2.42D-03 66.9 d= 0,ls=0.0,diis 3 -92.7727731322 8.01D-04 2.70D-03 1.11D-02 67.0 d= 0,ls=0.0,diis 4 -92.7740061936 -1.23D-03 3.80D-04 4.52D-05 67.0 d= 0,ls=0.0,diis 5 -92.7740130913 -6.90D-06 1.09D-04 3.19D-06 67.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7740137421 -6.51D-07 4.06D-05 7.31D-07 67.1 d= 0,ls=0.0,diis 7 -92.7740138776 -1.36D-07 7.92D-06 7.79D-09 67.1 Total DFT energy = -92.774013877586 One electron energy = -169.908254194327 Coulomb energy = 66.681238747380 Exchange-Corr. energy = -12.435803593659 Nuclear repulsion energy = 22.888805163019 Numeric. integr. density = 14.000000206103 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431216D+01 MO Center= 2.7D-01, 3.8D-01, 3.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984670 2 N s Vector 2 Occ=2.000000D+00 E=-1.019458D+01 MO Center= -3.8D-01, -6.0D-01, -9.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984687 1 C s Vector 3 Occ=2.000000D+00 E=-9.837375D-01 MO Center= 2.3D-02, 2.7D-03, -7.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547686 2 N s 10 -0.193042 2 N s 11 0.190574 2 N s 4 0.176074 1 C py 2 0.166559 1 C s 13 -0.158755 2 N py Vector 4 Occ=2.000000D+00 E=-4.639949D-01 MO Center= -3.0D-02, -6.7D-02, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.304255 2 N s 20 -0.298506 3 H s 14 0.267320 2 N pz 5 0.256070 1 C pz 18 0.243323 2 N pz 19 -0.222010 3 H s 6 -0.209287 1 C s 9 0.189541 1 C pz Vector 5 Occ=2.000000D+00 E=-4.383843D-01 MO Center= 1.8D-01, 2.5D-01, -6.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.638493 2 N s 6 -0.503778 1 C s 13 0.268498 2 N py 17 0.194322 2 N py 2 -0.178515 1 C s 12 0.175626 2 N px Vector 6 Occ=2.000000D+00 E=-3.755317D-01 MO Center= 2.6D-02, 6.4D-03, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.341242 2 N px 16 0.330692 2 N px 3 0.271501 1 C px 7 0.230034 1 C px 13 -0.224560 2 N py 17 -0.217618 2 N py 4 -0.178671 1 C py 8 -0.151379 1 C py Vector 7 Occ=2.000000D+00 E=-3.174272D-01 MO Center= -2.8D-01, -4.5D-01, 1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.639260 1 C s 4 -0.331289 1 C py 13 0.247427 2 N py 17 0.244309 2 N py 3 -0.217454 1 C px 18 0.183423 2 N pz 12 0.165169 2 N px 14 0.165272 2 N pz 16 0.163375 2 N px Vector 8 Occ=0.000000D+00 E=-1.189806D-01 MO Center= 2.7D-02, 3.1D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.800899 3 H s 18 0.391007 2 N pz 6 -0.337396 1 C s 14 0.315125 2 N pz 19 0.297598 3 H s 9 0.183686 1 C pz 15 -0.183364 2 N s 5 0.151007 1 C pz Vector 9 Occ=0.000000D+00 E= 1.446031D-02 MO Center= -1.9D-01, -3.2D-01, -6.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.744607 1 C pz 18 -0.515093 2 N pz 5 0.453400 1 C pz 20 0.326378 3 H s 14 -0.313712 2 N pz Vector 10 Occ=0.000000D+00 E= 2.384907D-02 MO Center= -1.5D-01, -2.6D-01, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.554443 1 C px 16 -0.481382 2 N px 8 -0.364860 1 C py 3 0.360381 1 C px 12 -0.317494 2 N px 17 0.316786 2 N py 4 -0.237156 1 C py 13 0.208935 2 N py Vector 11 Occ=0.000000D+00 E= 3.873029D-01 MO Center= -4.2D-01, -6.7D-01, -1.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.343885 2 N s 6 2.231805 1 C s 8 1.764246 1 C py 7 1.163592 1 C px 17 0.968071 2 N py 16 0.637903 2 N px 20 -0.442012 3 H s 9 0.182611 1 C pz 13 0.172276 2 N py Vector 12 Occ=0.000000D+00 E= 7.078121D-01 MO Center= -4.0D-01, -6.4D-01, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.890434 1 C px 3 0.872360 1 C px 8 0.585971 1 C py 4 -0.574077 1 C py Vector 13 Occ=0.000000D+00 E= 7.219424D-01 MO Center= -2.6D-01, -4.2D-01, -4.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.046553 3 H s 9 1.014590 1 C pz 5 -0.787796 1 C pz 19 -0.611907 3 H s 4 0.353543 1 C py 8 -0.295961 1 C py 17 0.223932 2 N py 3 0.221478 1 C px 7 -0.180365 1 C px 15 -0.176007 2 N s Vector 14 Occ=0.000000D+00 E= 7.886174D-01 MO Center= -2.2D-01, -3.7D-01, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.759462 1 C s 17 0.688576 2 N py 4 0.673295 1 C py 15 -0.668991 2 N s 5 0.665356 1 C pz 9 -0.663104 1 C pz 16 0.457422 2 N px 3 0.452522 1 C px 19 -0.432972 3 H s 18 0.302031 2 N pz Vector 15 Occ=0.000000D+00 E= 8.779454D-01 MO Center= -2.3D-01, -3.6D-01, -8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.954758 3 H s 20 -0.918263 3 H s 4 0.593565 1 C py 6 0.527368 1 C s 8 -0.430012 1 C py 3 0.387258 1 C px 18 -0.311598 2 N pz 7 -0.279300 1 C px 9 0.259039 1 C pz 5 -0.235971 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091100D+00 MO Center= 1.6D-01, 2.1D-01, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.924619 2 N pz 14 -0.852961 2 N pz 2 -0.808938 1 C s 6 0.540401 1 C s 17 -0.407249 2 N py 9 -0.346180 1 C pz 16 -0.254878 2 N px 13 0.226919 2 N py Vector 17 Occ=0.000000D+00 E= 1.105503D+00 MO Center= 2.7D-01, 3.8D-01, 3.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.994464 2 N px 12 -0.865736 2 N px 17 -0.654403 2 N py 13 0.569693 2 N py 7 -0.402615 1 C px 8 0.264958 1 C py center of mass -------------- x = -0.04716585 y = -0.13123695 z = -0.15908317 moments of inertia (a.u.) ------------------ 30.974976873619 -14.799915590109 -1.809348196205 -14.799915590109 18.305598709456 -2.565191410929 -1.809348196205 -2.565191410929 32.199570857040 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.024764 0.331342 0.331342 -0.637920 1 0 1 0 0.054001 0.913699 0.913699 -1.773397 1 0 0 1 -0.758176 1.426850 1.426850 -3.611876 2 2 0 0 -9.597646 -7.254913 -7.254913 4.912180 2 1 1 0 -0.925167 -4.204073 -4.204073 7.482980 2 1 0 1 -0.182053 -0.594196 -0.594196 1.006338 2 0 2 0 -10.390182 -10.919611 -10.919611 11.449041 2 0 1 1 -0.294565 -0.929339 -0.929339 1.564114 2 0 0 2 -5.943290 -7.435770 -7.435770 8.928250 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.710889 -1.139311 -0.182889 0.018745 0.027563 0.042699 2 N 0.518239 0.723174 0.062160 -0.023726 -0.036500 0.020708 3 H -0.000258 0.000256 -2.949663 0.004981 0.008937 -0.063406 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.774014 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 67.3 Time prior to 1st pass: 67.3 #quartets = 3.036D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242276 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1291966 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7731918974 -1.15D+02 1.57D-02 6.60D-02 67.7 d= 0,ls=0.0,diis 2 -92.7874297952 -1.42D-02 4.48D-03 5.98D-03 67.8 d= 0,ls=0.0,diis 3 -92.7875195438 -8.97D-05 2.62D-03 6.54D-03 67.8 d= 0,ls=0.0,diis 4 -92.7881563186 -6.37D-04 1.16D-03 1.61D-03 67.9 d= 0,ls=0.0,diis 5 -92.7883408125 -1.84D-04 2.62D-04 2.60D-05 67.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7883458951 -5.08D-06 4.58D-05 5.34D-07 67.9 d= 0,ls=0.0,diis 7 -92.7883460457 -1.51D-07 7.07D-06 5.43D-09 68.0 Total DFT energy = -92.788346045720 One electron energy = -168.545249927218 Coulomb energy = 65.992179434925 Exchange-Corr. energy = -12.405610558127 Nuclear repulsion energy = 22.170335004701 Numeric. integr. density = 13.999999762773 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431615D+01 MO Center= 2.6D-01, 3.6D-01, -1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984648 2 N s Vector 2 Occ=2.000000D+00 E=-1.020669D+01 MO Center= -4.0D-01, -6.4D-01, 1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984680 1 C s Vector 3 Occ=2.000000D+00 E=-9.631233D-01 MO Center= 1.3D-02, -1.7D-02, -1.3D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570444 2 N s 10 -0.194514 2 N s 11 0.187527 2 N s 2 0.159503 1 C s 4 0.157460 1 C py Vector 4 Occ=2.000000D+00 E=-4.857096D-01 MO Center= 1.2D-01, 1.5D-01, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.370042 2 N s 6 0.364737 1 C s 14 0.279325 2 N pz 20 -0.267317 3 H s 18 0.249324 2 N pz 19 -0.187404 3 H s 13 -0.160427 2 N py 2 0.151069 1 C s Vector 5 Occ=2.000000D+00 E=-4.249483D-01 MO Center= 2.8D-02, 8.4D-03, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556236 2 N s 6 -0.416459 1 C s 14 0.189862 2 N pz 18 0.181396 2 N pz 13 0.173923 2 N py 20 -0.173933 3 H s 5 0.158970 1 C pz 9 0.152395 1 C pz Vector 6 Occ=2.000000D+00 E=-3.635247D-01 MO Center= 2.2D-02, -5.2D-03, -6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.344066 2 N px 12 0.340489 2 N px 3 0.262755 1 C px 7 0.229766 1 C px 17 -0.228379 2 N py 13 -0.226005 2 N py 4 -0.174405 1 C py 8 -0.152509 1 C py Vector 7 Occ=2.000000D+00 E=-3.114341D-01 MO Center= -3.1D-01, -5.1D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662656 1 C s 4 -0.303790 1 C py 17 0.281150 2 N py 13 0.271436 2 N py 3 -0.198828 1 C px 16 0.187114 2 N px 12 0.180391 2 N px 5 0.165360 1 C pz Vector 8 Occ=0.000000D+00 E=-1.032909D-01 MO Center= -1.0D-01, -1.7D-01, -9.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.799715 3 H s 9 0.372473 1 C pz 15 -0.353428 2 N s 5 0.309657 1 C pz 19 0.286501 3 H s 18 0.242161 2 N pz 14 0.175559 2 N pz Vector 9 Occ=0.000000D+00 E= 1.815163D-03 MO Center= -1.1D-01, -2.0D-01, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.612571 2 N pz 9 0.572637 1 C pz 14 -0.395661 2 N pz 5 0.353483 1 C pz 20 -0.341740 3 H s 15 0.198849 2 N s 17 -0.157467 2 N py Vector 10 Occ=0.000000D+00 E= 6.956376D-03 MO Center= -1.7D-01, -3.0D-01, 2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.529440 1 C px 16 -0.455760 2 N px 3 0.370198 1 C px 8 -0.351422 1 C py 12 -0.309916 2 N px 17 0.302515 2 N py 4 -0.245723 1 C py 13 0.205710 2 N py Vector 11 Occ=0.000000D+00 E= 3.767819D-01 MO Center= -3.7D-01, -6.0D-01, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.071925 2 N s 6 1.922329 1 C s 8 1.568959 1 C py 7 1.033975 1 C px 17 0.931990 2 N py 16 0.612371 2 N px 9 -0.436367 1 C pz 18 -0.366549 2 N pz 20 -0.228566 3 H s 13 0.192286 2 N py Vector 12 Occ=0.000000D+00 E= 7.139120D-01 MO Center= -4.2D-01, -6.8D-01, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.891599 1 C px 3 0.869480 1 C px 8 0.591792 1 C py 4 -0.577106 1 C py Vector 13 Occ=0.000000D+00 E= 7.278800D-01 MO Center= -2.2D-01, -3.5D-01, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.984292 3 H s 19 -0.719683 3 H s 4 0.614552 1 C py 9 0.539859 1 C pz 8 -0.499634 1 C py 5 -0.453591 1 C pz 3 0.400163 1 C px 17 0.346680 2 N py 7 -0.322416 1 C px 16 0.231556 2 N px Vector 14 Occ=0.000000D+00 E= 7.341424D-01 MO Center= -4.2D-01, -6.8D-01, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.034509 1 C pz 5 -0.917451 1 C pz 4 -0.436013 1 C py 3 -0.305034 1 C px 8 0.278538 1 C py 7 0.202503 1 C px 17 -0.173579 2 N py 6 -0.152067 1 C s Vector 15 Occ=0.000000D+00 E= 8.516438D-01 MO Center= -1.3D-01, -2.2D-01, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.936531 3 H s 19 0.876242 3 H s 4 0.576810 1 C py 18 -0.462156 2 N pz 3 0.378184 1 C px 8 -0.342646 1 C py 13 0.286256 2 N py 5 -0.274538 1 C pz 6 0.273500 1 C s 14 0.260221 2 N pz Vector 16 Occ=0.000000D+00 E= 1.096772D+00 MO Center= 2.7D-01, 3.6D-01, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.973349 2 N px 12 -0.864471 2 N px 17 -0.646048 2 N py 13 0.573786 2 N py 7 -0.375878 1 C px 8 0.249498 1 C py Vector 17 Occ=0.000000D+00 E= 1.102284D+00 MO Center= -1.7D-01, -3.0D-01, -3.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.348212 1 C s 6 -1.178435 1 C s 18 -0.573189 2 N pz 14 0.517927 2 N pz 20 0.286773 3 H s 19 -0.261859 3 H s 9 0.224384 1 C pz 17 0.152415 2 N py center of mass -------------- x = -0.07378915 y = -0.18185792 z = -0.16746175 moments of inertia (a.u.) ------------------ 33.519006468688 -15.364575120291 4.794448508726 -15.364575120291 20.295755976782 7.484448180924 4.794448508726 7.484448180924 33.456626001501 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.015437 0.491001 0.491001 -0.997439 1 0 1 0 -0.002645 1.227149 1.227149 -2.456942 1 0 0 1 -0.803289 1.460608 1.460608 -3.724504 2 2 0 0 -9.686769 -7.409132 -7.409132 5.131494 2 1 1 0 -0.942431 -4.402711 -4.402711 7.862991 2 1 0 1 0.356002 1.292877 1.292877 -2.229752 2 0 2 0 -10.499356 -11.307628 -11.307628 12.115900 2 0 1 1 0.515428 1.923281 1.923281 -3.331135 2 0 0 2 -5.905115 -7.844901 -7.844901 9.784687 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.750247 -1.211589 0.245513 -0.015426 -0.023433 0.007419 2 N 0.500610 0.687460 -0.321113 0.029473 0.042675 0.067382 3 H -0.000233 0.000374 -2.949785 -0.014047 -0.019243 -0.074800 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.788346 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 68.2 Time prior to 1st pass: 68.2 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242230 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1291723 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7846281230 -1.13D+02 1.29D-02 3.62D-02 68.7 d= 0,ls=0.0,diis 2 -92.7940199938 -9.39D-03 3.74D-03 4.50D-03 68.7 d= 0,ls=0.0,diis 3 -92.7930523916 9.68D-04 3.38D-03 1.40D-02 68.7 d= 0,ls=0.0,diis 4 -92.7944026040 -1.35D-03 1.17D-03 1.57D-03 68.8 d= 0,ls=0.0,diis 5 -92.7946134742 -2.11D-04 1.66D-04 9.30D-06 68.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7946154080 -1.93D-06 3.05D-05 2.59D-07 68.8 d= 0,ls=0.0,diis 7 -92.7946154828 -7.48D-08 7.52D-06 5.49D-09 68.9 Total DFT energy = -92.794615482833 One electron energy = -165.579973312826 Coulomb energy = 64.500650070808 Exchange-Corr. energy = -12.340588198111 Nuclear repulsion energy = 20.625295957296 Numeric. integr. density = 13.999999924077 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431931D+01 MO Center= 2.5D-01, 3.4D-01, -3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984564 2 N s Vector 2 Occ=2.000000D+00 E=-1.023677D+01 MO Center= -3.9D-01, -6.3D-01, 3.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984834 1 C s Vector 3 Occ=2.000000D+00 E=-9.035724D-01 MO Center= 2.1D-02, -5.2D-03, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.597204 2 N s 10 -0.198754 2 N s 11 0.187791 2 N s 6 0.158798 1 C s Vector 4 Occ=2.000000D+00 E=-5.311214D-01 MO Center= 5.5D-02, 5.3D-02, -4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.453802 1 C s 15 -0.368185 2 N s 14 0.284724 2 N pz 18 0.228761 2 N pz 20 -0.208305 3 H s 19 -0.189631 3 H s 2 0.177994 1 C s Vector 5 Occ=2.000000D+00 E=-3.962243D-01 MO Center= -5.1D-02, -1.1D-01, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.454423 2 N s 6 0.422092 1 C s 14 -0.229225 2 N pz 18 -0.219678 2 N pz 20 0.202518 3 H s 4 -0.160202 1 C py 13 -0.158794 2 N py 17 -0.152423 2 N py Vector 6 Occ=2.000000D+00 E=-3.336942D-01 MO Center= 1.9D-02, -1.1D-02, -8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.360092 2 N px 12 0.336278 2 N px 3 0.253318 1 C px 7 0.242999 1 C px 17 -0.241788 2 N py 13 -0.225798 2 N py 4 -0.170094 1 C py 8 -0.163166 1 C py Vector 7 Occ=2.000000D+00 E=-3.119295D-01 MO Center= -1.8D-01, -3.1D-01, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.550222 1 C s 17 0.307874 2 N py 5 0.291195 1 C pz 13 0.285098 2 N py 4 -0.206835 1 C py 9 0.205094 1 C pz 16 0.205834 2 N px 12 0.190341 2 N px Vector 8 Occ=0.000000D+00 E=-9.878810D-02 MO Center= -2.4D-01, -3.9D-01, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.503117 3 H s 9 0.453357 1 C pz 5 0.357287 1 C pz 15 -0.358683 2 N s 8 0.254687 1 C py 4 0.240906 1 C py 19 0.205294 3 H s 7 0.179268 1 C px 3 0.168265 1 C px Vector 9 Occ=0.000000D+00 E=-3.310281D-02 MO Center= -1.7D-01, -3.0D-01, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.484074 1 C px 16 -0.413286 2 N px 3 0.378312 1 C px 8 -0.325039 1 C py 12 -0.300463 2 N px 17 0.277510 2 N py 4 -0.254024 1 C py 13 0.201752 2 N py Vector 10 Occ=0.000000D+00 E= 3.224533D-02 MO Center= -1.0D-02, -3.2D-02, -9.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.927638 3 H s 18 0.609670 2 N pz 15 -0.570267 2 N s 14 0.366724 2 N pz 9 -0.324819 1 C pz 17 0.262670 2 N py 16 0.187473 2 N px 5 -0.183706 1 C pz Vector 11 Occ=0.000000D+00 E= 3.030435D-01 MO Center= -2.2D-01, -3.8D-01, 2.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.390062 2 N s 6 1.312940 1 C s 8 1.026577 1 C py 9 -0.725786 1 C pz 17 0.696688 2 N py 7 0.676094 1 C px 18 -0.656382 2 N pz 16 0.455849 2 N px 14 -0.248992 2 N pz 4 0.239637 1 C py Vector 12 Occ=0.000000D+00 E= 7.085430D-01 MO Center= -4.5D-01, -7.2D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.937935 1 C py 4 -0.823716 1 C py 7 0.633175 1 C px 3 -0.558296 1 C px 15 -0.341142 2 N s 5 -0.284380 1 C pz 19 0.256141 3 H s 20 -0.256890 3 H s 6 0.223942 1 C s 9 0.184665 1 C pz Vector 13 Occ=0.000000D+00 E= 7.159937D-01 MO Center= -4.1D-01, -6.7D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.886368 1 C px 3 0.867215 1 C px 8 0.595150 1 C py 4 -0.582298 1 C py Vector 14 Occ=0.000000D+00 E= 7.185580D-01 MO Center= -4.5D-01, -7.2D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.122801 1 C pz 5 -1.007361 1 C pz 15 0.457534 2 N s 8 -0.399118 1 C py 4 0.280200 1 C py 6 -0.268058 1 C s 7 -0.247463 1 C px 3 0.169717 1 C px Vector 15 Occ=0.000000D+00 E= 8.201247D-01 MO Center= 1.6D-02, 1.6D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.210334 3 H s 19 -1.091881 3 H s 15 -0.331437 2 N s 9 0.309305 1 C pz 13 -0.290248 2 N py 2 -0.257167 1 C s 14 -0.239424 2 N pz 18 0.228039 2 N pz 12 -0.199249 2 N px 5 -0.188226 1 C pz Vector 16 Occ=0.000000D+00 E= 1.086825D+00 MO Center= 2.5D-01, 3.4D-01, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.931291 2 N px 12 0.863252 2 N px 17 0.625319 2 N py 13 -0.579637 2 N py 7 0.319269 1 C px 8 -0.214379 1 C py Vector 17 Occ=0.000000D+00 E= 1.113381D+00 MO Center= -1.6D-01, -2.8D-01, -7.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.770761 1 C s 2 -1.260477 1 C s 17 0.690175 2 N py 20 -0.593956 3 H s 19 0.462617 3 H s 16 0.459506 2 N px 9 -0.439101 1 C pz 15 -0.434515 2 N s 13 -0.411666 2 N py 12 -0.276481 2 N px center of mass -------------- x = -0.08427705 y = -0.20122469 z = -0.13185247 moments of inertia (a.u.) ------------------ 42.365346205732 -14.277531301028 11.001367684033 -14.277531301028 30.029151561334 16.943874059104 11.001367684033 16.943874059104 31.109277835512 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.100895 0.519071 0.519071 -1.139036 1 0 1 0 -0.128782 1.294828 1.294828 -2.718438 1 0 0 1 -0.792377 1.225363 1.225363 -3.243103 2 2 0 0 -9.569751 -7.179304 -7.179304 4.788858 2 1 1 0 -0.589004 -3.978173 -3.978173 7.367342 2 1 0 1 0.674133 3.011960 3.011960 -5.349786 2 0 2 0 -10.075100 -10.741350 -10.741350 11.407601 2 0 1 1 0.995567 4.554514 4.554514 -8.113461 2 0 0 2 -6.554774 -10.713499 -10.713499 14.872224 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.736304 -1.195408 0.721199 -0.074016 -0.112355 0.078271 2 N 0.468432 0.636239 -0.660062 0.093008 0.138583 -0.002428 3 H -0.000238 0.000338 -2.949861 -0.018992 -0.026229 -0.075843 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 7 energy= -92.794615 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 69.1 Time prior to 1st pass: 69.1 #quartets = 3.033D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242188 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1291479 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8351370425 -1.15D+02 9.19D-03 1.92D-02 69.4 d= 0,ls=0.0,diis 2 -92.8400029663 -4.87D-03 1.52D-03 8.19D-04 69.4 d= 0,ls=0.0,diis 3 -92.8399565417 4.64D-05 1.32D-03 1.70D-03 69.4 d= 0,ls=0.0,diis 4 -92.8400886763 -1.32D-04 6.02D-04 4.11D-04 69.5 d= 0,ls=0.0,diis 5 -92.8401393882 -5.07D-05 8.06D-05 3.46D-06 69.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8401399489 -5.61D-07 1.67D-05 9.04D-08 69.5 d= 0,ls=0.0,diis 7 -92.8401399706 -2.17D-08 3.01D-06 1.01D-09 69.6 Total DFT energy = -92.840139970583 One electron energy = -168.009019634787 Coulomb energy = 65.754029948367 Exchange-Corr. energy = -12.416132103762 Nuclear repulsion energy = 21.830981819600 Numeric. integr. density = 13.999999943474 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430691D+01 MO Center= 1.8D-01, 2.4D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984603 2 N s Vector 2 Occ=2.000000D+00 E=-1.021105D+01 MO Center= -2.7D-01, -4.5D-01, 5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984702 1 C s Vector 3 Occ=2.000000D+00 E=-9.199805D-01 MO Center= 1.3D-02, -1.6D-02, -2.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604357 2 N s 10 -0.203288 2 N s 11 0.194855 2 N s Vector 4 Occ=2.000000D+00 E=-5.794928D-01 MO Center= 8.1D-02, 9.5D-02, -6.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.342777 2 N pz 6 0.313111 1 C s 15 -0.295246 2 N s 18 0.265422 2 N pz 19 -0.227800 3 H s 20 -0.188067 3 H s 2 0.155119 1 C s Vector 5 Occ=2.000000D+00 E=-3.750262D-01 MO Center= -1.7D-02, -6.4D-02, -7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.408029 2 N s 6 0.400206 1 C s 17 -0.249651 2 N py 13 -0.244736 2 N py 4 -0.185846 1 C py 16 -0.173526 2 N px 12 -0.170226 2 N px 14 -0.162505 2 N pz 18 -0.159193 2 N pz 8 -0.150212 1 C py Vector 6 Occ=2.000000D+00 E=-3.450713D-01 MO Center= 3.5D-02, 1.3D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.366323 2 N px 12 0.343175 2 N px 17 -0.250413 2 N py 3 0.244644 1 C px 13 -0.234589 2 N py 7 0.214047 1 C px 4 -0.167236 1 C py Vector 7 Occ=2.000000D+00 E=-3.118843D-01 MO Center= -1.7D-01, -3.0D-01, 5.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670334 1 C s 5 0.355577 1 C pz 17 0.263904 2 N py 13 0.235033 2 N py 9 0.208351 1 C pz 16 0.178631 2 N px 12 0.158845 2 N px Vector 8 Occ=0.000000D+00 E=-6.869383D-02 MO Center= -1.2D-01, -2.2D-01, -1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.535334 3 H s 15 -0.445715 2 N s 8 0.343520 1 C py 4 0.321488 1 C py 9 0.319591 1 C pz 7 0.240579 1 C px 3 0.223396 1 C px 17 -0.210527 2 N py 5 0.201717 1 C pz 19 0.200774 3 H s Vector 9 Occ=0.000000D+00 E=-5.386895D-03 MO Center= -1.3D-01, -2.4D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.517265 1 C px 16 -0.427464 2 N px 3 0.377213 1 C px 8 -0.353593 1 C py 17 0.292208 2 N py 12 -0.287311 2 N px 4 -0.257857 1 C py 13 0.196402 2 N py Vector 10 Occ=0.000000D+00 E= 7.449897D-02 MO Center= -5.0D-02, -8.7D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.100997 3 H s 15 -0.777254 2 N s 18 0.567546 2 N pz 9 -0.351456 1 C pz 17 0.319877 2 N py 14 0.301293 2 N pz 16 0.228880 2 N px 5 -0.201683 1 C pz 13 0.169124 2 N py 8 -0.156734 1 C py Vector 11 Occ=0.000000D+00 E= 3.700316D-01 MO Center= -2.2D-01, -3.7D-01, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.719054 2 N s 6 1.707174 1 C s 9 -1.319940 1 C pz 18 -1.030674 2 N pz 8 0.981023 1 C py 7 0.646845 1 C px 17 0.562022 2 N py 20 -0.374903 3 H s 16 0.365631 2 N px 14 -0.280928 2 N pz Vector 12 Occ=0.000000D+00 E= 7.090688D-01 MO Center= -2.8D-01, -4.5D-01, 2.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.910381 1 C pz 9 -0.837303 1 C pz 19 -0.454234 3 H s 20 0.376805 3 H s 8 -0.327076 1 C py 4 0.311917 1 C py 7 -0.238654 1 C px 3 0.229608 1 C px 18 0.206395 2 N pz 15 -0.171369 2 N s Vector 13 Occ=0.000000D+00 E= 7.279806D-01 MO Center= -2.9D-01, -4.8D-01, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.884179 1 C px 3 0.863001 1 C px 8 0.604404 1 C py 4 -0.589926 1 C py Vector 14 Occ=0.000000D+00 E= 7.485111D-01 MO Center= -2.8D-01, -4.6D-01, 4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.837188 1 C py 8 -0.779375 1 C py 3 0.564991 1 C px 7 -0.527913 1 C px 5 -0.404987 1 C pz 9 0.269344 1 C pz 15 0.254355 2 N s 20 -0.245905 3 H s 19 0.189627 3 H s Vector 15 Occ=0.000000D+00 E= 8.474961D-01 MO Center= -1.4D-02, -3.7D-02, -9.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.060861 3 H s 20 -1.052162 3 H s 9 -0.532639 1 C pz 5 0.453363 1 C pz 14 0.289069 2 N pz 2 0.267483 1 C s 6 -0.198306 1 C s 13 0.198322 2 N py Vector 16 Occ=0.000000D+00 E= 1.088713D+00 MO Center= 1.9D-01, 2.4D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.943935 2 N px 12 0.860650 2 N px 17 0.645249 2 N py 13 -0.588319 2 N py 7 0.342583 1 C px 8 -0.234184 1 C py Vector 17 Occ=0.000000D+00 E= 1.101765D+00 MO Center= 2.2D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.128189 1 C s 17 1.003023 2 N py 13 -0.770557 2 N py 16 0.677224 2 N px 9 -0.553233 1 C pz 12 -0.522383 2 N px 18 -0.467472 2 N pz 2 -0.443446 1 C s 20 -0.435962 3 H s 15 -0.409779 2 N s center of mass -------------- x = -0.04599041 y = -0.14254240 z = -0.06491584 moments of inertia (a.u.) ------------------ 42.489108491120 -7.238857903195 10.542038904280 -7.238857903195 36.230050206174 16.250661797002 10.542038904280 16.250661797002 15.776160442443 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.083484 0.269170 0.269170 -0.621824 1 0 1 0 -0.095874 0.914905 0.914905 -1.925684 1 0 0 1 -0.996843 0.671008 0.671008 -2.338859 2 2 0 0 -9.127843 -5.767749 -5.767749 2.407655 2 1 1 0 -0.294226 -2.000974 -2.000974 3.707722 2 1 0 1 0.644483 2.937124 2.937124 -5.229765 2 0 2 0 -9.382309 -7.582603 -7.582603 5.782897 2 0 1 1 0.962502 4.481310 4.481310 -8.000119 2 0 0 2 -6.768950 -13.438719 -13.438719 20.108487 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.509765 -0.850552 1.057496 -0.047368 -0.071696 0.091171 2 N 0.348158 0.453914 -0.819137 0.063928 0.094061 -0.020570 3 H -0.000339 0.000224 -2.949882 -0.016559 -0.022365 -0.070601 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.840140 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 69.8 Time prior to 1st pass: 69.8 #quartets = 3.033D+03 #integrals = 2.258D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 172960 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1291186 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8559755732 -1.15D+02 8.37D-03 2.12D-02 70.2 d= 0,ls=0.0,diis 2 -92.8594882167 -3.51D-03 4.02D-03 5.86D-03 70.2 d= 0,ls=0.0,diis 3 -92.8585074805 9.81D-04 3.26D-03 1.44D-02 70.2 d= 0,ls=0.0,diis 4 -92.8600328776 -1.53D-03 7.04D-04 4.47D-04 70.3 d= 0,ls=0.0,diis 5 -92.8600934453 -6.06D-05 6.45D-05 1.40D-06 70.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8600937056 -2.60D-07 1.19D-05 4.20D-08 70.3 d= 0,ls=0.0,diis 7 -92.8600937152 -9.68D-09 3.02D-06 8.30D-10 70.4 Total DFT energy = -92.860093715246 One electron energy = -168.754436431904 Coulomb energy = 66.140412806000 Exchange-Corr. energy = -12.444605733505 Nuclear repulsion energy = 22.198535644163 Numeric. integr. density = 14.000000754983 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430296D+01 MO Center= 1.1D-01, 1.3D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984530 2 N s Vector 2 Occ=2.000000D+00 E=-1.020235D+01 MO Center= -1.3D-01, -2.4D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984699 1 C s Vector 3 Occ=2.000000D+00 E=-9.134990D-01 MO Center= 1.8D-02, -1.2D-02, -2.0D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610463 2 N s 10 -0.208127 2 N s 11 0.203232 2 N s 5 -0.165263 1 C pz Vector 4 Occ=2.000000D+00 E=-6.203593D-01 MO Center= 5.7D-02, 5.7D-02, -7.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.363525 2 N pz 18 0.284550 2 N pz 15 -0.253862 2 N s 6 0.246458 1 C s 19 -0.240950 3 H s 20 -0.153131 3 H s Vector 5 Occ=2.000000D+00 E=-3.563744D-01 MO Center= 1.3D-03, -3.9D-02, -4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.318041 2 N py 6 0.312358 1 C s 13 -0.299574 2 N py 15 -0.275061 2 N s 16 -0.229677 2 N px 12 -0.216452 2 N px 4 -0.212974 1 C py 8 -0.172756 1 C py 3 -0.152428 1 C px Vector 6 Occ=2.000000D+00 E=-3.461318D-01 MO Center= 3.9D-02, 1.5D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.370657 2 N px 12 0.344479 2 N px 17 -0.265298 2 N py 13 -0.246562 2 N py 3 0.233326 1 C px 7 0.194995 1 C px 4 -0.167005 1 C py Vector 7 Occ=2.000000D+00 E=-3.151889D-01 MO Center= -7.6D-02, -1.7D-01, 8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.740268 1 C s 5 0.355815 1 C pz 15 -0.235626 2 N s 9 0.190757 1 C pz 17 0.190653 2 N py 13 0.167807 2 N py Vector 8 Occ=0.000000D+00 E=-2.884415D-02 MO Center= -3.5D-02, -9.2D-02, 3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.508668 3 H s 15 -0.438929 2 N s 8 0.426564 1 C py 4 0.352867 1 C py 7 0.308701 1 C px 17 -0.305260 2 N py 3 0.253523 1 C px 16 -0.215236 2 N px 13 -0.207449 2 N py 9 0.175260 1 C pz Vector 9 Occ=0.000000D+00 E= 2.283316D-03 MO Center= -6.3D-02, -1.4D-01, 3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.522900 1 C px 16 -0.419931 2 N px 3 0.374270 1 C px 8 -0.374268 1 C py 17 0.300568 2 N py 12 -0.273244 2 N px 4 -0.267886 1 C py 13 0.195576 2 N py Vector 10 Occ=0.000000D+00 E= 7.825551D-02 MO Center= -3.6D-02, -6.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.214926 3 H s 15 -0.929551 2 N s 18 0.515883 2 N pz 17 0.278871 2 N py 9 -0.240943 1 C pz 14 0.237275 2 N pz 8 -0.216735 1 C py 5 -0.209613 1 C pz 16 0.209568 2 N px 7 -0.159784 1 C px Vector 11 Occ=0.000000D+00 E= 3.853174D-01 MO Center= -1.2D-01, -2.3D-01, 6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.818393 1 C s 9 -1.720592 1 C pz 15 -1.728442 2 N s 18 -1.276918 2 N pz 20 -0.593603 3 H s 8 0.574250 1 C py 7 0.377788 1 C px 17 0.305140 2 N py 14 -0.280923 2 N pz 16 0.193742 2 N px Vector 12 Occ=0.000000D+00 E= 6.761338D-01 MO Center= -1.4D-01, -2.3D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.858536 1 C pz 9 -0.778846 1 C pz 19 -0.720947 3 H s 20 0.723198 3 H s 15 -0.338512 2 N s 2 -0.250025 1 C s 6 0.169960 1 C s 18 0.166320 2 N pz Vector 13 Occ=0.000000D+00 E= 7.358339D-01 MO Center= -1.4D-01, -2.6D-01, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.870312 1 C px 3 0.850674 1 C px 8 0.622929 1 C py 4 -0.608873 1 C py Vector 14 Occ=0.000000D+00 E= 7.417140D-01 MO Center= -1.4D-01, -2.5D-01, 7.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.854215 1 C py 4 0.849279 1 C py 7 -0.612793 1 C px 3 0.607510 1 C px 20 -0.232733 3 H s 19 0.171425 3 H s Vector 15 Occ=0.000000D+00 E= 9.175613D-01 MO Center= -2.7D-02, -7.3D-02, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.880317 3 H s 20 -0.716824 3 H s 5 0.692018 1 C pz 6 -0.532295 1 C s 9 -0.489777 1 C pz 2 0.436634 1 C s 14 0.431764 2 N pz Vector 16 Occ=0.000000D+00 E= 1.086527D+00 MO Center= 1.1D-01, 1.3D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.932841 2 N px 12 0.848769 2 N px 17 0.667687 2 N py 13 -0.607512 2 N py 7 0.342323 1 C px 8 -0.245020 1 C py Vector 17 Occ=0.000000D+00 E= 1.089237D+00 MO Center= 1.7D-01, 2.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.957089 2 N py 13 -0.830549 2 N py 16 0.678768 2 N px 12 -0.590611 2 N px 6 0.481669 1 C s 9 -0.387742 1 C pz 18 -0.324831 2 N pz 15 -0.230732 2 N s 8 -0.219751 1 C py 20 -0.212670 3 H s center of mass -------------- x = 0.00064899 y = -0.07831268 z = 0.01589630 moments of inertia (a.u.) ------------------ 45.414535978882 -2.088433954848 6.709312158109 -2.088433954848 43.578241279979 10.512921024823 6.709312158109 10.512921024823 4.566722153858 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.068306 -0.038274 -0.038274 0.008241 1 0 1 0 -0.065947 0.495972 0.495972 -1.057891 1 0 0 1 -1.092526 0.077396 0.077396 -1.247318 2 2 0 0 -8.859476 -4.771010 -4.771010 0.682543 2 1 1 0 -0.067855 -0.555653 -0.555653 1.043451 2 1 0 1 0.361856 1.857747 1.857747 -3.353638 2 0 2 0 -8.918300 -5.300895 -5.300895 1.683491 2 0 1 1 0.542729 2.908022 2.908022 -5.273315 2 0 0 2 -7.001621 -16.213579 -16.213579 25.425536 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.246830 -0.460016 1.347861 -0.027827 -0.042218 0.123756 2 N 0.212802 0.243135 -0.912085 0.036416 0.052762 -0.069820 3 H -0.000397 0.000261 -2.949892 -0.008589 -0.010544 -0.053936 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.860094 string: sum0,sum0_old= 0.24435232168680393 0.37099434173553414 1 T 0.10000000000000002 6 @zts 8 0.072602 0.334968 -92.9066825 -92.7883460 -92.8817133 -92.7740139 -92.8386141 string: Path Energy # 8 string: 1 -92.906682492969779 string: 2 -92.892788441694208 string: 3 -92.853567970250410 string: 4 -92.794179325566517 string: 5 -92.774013877586157 string: 6 -92.788346045719692 string: 7 -92.794615482832668 string: 8 -92.840139970582968 string: 9 -92.860093715245966 string: 10 -92.881713271394148 string: iteration # 9 string: = 5.4035555633195245E-002 string: = 0.80428677165324314 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 70.6 Time prior to 1st pass: 70.6 #quartets = 3.069D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242086 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1290953 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8939694356 -1.16D+02 1.18D-03 4.57D-04 70.9 d= 0,ls=0.0,diis 2 -92.8940257662 -5.63D-05 5.17D-04 7.29D-05 71.0 d= 0,ls=0.0,diis 3 -92.8940103067 1.55D-05 3.53D-04 2.17D-04 71.0 d= 0,ls=0.0,diis 4 -92.8940329513 -2.26D-05 6.64D-05 8.14D-06 71.0 d= 0,ls=0.0,diis 5 -92.8940339006 -9.49D-07 5.17D-06 5.36D-09 71.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8940339020 -1.45D-09 8.54D-07 2.76D-10 71.1 d= 0,ls=0.0,diis 7 -92.8940339021 -6.27D-11 2.07D-07 5.48D-12 71.1 Total DFT energy = -92.894033902108 One electron energy = -171.356202819493 Coulomb energy = 67.468164303267 Exchange-Corr. energy = -12.540684375389 Nuclear repulsion energy = 23.534688989506 Numeric. integr. density = 14.000000394176 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428666D+01 MO Center= 1.1D-01, 1.6D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984856 2 N s Vector 2 Occ=2.000000D+00 E=-1.018225D+01 MO Center= -1.1D-01, -1.8D-01, -5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984604 1 C s Vector 3 Occ=2.000000D+00 E=-9.380320D-01 MO Center= 2.4D-02, 2.9D-02, 1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565705 2 N s 10 -0.192854 2 N s 11 0.191618 2 N s 5 0.185786 1 C pz 14 -0.181838 2 N pz 2 0.173988 1 C s 6 0.171648 1 C s 1 -0.153842 1 C s Vector 4 Occ=2.000000D+00 E=-6.018202D-01 MO Center= -5.5D-02, -8.9D-02, -1.1D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.407300 1 C s 5 -0.307314 1 C pz 19 0.289612 3 H s 15 -0.246665 2 N s 9 -0.160388 1 C pz 20 0.155714 3 H s Vector 5 Occ=2.000000D+00 E=-3.779171D-01 MO Center= 1.3D-01, 1.9D-01, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.502996 2 N s 13 0.252161 2 N py 14 0.244314 2 N pz 17 0.221361 2 N py 5 -0.218416 1 C pz 6 -0.208200 1 C s 18 0.201240 2 N pz 12 0.160537 2 N px Vector 6 Occ=2.000000D+00 E=-3.601883D-01 MO Center= 4.1D-03, -2.1D-03, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321327 2 N px 3 0.302386 1 C px 16 0.289706 2 N px 7 0.278520 1 C px 13 -0.203525 2 N py 4 -0.191529 1 C py 17 -0.183497 2 N py 8 -0.176412 1 C py Vector 7 Occ=2.000000D+00 E=-3.524588D-01 MO Center= -5.0D-02, -8.9D-02, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.348908 2 N pz 18 0.299132 2 N pz 15 0.289522 2 N s 4 -0.276664 1 C py 8 -0.239036 1 C py 3 -0.175608 1 C px 13 -0.172407 2 N py 17 -0.157243 2 N py 7 -0.151253 1 C px Vector 8 Occ=0.000000D+00 E=-2.511319D-02 MO Center= -8.9D-02, -1.5D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.657735 1 C s 20 -0.585508 3 H s 17 0.433435 2 N py 8 -0.383411 1 C py 13 0.320240 2 N py 4 -0.274181 1 C py 16 0.274166 2 N px 7 -0.243473 1 C px 12 0.202681 2 N px 9 -0.185908 1 C pz Vector 9 Occ=0.000000D+00 E= 1.994335D-02 MO Center= -1.9D-02, -3.7D-02, -5.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.556852 1 C px 16 -0.526709 2 N px 8 -0.352705 1 C py 12 -0.339010 2 N px 17 0.333613 2 N py 3 0.330442 1 C px 13 0.214726 2 N py 4 -0.209299 1 C py Vector 10 Occ=0.000000D+00 E= 1.532175D-01 MO Center= 2.6D-02, 4.0D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.779763 3 H s 6 -1.614496 1 C s 9 0.581217 1 C pz 8 -0.483464 1 C py 18 -0.358605 2 N pz 7 -0.304271 1 C px 15 0.295452 2 N s 5 0.262238 1 C pz 17 0.217203 2 N py 14 -0.173631 2 N pz Vector 11 Occ=0.000000D+00 E= 3.503717D-01 MO Center= -4.3D-03, -1.2D-02, -4.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.548174 2 N s 9 2.488812 1 C pz 6 1.455322 1 C s 20 1.439471 3 H s 18 1.063832 2 N pz 8 0.522358 1 C py 17 0.413304 2 N py 7 0.339215 1 C px 16 0.265356 2 N px 19 -0.215105 3 H s Vector 12 Occ=0.000000D+00 E= 6.968462D-01 MO Center= -1.2D-01, -2.0D-01, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.905311 1 C px 3 0.888338 1 C px 8 0.573416 1 C py 4 -0.562666 1 C py Vector 13 Occ=0.000000D+00 E= 7.149126D-01 MO Center= -2.6D-01, -4.1D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.887934 1 C py 8 -0.841783 1 C py 3 0.562303 1 C px 7 -0.531537 1 C px 9 0.488681 1 C pz 20 0.446422 3 H s 15 -0.303367 2 N s 6 0.235836 1 C s 18 0.219794 2 N pz 17 0.179315 2 N py Vector 14 Occ=0.000000D+00 E= 7.995459D-01 MO Center= -1.8D-01, -2.9D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.845903 1 C pz 19 0.778044 3 H s 5 -0.726922 1 C pz 15 -0.690607 2 N s 20 0.545908 3 H s 6 -0.426356 1 C s 14 -0.260213 2 N pz 13 0.164634 2 N py Vector 15 Occ=0.000000D+00 E= 9.553614D-01 MO Center= 2.9D-02, 3.9D-02, -3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.121423 2 N pz 6 0.907341 1 C s 20 -0.854161 3 H s 5 0.849346 1 C pz 19 0.837796 3 H s 15 -0.777942 2 N s 2 0.417644 1 C s 14 -0.218609 2 N pz 17 0.185433 2 N py 8 0.155401 1 C py Vector 16 Occ=0.000000D+00 E= 1.129999D+00 MO Center= 1.1D-01, 1.6D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.000454 2 N px 12 -0.880587 2 N px 17 -0.633683 2 N py 13 0.557759 2 N py 7 -0.377791 1 C px 8 0.239290 1 C py Vector 17 Occ=0.000000D+00 E= 1.132238D+00 MO Center= 2.1D-01, 3.1D-01, 5.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.873706 1 C s 17 0.833629 2 N py 13 -0.741609 2 N py 18 0.596348 2 N pz 14 -0.554435 2 N pz 16 0.530020 2 N px 12 -0.471594 2 N px 9 0.418276 1 C pz 2 -0.382712 1 C s 15 -0.360083 2 N s center of mass -------------- x = 0.01031311 y = 0.00071745 z = 0.01300623 moments of inertia (a.u.) ------------------ 40.326799017295 -1.746866737131 -5.688128584212 -1.746866737131 38.740946425985 -8.781009181207 -5.688128584212 -8.781009181207 3.836955095731 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027986 -0.083479 -0.083479 0.138971 1 0 1 0 -0.038859 -0.024080 -0.024080 0.009300 1 0 0 1 -1.004496 0.142422 0.142422 -1.289340 2 2 0 0 -8.532670 -4.548409 -4.548409 0.564149 2 1 1 0 -0.032907 -0.453173 -0.453173 0.873440 2 1 0 1 -0.218906 -1.532220 -1.532220 2.845533 2 0 2 0 -8.560385 -4.957978 -4.957978 1.355571 2 0 1 1 -0.336404 -2.363161 -2.363161 4.389918 2 0 0 2 -7.311184 -15.217835 -15.217835 23.124485 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.214022 -0.348084 -1.001617 -0.025882 -0.040632 -0.043570 2 N 0.203300 0.299666 1.095725 0.016120 0.025308 0.026889 3 H 0.000000 0.000143 -2.949708 0.009762 0.015324 0.016681 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 2 energy= -92.894034 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 71.3 Time prior to 1st pass: 71.3 #quartets = 3.071D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242040 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613379 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8569694094 -1.17D+02 2.47D-03 1.85D-03 71.6 d= 0,ls=0.0,diis 2 -92.8572964644 -3.27D-04 1.15D-03 3.33D-04 71.6 d= 0,ls=0.0,diis 3 -92.8571818771 1.15D-04 8.18D-04 1.41D-03 71.7 d= 0,ls=0.0,diis 4 -92.8573350927 -1.53D-04 1.14D-04 8.27D-06 71.7 d= 0,ls=0.0,diis 5 -92.8573362576 -1.16D-06 1.97D-05 2.94D-07 71.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8573362998 -4.23D-08 2.69D-06 3.50D-09 71.8 d= 0,ls=0.0,diis 7 -92.8573363005 -6.27D-10 6.19D-07 4.91D-11 71.8 Total DFT energy = -92.857336300476 One electron energy = -171.598102538937 Coulomb energy = 67.591468017015 Exchange-Corr. energy = -12.519759227786 Nuclear repulsion energy = 23.669057449232 Numeric. integr. density = 14.000000016977 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428658D+01 MO Center= 1.7D-01, 2.5D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984745 2 N s Vector 2 Occ=2.000000D+00 E=-1.018260D+01 MO Center= -2.3D-01, -3.8D-01, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984679 1 C s Vector 3 Occ=2.000000D+00 E=-9.591405D-01 MO Center= 1.7D-02, 9.6D-03, 4.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.527537 2 N s 11 0.194364 2 N s 10 -0.191953 2 N s 2 0.176230 1 C s 6 0.155975 1 C s 14 -0.155073 2 N pz 1 -0.154201 1 C s Vector 4 Occ=2.000000D+00 E=-5.497701D-01 MO Center= -1.0D-01, -1.7D-01, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.440564 1 C s 15 -0.363676 2 N s 5 -0.292799 1 C pz 19 0.263854 3 H s 20 0.189488 3 H s 9 -0.159271 1 C pz Vector 5 Occ=2.000000D+00 E=-3.907289D-01 MO Center= 1.1D-01, 1.6D-01, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458781 2 N s 13 0.302743 2 N py 6 -0.281473 1 C s 17 0.266235 2 N py 5 -0.206841 1 C pz 12 0.191220 2 N px 16 0.168045 2 N px Vector 6 Occ=2.000000D+00 E=-3.687739D-01 MO Center= -7.2D-03, -2.9D-02, 3.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.329078 2 N px 16 0.299084 2 N px 3 0.297537 1 C px 7 0.263109 1 C px 13 -0.207300 2 N py 17 -0.188406 2 N py 4 -0.187431 1 C py 8 -0.165744 1 C py Vector 7 Occ=2.000000D+00 E=-3.439869D-01 MO Center= -4.3D-02, -8.9D-02, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.413606 2 N pz 18 0.362401 2 N pz 15 0.318996 2 N s 4 -0.285614 1 C py 6 0.215315 1 C s 8 -0.203188 1 C py 3 -0.180746 1 C px Vector 8 Occ=0.000000D+00 E=-7.462046D-02 MO Center= -7.6D-02, -1.3D-01, -4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683416 1 C s 20 -0.621480 3 H s 17 0.342427 2 N py 13 0.276834 2 N py 18 -0.243523 2 N pz 8 -0.228923 1 C py 19 -0.215561 3 H s 16 0.213989 2 N px 4 -0.210520 1 C py 14 -0.182246 2 N pz Vector 9 Occ=0.000000D+00 E= 3.055301D-02 MO Center= -6.8D-02, -1.2D-01, -9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.574600 1 C px 16 -0.529004 2 N px 8 -0.361965 1 C py 3 0.335700 1 C px 12 -0.334885 2 N px 17 0.333242 2 N py 4 -0.211472 1 C py 13 0.210959 2 N py Vector 10 Occ=0.000000D+00 E= 1.484095D-01 MO Center= -2.8D-02, -4.9D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.566290 3 H s 6 -1.031057 1 C s 9 0.851276 1 C pz 8 -0.517889 1 C py 18 -0.372730 2 N pz 5 0.355493 1 C pz 7 -0.320225 1 C px 17 0.256064 2 N py 4 -0.194975 1 C py 14 -0.158511 2 N pz Vector 11 Occ=0.000000D+00 E= 3.443843D-01 MO Center= -2.6D-01, -4.2D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.472500 2 N s 6 -2.124191 1 C s 9 -1.697230 1 C pz 8 -1.120063 1 C py 18 -0.823666 2 N pz 7 -0.717567 1 C px 17 -0.622417 2 N py 16 -0.397907 2 N px Vector 12 Occ=0.000000D+00 E= 6.976214D-01 MO Center= -2.5D-01, -4.1D-01, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.902834 1 C px 3 0.888553 1 C px 8 0.568733 1 C py 4 -0.559737 1 C py Vector 13 Occ=0.000000D+00 E= 7.388712D-01 MO Center= -4.1D-01, -6.6D-01, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.887914 1 C pz 4 0.829410 1 C py 8 -0.797908 1 C py 20 0.570093 3 H s 3 0.520009 1 C px 7 -0.496362 1 C px 5 -0.349765 1 C pz 15 -0.277488 2 N s 17 0.241000 2 N py 2 -0.182584 1 C s Vector 14 Occ=0.000000D+00 E= 8.513752D-01 MO Center= 2.6D-02, 4.0D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.233820 3 H s 20 -0.963720 3 H s 14 -0.235245 2 N pz 13 0.180181 2 N py Vector 15 Occ=0.000000D+00 E= 8.701171D-01 MO Center= -6.5D-02, -1.2D-01, -7.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.401708 1 C s 5 1.044939 1 C pz 18 0.898013 2 N pz 9 -0.760215 1 C pz 15 -0.742419 2 N s 20 -0.745116 3 H s 17 0.574231 2 N py 4 0.369145 1 C py 16 0.368078 2 N px 3 0.239923 1 C px Vector 16 Occ=0.000000D+00 E= 1.128071D+00 MO Center= 1.8D-01, 2.6D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.011853 2 N px 12 -0.881150 2 N px 17 -0.637409 2 N py 13 0.555074 2 N py 7 -0.399157 1 C px 8 0.251446 1 C py Vector 17 Occ=0.000000D+00 E= 1.141929D+00 MO Center= 2.3D-01, 3.4D-01, 6.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.002267 2 N pz 14 -0.889495 2 N pz 17 0.565063 2 N py 13 -0.503910 2 N py 6 0.470278 1 C s 15 -0.361704 2 N s 16 0.363039 2 N px 9 0.348678 1 C pz 12 -0.323719 2 N px 5 -0.272115 1 C pz center of mass -------------- x = -0.02446152 y = -0.07100871 z = -0.06519894 moments of inertia (a.u.) ------------------ 36.011649012985 -5.818450325816 -8.158262188035 -5.818450325816 30.639978495039 -12.648892624630 -8.158262188035 -12.648892624630 12.817536270723 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026359 0.152234 0.152234 -0.330828 1 0 1 0 -0.031740 0.463924 0.463924 -0.959589 1 0 0 1 -0.900834 0.722128 0.722128 -2.345089 2 2 0 0 -8.737019 -5.303202 -5.303202 1.869386 2 1 1 0 -0.190852 -1.561650 -1.561650 2.932448 2 1 0 1 -0.447348 -2.273753 -2.273753 4.100159 2 0 2 0 -8.907179 -6.761117 -6.761117 4.615055 2 0 1 1 -0.698013 -3.541984 -3.541984 6.385956 2 0 0 2 -7.051255 -12.441175 -12.441175 17.831094 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.434122 -0.712438 -0.857315 -0.022442 -0.036674 0.093482 2 N 0.324833 0.473536 0.821208 -0.003118 -0.004323 -0.055808 3 H 0.000070 0.000287 -2.949656 0.025560 0.040997 -0.037674 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.857336 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 72.0 Time prior to 1st pass: 72.0 #quartets = 3.072D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241994 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613065 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8007470623 -1.17D+02 4.04D-03 4.31D-03 72.5 d= 0,ls=0.0,diis 2 -92.8016004994 -8.53D-04 1.73D-03 6.93D-04 72.5 d= 0,ls=0.0,diis 3 -92.8014043818 1.96D-04 1.23D-03 2.60D-03 72.6 d= 0,ls=0.0,diis 4 -92.8016826720 -2.78D-04 2.64D-04 4.02D-05 72.6 d= 0,ls=0.0,diis 5 -92.8016888216 -6.15D-06 3.80D-05 1.11D-06 72.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8016889923 -1.71D-07 4.64D-06 1.20D-08 72.7 d= 0,ls=0.0,diis 7 -92.8016889947 -2.37D-09 9.22D-07 1.17D-10 72.7 Total DFT energy = -92.801688994702 One electron energy = -171.969299325946 Coulomb energy = 67.765694450638 Exchange-Corr. energy = -12.506844803963 Nuclear repulsion energy = 23.908760684570 Numeric. integr. density = 14.000000184524 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429008D+01 MO Center= 2.4D-01, 3.4D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984803 2 N s Vector 2 Occ=2.000000D+00 E=-1.018184D+01 MO Center= -3.0D-01, -4.9D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984676 1 C s Vector 3 Occ=2.000000D+00 E=-9.867707D-01 MO Center= 2.5D-02, 1.3D-02, -3.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522970 2 N s 10 -0.192860 2 N s 11 0.193618 2 N s 2 0.175470 1 C s 4 0.169321 1 C py 1 -0.153703 1 C s Vector 4 Occ=2.000000D+00 E=-5.033615D-01 MO Center= -8.9D-02, -1.5D-01, -7.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.420570 2 N s 6 0.394712 1 C s 5 -0.282448 1 C pz 19 0.236457 3 H s 20 0.234757 3 H s 9 -0.176608 1 C pz 14 -0.163200 2 N pz Vector 5 Occ=2.000000D+00 E=-4.069301D-01 MO Center= 1.5D-01, 2.1D-01, 7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522392 2 N s 6 -0.383415 1 C s 13 0.300087 2 N py 17 0.250654 2 N py 12 0.190055 2 N px 5 -0.180988 1 C pz 16 0.158344 2 N px 2 -0.150966 1 C s Vector 6 Occ=2.000000D+00 E=-3.806418D-01 MO Center= 1.1D-02, -1.0D-02, 2.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336801 2 N px 16 0.309517 2 N px 3 0.291175 1 C px 7 0.242779 1 C px 13 -0.213757 2 N py 17 -0.196441 2 N py 4 -0.184800 1 C py 8 -0.154084 1 C py Vector 7 Occ=2.000000D+00 E=-3.338229D-01 MO Center= -1.1D-01, -2.0D-01, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.445731 1 C s 14 0.340114 2 N pz 18 0.328736 2 N pz 4 -0.319051 1 C py 3 -0.203152 1 C px 15 0.187424 2 N s 8 -0.165610 1 C py 13 0.158685 2 N py Vector 8 Occ=0.000000D+00 E=-1.030681D-01 MO Center= -1.6D-02, -3.9D-02, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.702010 3 H s 6 -0.581471 1 C s 18 0.359943 2 N pz 14 0.293325 2 N pz 19 0.259868 3 H s 17 -0.216016 2 N py 13 -0.180586 2 N py Vector 9 Occ=0.000000D+00 E= 4.248746D-02 MO Center= -1.0D-01, -1.9D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.588987 1 C px 16 -0.527613 2 N px 8 -0.373812 1 C py 3 0.343199 1 C px 17 0.334859 2 N py 12 -0.329049 2 N px 4 -0.217818 1 C py 13 0.208837 2 N py Vector 10 Occ=0.000000D+00 E= 9.022918D-02 MO Center= -1.1D-01, -1.9D-01, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.991100 3 H s 9 0.880742 1 C pz 6 -0.474968 1 C s 18 -0.447445 2 N pz 5 0.419961 1 C pz 8 -0.325888 1 C py 14 -0.214248 2 N pz 7 -0.196958 1 C px 17 0.181329 2 N py 4 -0.154446 1 C py Vector 11 Occ=0.000000D+00 E= 3.677371D-01 MO Center= -3.9D-01, -6.3D-01, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.561872 2 N s 6 2.465893 1 C s 8 1.643983 1 C py 7 1.053971 1 C px 9 0.944338 1 C pz 17 0.816018 2 N py 16 0.523739 2 N px 18 0.520833 2 N pz 20 -0.483679 3 H s Vector 12 Occ=0.000000D+00 E= 6.989941D-01 MO Center= -3.2D-01, -5.3D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.895680 1 C px 3 0.883499 1 C px 8 0.568460 1 C py 4 -0.560729 1 C py Vector 13 Occ=0.000000D+00 E= 7.389466D-01 MO Center= -3.7D-01, -6.0D-01, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.085532 1 C pz 20 0.951275 3 H s 5 -0.742691 1 C pz 8 -0.569773 1 C py 4 0.563173 1 C py 19 -0.393831 3 H s 3 0.349102 1 C px 7 -0.349448 1 C px 17 0.161076 2 N py 2 -0.152820 1 C s Vector 14 Occ=0.000000D+00 E= 8.410322D-01 MO Center= -9.3D-02, -1.6D-01, -7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.220980 1 C s 20 -0.921610 3 H s 19 0.739049 3 H s 4 0.670171 1 C py 17 0.630919 2 N py 15 -0.601490 2 N s 5 0.456219 1 C pz 3 0.430450 1 C px 18 0.407885 2 N pz 16 0.404997 2 N px Vector 15 Occ=0.000000D+00 E= 8.910382D-01 MO Center= 2.3D-02, 2.1D-02, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.056140 1 C s 15 -1.048192 2 N s 19 -0.929578 3 H s 17 0.773207 2 N py 18 0.641307 2 N pz 5 0.609256 1 C pz 8 0.507265 1 C py 16 0.497919 2 N px 20 0.494898 3 H s 9 -0.392597 1 C pz Vector 16 Occ=0.000000D+00 E= 1.112117D+00 MO Center= 2.2D-01, 3.1D-01, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.129793 2 N pz 14 -0.970744 2 N pz 17 -0.375043 2 N py 9 -0.364525 1 C pz 13 0.321787 2 N py 8 0.288879 1 C py 16 -0.225362 2 N px 12 0.193345 2 N px 7 0.179256 1 C px Vector 17 Occ=0.000000D+00 E= 1.123944D+00 MO Center= 2.4D-01, 3.4D-01, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.021328 2 N px 12 -0.877618 2 N px 17 -0.648204 2 N py 13 0.556996 2 N py 7 -0.426374 1 C px 8 0.270606 1 C py center of mass -------------- x = -0.02122692 y = -0.08255207 z = -0.14839452 moments of inertia (a.u.) ------------------ 31.311714962970 -10.340570279378 -6.747755648753 -10.340570279378 21.840372414187 -10.363426385063 -6.747755648753 -10.363426385063 22.748297109829 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010708 0.138311 0.138311 -0.287330 1 0 1 0 -0.002838 0.556407 0.556407 -1.115653 1 0 0 1 -0.794531 1.336785 1.336785 -3.468101 2 2 0 0 -9.077642 -6.201331 -6.201331 3.325019 2 1 1 0 -0.534613 -2.864062 -2.864062 5.193511 2 1 0 1 -0.518883 -1.967452 -1.967452 3.416022 2 0 2 0 -9.559951 -8.853132 -8.853132 8.146313 2 0 1 1 -0.816556 -3.081292 -3.081292 5.346028 2 0 0 2 -6.462443 -9.338358 -9.338358 12.214272 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.567844 -0.935844 -0.599774 0.032712 0.048973 0.145428 2 N 0.445667 0.642705 0.440029 -0.059095 -0.091492 -0.091675 3 H 0.000066 0.000476 -2.949664 0.026383 0.042518 -0.053753 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.801689 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 73.0 Time prior to 1st pass: 73.0 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302439 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612862 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7744130192 -1.16D+02 4.69D-03 4.99D-03 73.4 d= 0,ls=0.0,diis 2 -92.7757000543 -1.29D-03 1.28D-03 1.98D-04 73.4 d= 0,ls=0.0,diis 3 -92.7756530010 4.71D-05 7.53D-04 7.99D-04 73.4 d= 0,ls=0.0,diis 4 -92.7757414999 -8.85D-05 1.38D-04 9.23D-06 73.5 d= 0,ls=0.0,diis 5 -92.7757428126 -1.31D-06 2.93D-05 9.06D-08 73.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7757428390 -2.64D-08 6.03D-06 7.28D-09 73.5 d= 0,ls=0.0,diis 7 -92.7757428403 -1.29D-09 3.28D-06 1.45D-09 73.6 Total DFT energy = -92.775742840272 One electron energy = -170.109630773938 Coulomb energy = 66.782892985758 Exchange-Corr. energy = -12.441732252682 Nuclear repulsion energy = 22.992727200590 Numeric. integr. density = 13.999999342834 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431110D+01 MO Center= 2.7D-01, 3.9D-01, 4.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.019356D+01 MO Center= -3.6D-01, -6.0D-01, -1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984692 1 C s Vector 3 Occ=2.000000D+00 E=-9.853965D-01 MO Center= 2.5D-02, 7.4D-03, -8.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.545171 2 N s 10 -0.192890 2 N s 11 0.190732 2 N s 4 0.178122 1 C py 2 0.167221 1 C s 13 -0.159816 2 N py Vector 4 Occ=2.000000D+00 E=-4.679971D-01 MO Center= -3.4D-02, -7.6D-02, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.349566 2 N s 20 -0.286886 3 H s 5 0.256877 1 C pz 14 0.255372 2 N pz 6 -0.249340 1 C s 18 0.228498 2 N pz 19 -0.220730 3 H s 9 0.188962 1 C pz Vector 5 Occ=2.000000D+00 E=-4.357658D-01 MO Center= 1.9D-01, 2.6D-01, -6.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.616640 2 N s 6 -0.485474 1 C s 13 0.275227 2 N py 17 0.201872 2 N py 2 -0.174618 1 C s 12 0.174630 2 N px Vector 6 Occ=2.000000D+00 E=-3.765831D-01 MO Center= 2.7D-02, 9.4D-03, -2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.343840 2 N px 16 0.331809 2 N px 3 0.275043 1 C px 7 0.232553 1 C px 13 -0.219662 2 N py 17 -0.211976 2 N py 4 -0.175711 1 C py Vector 7 Occ=2.000000D+00 E=-3.187553D-01 MO Center= -2.6D-01, -4.4D-01, -6.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.629906 1 C s 4 -0.334294 1 C py 13 0.244223 2 N py 17 0.239304 2 N py 3 -0.213159 1 C px 18 0.200044 2 N pz 14 0.182299 2 N pz 12 0.158562 2 N px 16 0.155667 2 N px Vector 8 Occ=0.000000D+00 E=-1.171996D-01 MO Center= 3.2D-02, 3.8D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.794778 3 H s 18 0.400386 2 N pz 6 -0.362595 1 C s 14 0.322716 2 N pz 19 0.294660 3 H s 15 -0.168820 2 N s 9 0.167680 1 C pz Vector 9 Occ=0.000000D+00 E= 1.904701D-02 MO Center= -1.8D-01, -3.2D-01, -1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.759626 1 C pz 18 -0.503349 2 N pz 5 0.455481 1 C pz 20 0.396391 3 H s 14 -0.301419 2 N pz 6 -0.160213 1 C s Vector 10 Occ=0.000000D+00 E= 2.525807D-02 MO Center= -1.4D-01, -2.6D-01, -6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.561818 1 C px 16 -0.488721 2 N px 3 0.362021 1 C px 8 -0.358917 1 C py 12 -0.321011 2 N px 17 0.312219 2 N py 4 -0.231276 1 C py 13 0.205077 2 N py Vector 11 Occ=0.000000D+00 E= 3.866348D-01 MO Center= -4.1D-01, -6.8D-01, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.365696 2 N s 6 2.263383 1 C s 8 1.784217 1 C py 7 1.143264 1 C px 17 0.970144 2 N py 16 0.621187 2 N px 20 -0.467929 3 H s 9 0.245351 1 C pz 13 0.169605 2 N py Vector 12 Occ=0.000000D+00 E= 7.068739D-01 MO Center= -3.9D-01, -6.4D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.897870 1 C px 3 0.880193 1 C px 8 0.573603 1 C py 4 -0.562310 1 C py Vector 13 Occ=0.000000D+00 E= 7.224205D-01 MO Center= -2.6D-01, -4.3D-01, -4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.052707 3 H s 9 1.029890 1 C pz 5 -0.791018 1 C pz 19 -0.603156 3 H s 4 0.360594 1 C py 8 -0.305622 1 C py 3 0.219339 1 C px 17 0.217887 2 N py 7 -0.180891 1 C px 15 -0.177153 2 N s Vector 14 Occ=0.000000D+00 E= 7.960065D-01 MO Center= -1.9D-01, -3.3D-01, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840938 1 C s 17 0.738202 2 N py 15 -0.730979 2 N s 4 0.685773 1 C py 5 0.665030 1 C pz 9 -0.642122 1 C pz 16 0.476227 2 N px 3 0.447374 1 C px 19 -0.421447 3 H s 18 0.332003 2 N pz Vector 15 Occ=0.000000D+00 E= 8.764488D-01 MO Center= -2.3D-01, -3.7D-01, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.971197 3 H s 20 -0.923716 3 H s 4 0.584635 1 C py 6 0.522128 1 C s 8 -0.450287 1 C py 3 0.370290 1 C px 18 -0.289254 2 N pz 7 -0.284015 1 C px 9 0.261854 1 C pz 5 -0.229844 1 C pz Vector 16 Occ=0.000000D+00 E= 1.090850D+00 MO Center= 1.9D-01, 2.6D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.945580 2 N pz 14 0.874013 2 N pz 2 0.740745 1 C s 6 -0.479024 1 C s 17 0.429013 2 N py 9 0.360180 1 C pz 16 0.260895 2 N px 13 -0.246612 2 N py Vector 17 Occ=0.000000D+00 E= 1.106545D+00 MO Center= 2.7D-01, 3.9D-01, 4.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.004847 2 N px 12 -0.873435 2 N px 17 -0.641943 2 N py 13 0.557991 2 N py 7 -0.408296 1 C px 8 0.260840 1 C py center of mass -------------- x = -0.03902719 y = -0.12135004 z = -0.17480374 moments of inertia (a.u.) ------------------ 31.158099852286 -14.378476666120 -2.366356159277 -14.378476666120 17.946552043475 -3.513672957794 -2.366356159277 -3.513672957794 31.648853007313 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.023273 0.275539 0.275539 -0.527805 1 0 1 0 0.052821 0.846301 0.846301 -1.639782 1 0 0 1 -0.751264 1.536465 1.536465 -3.824194 2 2 0 0 -9.539460 -7.084478 -7.084478 4.629497 2 1 1 0 -0.890760 -4.071692 -4.071692 7.252625 2 1 0 1 -0.226089 -0.750583 -0.750583 1.275077 2 0 2 0 -10.357810 -10.885482 -10.885482 11.413154 2 0 1 1 -0.371019 -1.206784 -1.206784 2.042549 2 0 0 2 -5.977328 -7.535009 -7.535009 9.092689 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.683683 -1.129011 -0.240310 0.020171 0.030484 0.049979 2 N 0.510596 0.733403 0.081040 -0.027317 -0.043017 0.011831 3 H 0.000118 0.000465 -2.949614 0.007146 0.012534 -0.061809 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.775743 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 73.8 Time prior to 1st pass: 73.8 #quartets = 3.035D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302430 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612832 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7856785280 -1.15D+02 4.91D-03 6.87D-03 74.1 d= 0,ls=0.0,diis 2 -92.7871714395 -1.49D-03 1.40D-03 4.54D-04 74.2 d= 0,ls=0.0,diis 3 -92.7872091499 -3.77D-05 5.97D-04 2.76D-04 74.3 d= 0,ls=0.0,diis 4 -92.7872485217 -3.94D-05 2.02D-04 3.03D-05 74.3 d= 0,ls=0.0,diis 5 -92.7872511630 -2.64D-06 1.01D-04 8.90D-06 74.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7872522782 -1.12D-06 1.67D-05 8.13D-08 74.4 d= 0,ls=0.0,diis 7 -92.7872523000 -2.18D-08 1.93D-06 4.36D-10 74.5 Total DFT energy = -92.787252300028 One electron energy = -169.192074479299 Coulomb energy = 66.320331376491 Exchange-Corr. energy = -12.423263627687 Nuclear repulsion energy = 22.507754430466 Numeric. integr. density = 14.000000764024 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431388D+01 MO Center= 2.6D-01, 3.7D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984665 2 N s Vector 2 Occ=2.000000D+00 E=-1.020122D+01 MO Center= -3.8D-01, -6.4D-01, 9.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984652 1 C s Vector 3 Occ=2.000000D+00 E=-9.733094D-01 MO Center= 1.3D-02, -1.7D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566818 2 N s 10 -0.194442 2 N s 11 0.187972 2 N s 4 0.164526 1 C py 2 0.161473 1 C s 13 -0.154736 2 N py Vector 4 Occ=2.000000D+00 E=-4.829619D-01 MO Center= 1.1D-01, 1.5D-01, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.329796 2 N s 6 0.322296 1 C s 14 0.288347 2 N pz 20 -0.279807 3 H s 18 0.260280 2 N pz 19 -0.195286 3 H s 13 -0.159938 2 N py Vector 5 Occ=2.000000D+00 E=-4.281990D-01 MO Center= 4.7D-02, 3.9D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.590706 2 N s 6 -0.435451 1 C s 13 0.188625 2 N py 14 0.169303 2 N pz 18 0.159864 2 N pz 5 0.156893 1 C pz 17 0.150958 2 N py Vector 6 Occ=2.000000D+00 E=-3.687279D-01 MO Center= 2.3D-02, -2.6D-03, -6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.344193 2 N px 16 0.344325 2 N px 3 0.266985 1 C px 7 0.228797 1 C px 13 -0.221646 2 N py 17 -0.221730 2 N py 4 -0.171926 1 C py Vector 7 Occ=2.000000D+00 E=-3.114585D-01 MO Center= -3.1D-01, -5.3D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.677949 1 C s 4 -0.313148 1 C py 17 0.277850 2 N py 13 0.269520 2 N py 3 -0.199146 1 C px 16 0.179665 2 N px 12 0.174020 2 N px 5 0.150495 1 C pz Vector 8 Occ=0.000000D+00 E=-1.035497D-01 MO Center= -7.6D-02, -1.3D-01, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.823592 3 H s 9 0.348469 1 C pz 15 -0.344630 2 N s 5 0.291422 1 C pz 19 0.292565 3 H s 18 0.268521 2 N pz 14 0.197900 2 N pz 6 -0.170550 1 C s Vector 9 Occ=0.000000D+00 E= 4.838767D-03 MO Center= -1.2D-01, -2.3D-01, -8.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.607992 1 C pz 18 -0.608879 2 N pz 14 -0.389369 2 N pz 5 0.372496 1 C pz 20 -0.261506 3 H s 15 0.169090 2 N s Vector 10 Occ=0.000000D+00 E= 1.459808D-02 MO Center= -1.7D-01, -3.0D-01, 8.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.543880 1 C px 16 -0.468612 2 N px 3 0.371377 1 C px 8 -0.350234 1 C py 12 -0.313598 2 N px 17 0.301765 2 N py 4 -0.239150 1 C py 13 0.201943 2 N py Vector 11 Occ=0.000000D+00 E= 3.858601D-01 MO Center= -3.8D-01, -6.4D-01, 1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.180466 2 N s 6 2.030859 1 C s 8 1.661424 1 C py 7 1.063467 1 C px 17 0.956276 2 N py 16 0.610335 2 N px 9 -0.385089 1 C pz 18 -0.327983 2 N pz 20 -0.264727 3 H s 13 0.182646 2 N py Vector 12 Occ=0.000000D+00 E= 7.131082D-01 MO Center= -4.1D-01, -6.8D-01, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.898579 1 C px 3 0.877066 1 C px 8 0.578642 1 C py 4 -0.564788 1 C py Vector 13 Occ=0.000000D+00 E= 7.252461D-01 MO Center= -1.9D-01, -3.3D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.033127 3 H s 9 0.782535 1 C pz 19 -0.703141 3 H s 5 -0.663112 1 C pz 4 0.446362 1 C py 8 -0.343034 1 C py 17 0.332748 2 N py 3 0.276388 1 C px 16 0.215330 2 N px 7 -0.207860 1 C px Vector 14 Occ=0.000000D+00 E= 7.406339D-01 MO Center= -3.7D-01, -6.2D-01, -8.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.883306 1 C pz 5 -0.777596 1 C pz 4 -0.567620 1 C py 3 -0.378473 1 C px 19 0.355201 3 H s 17 -0.330143 2 N py 8 0.310515 1 C py 6 -0.265026 1 C s 15 0.252545 2 N s 7 0.214670 1 C px Vector 15 Occ=0.000000D+00 E= 8.655235D-01 MO Center= -1.5D-01, -2.6D-01, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.899664 3 H s 19 0.836863 3 H s 4 0.642391 1 C py 18 -0.472795 2 N pz 6 0.445431 1 C s 3 0.409105 1 C px 8 -0.328271 1 C py 5 -0.274103 1 C pz 14 0.259887 2 N pz 13 0.258445 2 N py Vector 16 Occ=0.000000D+00 E= 1.098954D+00 MO Center= 2.6D-01, 3.7D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.989476 2 N px 12 -0.872162 2 N px 17 -0.637172 2 N py 13 0.561629 2 N py 7 -0.391156 1 C px 8 0.251888 1 C py Vector 17 Occ=0.000000D+00 E= 1.099510D+00 MO Center= -9.3D-02, -1.8D-01, -7.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.273781 1 C s 6 -0.942868 1 C s 18 -0.658997 2 N pz 14 0.571982 2 N pz 17 0.335066 2 N py 16 0.204784 2 N px 19 -0.200898 3 H s 9 0.198030 1 C pz 20 0.198314 3 H s 13 -0.170686 2 N py center of mass -------------- x = -0.06666340 y = -0.17479462 z = -0.18666110 moments of inertia (a.u.) ------------------ 32.744319985547 -14.910021957214 3.894064576066 -14.910021957214 18.964254837283 6.290971494968 3.894064576066 6.290971494968 32.853085758678 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.004441 0.448274 0.448274 -0.900988 1 0 1 0 0.013981 1.187750 1.187750 -2.361519 1 0 0 1 -0.807172 1.588251 1.588251 -3.983674 2 2 0 0 -9.639452 -7.233678 -7.233678 4.827903 2 1 1 0 -0.955063 -4.283460 -4.283460 7.611858 2 1 0 1 0.292258 1.035631 1.035631 -1.779005 2 0 2 0 -10.524452 -11.297317 -11.297317 12.070182 2 0 1 1 0.432425 1.568808 1.568808 -2.705190 2 0 0 2 -5.826060 -7.662984 -7.662984 9.499907 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.723283 -1.203800 0.174347 0.002316 0.003559 0.001455 2 N 0.491219 0.694404 -0.297186 0.010150 0.013908 0.071698 3 H 0.000172 0.000456 -2.949456 -0.012466 -0.017467 -0.073154 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 6 energy= -92.787252 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 74.6 Time prior to 1st pass: 74.6 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302553 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613480 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7996913098 -1.14D+02 4.80D-03 6.34D-03 74.8 d= 0,ls=0.0,diis 2 -92.8010086597 -1.32D-03 1.64D-03 1.00D-03 74.8 d= 0,ls=0.0,diis 3 -92.8008746125 1.34D-04 1.42D-03 2.34D-03 74.8 d= 0,ls=0.0,diis 4 -92.8010935817 -2.19D-04 4.99D-04 3.00D-04 74.9 d= 0,ls=0.0,diis 5 -92.8011333625 -3.98D-05 7.04D-05 1.14D-06 74.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8011336292 -2.67D-07 1.34D-05 5.86D-08 74.9 d= 0,ls=0.0,diis 7 -92.8011336454 -1.62D-08 2.14D-06 4.65D-10 74.9 Total DFT energy = -92.801133645379 One electron energy = -166.332656305638 Coulomb energy = 64.878943159858 Exchange-Corr. energy = -12.358856817415 Nuclear repulsion energy = 21.011436317816 Numeric. integr. density = 14.000000007315 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431796D+01 MO Center= 2.4D-01, 3.4D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.022985D+01 MO Center= -3.8D-01, -6.4D-01, 3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984795 1 C s Vector 3 Occ=2.000000D+00 E=-9.168486D-01 MO Center= 1.4D-02, -1.5D-02, -2.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593430 2 N s 10 -0.197908 2 N s 11 0.187236 2 N s Vector 4 Occ=2.000000D+00 E=-5.274514D-01 MO Center= 6.9D-02, 7.6D-02, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.432514 1 C s 15 -0.368062 2 N s 14 0.290217 2 N pz 18 0.234917 2 N pz 20 -0.217676 3 H s 19 -0.193492 3 H s 2 0.172772 1 C s Vector 5 Occ=2.000000D+00 E=-3.997582D-01 MO Center= -3.4D-02, -9.0D-02, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470542 2 N s 6 -0.414997 1 C s 14 0.219971 2 N pz 18 0.211631 2 N pz 20 -0.191391 3 H s 13 0.170192 2 N py 17 0.161483 2 N py 4 0.151394 1 C py Vector 6 Occ=2.000000D+00 E=-3.402155D-01 MO Center= 1.7D-02, -1.5D-02, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.361051 2 N px 12 0.340283 2 N px 3 0.256649 1 C px 7 0.241022 1 C px 17 -0.234962 2 N py 13 -0.221446 2 N py 4 -0.167018 1 C py 8 -0.156849 1 C py Vector 7 Occ=2.000000D+00 E=-3.120743D-01 MO Center= -2.1D-01, -3.7D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.583668 1 C s 17 0.303540 2 N py 13 0.282151 2 N py 5 0.277970 1 C pz 4 -0.226727 1 C py 16 0.196739 2 N px 9 0.190223 1 C pz 12 0.182602 2 N px Vector 8 Occ=0.000000D+00 E=-9.563347D-02 MO Center= -2.2D-01, -3.8D-01, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.549350 3 H s 9 0.459196 1 C pz 15 -0.371087 2 N s 5 0.361190 1 C pz 8 0.236444 1 C py 4 0.226146 1 C py 19 0.217045 3 H s 7 0.162226 1 C px 3 0.153741 1 C px Vector 9 Occ=0.000000D+00 E=-2.430867D-02 MO Center= -1.7D-01, -3.1D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.498238 1 C px 16 -0.425588 2 N px 3 0.380665 1 C px 8 -0.324238 1 C py 12 -0.304171 2 N px 17 0.276959 2 N py 4 -0.247725 1 C py 13 0.197945 2 N py Vector 10 Occ=0.000000D+00 E= 2.996899D-02 MO Center= -1.9D-02, -4.8D-02, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.884734 3 H s 18 0.623172 2 N pz 15 -0.533636 2 N s 14 0.376477 2 N pz 9 -0.351949 1 C pz 17 0.253978 2 N py 5 -0.197728 1 C pz 16 0.176620 2 N px Vector 11 Occ=0.000000D+00 E= 3.238733D-01 MO Center= -2.5D-01, -4.3D-01, 2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.541380 2 N s 6 1.446304 1 C s 8 1.141640 1 C py 17 0.752732 2 N py 9 -0.733530 1 C pz 7 0.729595 1 C px 18 -0.641908 2 N pz 16 0.478173 2 N px 14 -0.232171 2 N pz 4 0.221163 1 C py Vector 12 Occ=0.000000D+00 E= 7.120849D-01 MO Center= -4.2D-01, -7.0D-01, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.853176 1 C py 4 0.788691 1 C py 7 -0.561690 1 C px 3 0.520745 1 C px 5 0.411218 1 C pz 9 -0.355174 1 C pz 19 -0.303892 3 H s 20 0.277515 3 H s 15 0.233898 2 N s 18 0.161680 2 N pz Vector 13 Occ=0.000000D+00 E= 7.166144D-01 MO Center= -4.1D-01, -6.8D-01, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.896510 1 C px 3 0.875464 1 C px 8 0.583425 1 C py 4 -0.569729 1 C py Vector 14 Occ=0.000000D+00 E= 7.267744D-01 MO Center= -4.3D-01, -7.2D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084021 1 C pz 5 -0.979643 1 C pz 8 -0.468235 1 C py 4 0.386391 1 C py 15 0.381585 2 N s 7 -0.284982 1 C px 3 0.233620 1 C px 6 -0.215274 1 C s 20 0.216220 3 H s Vector 15 Occ=0.000000D+00 E= 8.187795D-01 MO Center= 1.9D-02, 2.3D-02, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.205475 3 H s 19 -1.086856 3 H s 15 -0.356279 2 N s 13 -0.313338 2 N py 18 0.259947 2 N pz 2 -0.237719 1 C s 14 -0.237921 2 N pz 9 0.220061 1 C pz 12 -0.208240 2 N px 4 -0.196949 1 C py Vector 16 Occ=0.000000D+00 E= 1.088363D+00 MO Center= 2.4D-01, 3.4D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.948096 2 N px 12 0.871513 2 N px 17 0.616989 2 N py 13 -0.567151 2 N py 7 0.332870 1 C px 8 -0.216622 1 C py Vector 17 Occ=0.000000D+00 E= 1.111658D+00 MO Center= -2.0D-01, -3.5D-01, -3.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.783869 1 C s 2 -1.317469 1 C s 17 0.621690 2 N py 20 -0.574621 3 H s 19 0.448232 3 H s 15 -0.441005 2 N s 9 -0.413110 1 C pz 16 0.402452 2 N px 13 -0.371604 2 N py 8 0.250400 1 C py center of mass -------------- x = -0.08587049 y = -0.20977270 z = -0.15867238 moments of inertia (a.u.) ------------------ 40.646764678431 -14.099305978720 9.912643878115 -14.099305978720 27.535687802460 15.750669974622 9.912643878115 15.750669974622 31.101066463510 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.082511 0.538929 0.538929 -1.160370 1 0 1 0 -0.104205 1.364830 1.364830 -2.833865 1 0 0 1 -0.807815 1.398703 1.398703 -3.605222 2 2 0 0 -9.553589 -7.075177 -7.075177 4.596765 2 1 1 0 -0.644391 -3.968439 -3.968439 7.292487 2 1 0 1 0.641847 2.706925 2.706925 -4.772004 2 0 2 0 -10.150431 -10.898575 -10.898575 11.646719 2 0 1 1 0.976539 4.201133 4.201133 -7.425726 2 0 0 2 -6.416552 -10.171156 -10.171156 13.925760 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.724273 -1.212887 0.632211 -0.065451 -0.102323 0.062476 2 N 0.455025 0.634727 -0.635556 0.084386 0.129297 0.013391 3 H 0.000097 0.000370 -2.949592 -0.018934 -0.026974 -0.075867 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 7 energy= -92.801134 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 75.1 Time prior to 1st pass: 75.1 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302544 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8413821765 -1.15D+02 3.92D-03 3.98D-03 75.7 d= 0,ls=0.0,diis 2 -92.8422319506 -8.50D-04 1.10D-03 4.10D-04 75.8 d= 0,ls=0.0,diis 3 -92.8421588997 7.31D-05 9.71D-04 1.14D-03 75.8 d= 0,ls=0.0,diis 4 -92.8422686806 -1.10D-04 3.18D-04 1.05D-04 75.9 d= 0,ls=0.0,diis 5 -92.8422822817 -1.36D-05 3.90D-05 5.19D-07 75.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8422823762 -9.45D-08 8.07D-06 2.03D-08 75.9 d= 0,ls=0.0,diis 7 -92.8422823812 -4.97D-09 1.20D-06 1.51D-10 76.0 Total DFT energy = -92.842282381199 One electron energy = -168.438921893440 Coulomb energy = 65.970822116785 Exchange-Corr. energy = -12.427621865842 Nuclear repulsion energy = 22.053439261298 Numeric. integr. density = 13.999999578707 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430594D+01 MO Center= 1.8D-01, 2.4D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984628 2 N s Vector 2 Occ=2.000000D+00 E=-1.020718D+01 MO Center= -2.8D-01, -4.7D-01, 5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984674 1 C s Vector 3 Occ=2.000000D+00 E=-9.276395D-01 MO Center= 7.6D-03, -2.2D-02, -2.1D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.602786 2 N s 10 -0.202833 2 N s 11 0.194258 2 N s 2 0.150959 1 C s Vector 4 Occ=2.000000D+00 E=-5.773706D-01 MO Center= 8.2D-02, 1.0D-01, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.343992 2 N pz 6 0.306878 1 C s 15 -0.298244 2 N s 18 0.265839 2 N pz 19 -0.228813 3 H s 20 -0.192142 3 H s 2 0.153344 1 C s Vector 5 Occ=2.000000D+00 E=-3.780015D-01 MO Center= -4.1D-03, -4.3D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.413087 2 N s 6 0.380523 1 C s 17 -0.256713 2 N py 13 -0.252799 2 N py 4 -0.181690 1 C py 16 -0.172141 2 N px 12 -0.169610 2 N px 14 -0.160193 2 N pz 18 -0.156979 2 N pz Vector 6 Occ=2.000000D+00 E=-3.488372D-01 MO Center= 3.0D-02, 8.9D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.368384 2 N px 12 0.346985 2 N px 3 0.248489 1 C px 17 -0.243271 2 N py 13 -0.229140 2 N py 7 0.214600 1 C px 4 -0.164096 1 C py Vector 7 Occ=2.000000D+00 E=-3.110441D-01 MO Center= -2.0D-01, -3.5D-01, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689889 1 C s 5 0.350261 1 C pz 17 0.259333 2 N py 13 0.231268 2 N py 9 0.202143 1 C pz 16 0.169672 2 N px 12 0.151068 2 N px Vector 8 Occ=0.000000D+00 E=-6.823099D-02 MO Center= -1.2D-01, -2.2D-01, -1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.555422 3 H s 15 -0.450700 2 N s 9 0.335266 1 C pz 8 0.333372 1 C py 4 0.315483 1 C py 7 0.225734 1 C px 5 0.215436 1 C pz 3 0.211925 1 C px 17 -0.207374 2 N py 19 0.206552 3 H s Vector 9 Occ=0.000000D+00 E=-4.805339D-04 MO Center= -1.4D-01, -2.5D-01, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.528333 1 C px 16 -0.437835 2 N px 3 0.380119 1 C px 8 -0.348897 1 C py 12 -0.291256 2 N px 17 0.289134 2 N py 4 -0.251021 1 C py 13 0.192337 2 N py Vector 10 Occ=0.000000D+00 E= 7.516065D-02 MO Center= -5.3D-02, -9.4D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.087195 3 H s 15 -0.755922 2 N s 18 0.582501 2 N pz 9 -0.363783 1 C pz 17 0.321233 2 N py 14 0.309962 2 N pz 16 0.221835 2 N px 5 -0.201779 1 C pz 13 0.168290 2 N py 8 -0.161190 1 C py Vector 11 Occ=0.000000D+00 E= 3.774277D-01 MO Center= -2.3D-01, -4.0D-01, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.804836 2 N s 6 1.776160 1 C s 9 -1.318778 1 C pz 8 1.060847 1 C py 18 -1.010291 2 N pz 7 0.678589 1 C px 17 0.599016 2 N py 16 0.378747 2 N px 20 -0.352361 3 H s 14 -0.269057 2 N pz Vector 12 Occ=0.000000D+00 E= 7.137756D-01 MO Center= -2.9D-01, -4.8D-01, 2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.879422 1 C pz 9 -0.801921 1 C pz 8 -0.423702 1 C py 19 -0.405765 3 H s 4 0.394520 1 C py 20 0.318043 3 H s 7 -0.293158 1 C px 3 0.275178 1 C px 18 0.216813 2 N pz Vector 13 Occ=0.000000D+00 E= 7.277796D-01 MO Center= -3.0D-01, -5.0D-01, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.893689 1 C px 3 0.872131 1 C px 8 0.590168 1 C py 4 -0.575931 1 C py Vector 14 Occ=0.000000D+00 E= 7.582368D-01 MO Center= -2.7D-01, -4.6D-01, 4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.820254 1 C py 8 -0.706603 1 C py 3 0.533215 1 C px 5 -0.507865 1 C pz 7 -0.461501 1 C px 9 0.307406 1 C pz 20 -0.268435 3 H s 18 -0.230674 2 N pz 19 0.206860 3 H s 17 0.198939 2 N py Vector 15 Occ=0.000000D+00 E= 8.425375D-01 MO Center= -8.5D-03, -2.7D-02, -1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.075380 3 H s 20 -1.076943 3 H s 9 -0.512734 1 C pz 5 0.414776 1 C pz 14 0.276570 2 N pz 2 0.258930 1 C s 13 0.215675 2 N py 6 -0.183718 1 C s 15 0.161433 2 N s Vector 16 Occ=0.000000D+00 E= 1.089663D+00 MO Center= 1.8D-01, 2.5D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.958838 2 N px 12 -0.869854 2 N px 17 -0.633190 2 N py 13 0.574427 2 N py 7 -0.353764 1 C px 8 0.233617 1 C py Vector 17 Occ=0.000000D+00 E= 1.104251D+00 MO Center= 2.4D-01, 3.4D-01, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.044899 2 N py 6 1.038879 1 C s 13 -0.801250 2 N py 16 0.682503 2 N px 9 -0.557374 1 C pz 12 -0.525174 2 N px 18 -0.451434 2 N pz 20 -0.428894 3 H s 15 -0.406911 2 N s 19 0.340433 3 H s center of mass -------------- x = -0.05527991 y = -0.15547883 z = -0.09163246 moments of inertia (a.u.) ------------------ 41.328172512246 -7.561510485809 10.206873538895 -7.561510485809 34.292649310214 16.199483882656 10.206873538895 16.199483882656 16.682354284021 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.071387 0.337837 0.337837 -0.747062 1 0 1 0 -0.082850 1.008726 1.008726 -2.100302 1 0 0 1 -1.001231 0.849198 0.849198 -2.699628 2 2 0 0 -9.125402 -5.789101 -5.789101 2.452800 2 1 1 0 -0.333282 -2.114936 -2.114936 3.896590 2 1 0 1 0.650409 2.842566 2.842566 -5.034723 2 0 2 0 -9.436491 -7.846054 -7.846054 6.255617 2 0 1 1 1.002741 4.455073 4.455073 -7.907404 2 0 0 2 -6.678894 -12.921188 -12.921188 19.163482 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.522521 -0.890249 0.988005 -0.041998 -0.065455 0.073620 2 N 0.341140 0.462964 -0.811130 0.058896 0.089256 -0.002786 3 H 0.000083 0.000444 -2.949752 -0.016898 -0.023802 -0.070834 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.842282 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 76.4 Time prior to 1st pass: 76.4 #quartets = 3.033D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8626812193 -1.15D+02 4.17D-03 5.19D-03 77.0 d= 0,ls=0.0,diis 2 -92.8636113022 -9.30D-04 1.67D-03 9.26D-04 77.1 d= 0,ls=0.0,diis 3 -92.8634297353 1.82D-04 1.39D-03 2.59D-03 77.1 d= 0,ls=0.0,diis 4 -92.8636972866 -2.68D-04 3.26D-04 9.44D-05 77.2 d= 0,ls=0.0,diis 5 -92.8637098732 -1.26D-05 3.29D-05 3.71D-07 77.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8637099399 -6.66D-08 6.38D-06 1.24D-08 77.3 d= 0,ls=0.0,diis 7 -92.8637099427 -2.82D-09 1.34D-06 1.69D-10 77.4 Total DFT energy = -92.863709942688 One electron energy = -169.317243293529 Coulomb energy = 66.426217215321 Exchange-Corr. energy = -12.460132239475 Nuclear repulsion energy = 22.487448374994 Numeric. integr. density = 14.000000592347 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430163D+01 MO Center= 1.1D-01, 1.4D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984557 2 N s Vector 2 Occ=2.000000D+00 E=-1.019656D+01 MO Center= -1.4D-01, -2.6D-01, 6.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984664 1 C s Vector 3 Occ=2.000000D+00 E=-9.225086D-01 MO Center= 1.3D-02, -1.2D-02, -2.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608570 2 N s 10 -0.207597 2 N s 11 0.202536 2 N s 5 -0.168409 1 C pz 2 0.151023 1 C s Vector 4 Occ=2.000000D+00 E=-6.189126D-01 MO Center= 5.9D-02, 6.8D-02, -7.4D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365442 2 N pz 18 0.283663 2 N pz 15 -0.261046 2 N s 19 -0.242409 3 H s 6 0.238189 1 C s 20 -0.157478 3 H s Vector 5 Occ=2.000000D+00 E=-3.610096D-01 MO Center= 1.7D-02, -8.8D-03, -8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.328694 2 N py 13 0.311237 2 N py 6 -0.276014 1 C s 15 0.274657 2 N s 16 0.225706 2 N px 4 0.213791 1 C py 12 0.213803 2 N px 8 0.172530 1 C py Vector 6 Occ=2.000000D+00 E=-3.508988D-01 MO Center= 3.5D-02, 1.9D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.374460 2 N px 12 0.350278 2 N px 17 -0.255324 2 N py 3 0.238543 1 C px 13 -0.238835 2 N py 7 0.195482 1 C px 4 -0.162650 1 C py Vector 7 Occ=2.000000D+00 E=-3.123314D-01 MO Center= -1.1D-01, -2.2D-01, 8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.762825 1 C s 5 0.358659 1 C pz 15 -0.245015 2 N s 9 0.189099 1 C pz 17 0.179797 2 N py 13 0.157681 2 N py 1 -0.151466 1 C s Vector 8 Occ=0.000000D+00 E=-2.856230D-02 MO Center= -4.2D-02, -9.7D-02, -5.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.551500 3 H s 15 -0.462780 2 N s 8 0.418701 1 C py 4 0.351519 1 C py 17 -0.298671 2 N py 7 0.288599 1 C px 3 0.240645 1 C px 13 -0.201474 2 N py 16 -0.200747 2 N px 9 0.196628 1 C pz Vector 9 Occ=0.000000D+00 E= 9.032626D-03 MO Center= -7.2D-02, -1.5D-01, 3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.538971 1 C px 16 -0.434541 2 N px 3 0.378673 1 C px 8 -0.367495 1 C py 17 0.296290 2 N py 12 -0.278439 2 N px 4 -0.258196 1 C py 13 0.189852 2 N py Vector 10 Occ=0.000000D+00 E= 8.212906D-02 MO Center= -3.9D-02, -6.7D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.200482 3 H s 15 -0.895964 2 N s 18 0.528541 2 N pz 17 0.301433 2 N py 9 -0.253609 1 C pz 14 0.246774 2 N pz 8 -0.241652 1 C py 16 0.213891 2 N px 5 -0.205474 1 C pz 7 -0.168781 1 C px Vector 11 Occ=0.000000D+00 E= 3.945226D-01 MO Center= -1.4D-01, -2.6D-01, 6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.911968 1 C s 15 -1.851279 2 N s 9 -1.763295 1 C pz 18 -1.264743 2 N pz 8 0.661046 1 C py 20 -0.541805 3 H s 7 0.422839 1 C px 17 0.342237 2 N py 14 -0.265063 2 N pz 16 0.213347 2 N px Vector 12 Occ=0.000000D+00 E= 6.849731D-01 MO Center= -1.4D-01, -2.4D-01, -2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.854076 1 C pz 20 0.740907 3 H s 19 -0.724700 3 H s 9 -0.668631 1 C pz 18 0.267517 2 N pz 2 -0.249729 1 C s 15 -0.206016 2 N s Vector 13 Occ=0.000000D+00 E= 7.359923D-01 MO Center= -1.5D-01, -2.8D-01, 7.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.883721 1 C px 3 0.864087 1 C px 8 0.602561 1 C py 4 -0.589174 1 C py Vector 14 Occ=0.000000D+00 E= 7.454723D-01 MO Center= -1.5D-01, -2.6D-01, 6.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.854747 1 C py 8 -0.842216 1 C py 3 0.582013 1 C px 7 -0.575929 1 C px 20 -0.333148 3 H s 19 0.253890 3 H s Vector 15 Occ=0.000000D+00 E= 9.165571D-01 MO Center= -3.9D-02, -8.9D-02, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.851962 3 H s 5 0.711818 1 C pz 20 -0.677441 3 H s 6 -0.609492 1 C s 9 -0.469507 1 C pz 2 0.443984 1 C s 14 0.403879 2 N pz 17 -0.181324 2 N py 4 -0.173890 1 C py 15 0.174571 2 N s Vector 16 Occ=0.000000D+00 E= 1.087634D+00 MO Center= 1.1D-01, 1.4D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.954056 2 N px 12 -0.862302 2 N px 17 -0.650519 2 N py 13 0.587957 2 N py 7 -0.358248 1 C px 8 0.244270 1 C py Vector 17 Occ=0.000000D+00 E= 1.091486D+00 MO Center= 1.8D-01, 2.4D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.982507 2 N py 13 -0.846018 2 N py 16 0.665136 2 N px 12 -0.573832 2 N px 9 -0.403013 1 C pz 6 0.363493 1 C s 18 -0.302348 2 N pz 15 -0.221907 2 N s 8 -0.217184 1 C py 20 -0.197124 3 H s center of mass -------------- x = -0.00898423 y = -0.08083065 z = -0.00875689 moments of inertia (a.u.) ------------------ 43.883360467707 -2.418552322929 6.937838993713 -2.418552322929 41.618006111760 11.104874241754 6.937838993713 11.104874241754 5.344025198015 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.060535 0.030579 0.030579 -0.121693 1 0 1 0 -0.063060 0.514380 0.514380 -1.091820 1 0 0 1 -1.108727 0.235755 0.235755 -1.580238 2 2 0 0 -8.840812 -4.805749 -4.805749 0.770686 2 1 1 0 -0.089432 -0.654213 -0.654213 1.218994 2 1 0 1 0.398744 1.933113 1.933113 -3.467482 2 0 2 0 -8.924553 -5.457513 -5.457513 1.990472 2 0 1 1 0.617731 3.080482 3.080482 -5.543234 2 0 0 2 -6.959778 -15.657764 -15.657764 24.355749 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.272154 -0.496814 1.285153 -0.025021 -0.038954 0.097332 2 N 0.215897 0.269795 -0.905907 0.034532 0.051601 -0.041199 3 H -0.000051 0.000500 -2.949808 -0.009511 -0.012647 -0.056133 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 9 energy= -92.863710 string: sum0,sum0_old= 0.19494977851172782 0.24435232168680393 1 T 0.10000000000000002 7 @zts 9 0.026816 0.130425 -92.9066825 -92.7872523 -92.8817133 -92.7757428 -92.8411576 string: Path Energy # 9 string: 1 -92.906682492969779 string: 2 -92.894033902108475 string: 3 -92.857336300475893 string: 4 -92.801688994701749 string: 5 -92.775742840271548 string: 6 -92.787252300028328 string: 7 -92.801133645378940 string: 8 -92.842282381198828 string: 9 -92.863709942688303 string: 10 -92.881713271394148 string: iteration # 10 string: = 4.3035159730220499E-002 string: = 0.63160543381500278 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 77.6 Time prior to 1st pass: 77.6 #quartets = 3.069D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8948266478 -1.16D+02 7.66D-04 1.90D-04 78.2 d= 0,ls=0.0,diis 2 -92.8948477544 -2.11D-05 3.43D-04 3.20D-05 78.2 d= 0,ls=0.0,diis 3 -92.8948409049 6.85D-06 2.31D-04 9.57D-05 78.2 d= 0,ls=0.0,diis 4 -92.8948509497 -1.00D-05 4.06D-05 3.00D-06 78.3 d= 0,ls=0.0,diis 5 -92.8948513003 -3.51D-07 3.34D-06 2.36D-09 78.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8948513009 -6.06D-10 5.41D-07 9.74D-11 78.3 d= 0,ls=0.0,diis 7 -92.8948513010 -2.36D-11 1.34D-07 2.31D-12 78.4 Total DFT energy = -92.894851300955 One electron energy = -171.448641100736 Coulomb energy = 67.516489163852 Exchange-Corr. energy = -12.543544869139 Nuclear repulsion energy = 23.580845505068 Numeric. integr. density = 14.000000368231 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428570D+01 MO Center= 1.1D-01, 1.6D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984871 2 N s Vector 2 Occ=2.000000D+00 E=-1.018166D+01 MO Center= -1.1D-01, -1.8D-01, -5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984599 1 C s Vector 3 Occ=2.000000D+00 E=-9.391009D-01 MO Center= 2.9D-02, 3.5D-02, 1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566878 2 N s 10 -0.192997 2 N s 11 0.191551 2 N s 5 0.187179 1 C pz 14 -0.182615 2 N pz 2 0.174125 1 C s 6 0.170019 1 C s 1 -0.154127 1 C s Vector 4 Occ=2.000000D+00 E=-6.015403D-01 MO Center= -5.2D-02, -8.5D-02, -1.1D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.406935 1 C s 5 -0.307682 1 C pz 19 0.289565 3 H s 15 -0.242835 2 N s 9 -0.161531 1 C pz 20 0.155957 3 H s Vector 5 Occ=2.000000D+00 E=-3.774891D-01 MO Center= 1.3D-01, 1.9D-01, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499123 2 N s 13 0.254654 2 N py 14 0.241377 2 N pz 17 0.223499 2 N py 5 -0.216964 1 C pz 6 -0.205884 1 C s 18 0.198995 2 N pz 12 0.160917 2 N px Vector 6 Occ=2.000000D+00 E=-3.607832D-01 MO Center= 9.0D-03, 4.4D-03, 6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.322005 2 N px 3 0.303569 1 C px 16 0.289712 2 N px 7 0.278868 1 C px 13 -0.202301 2 N py 4 -0.190718 1 C py 17 -0.182013 2 N py 8 -0.175200 1 C py Vector 7 Occ=2.000000D+00 E=-3.530445D-01 MO Center= -4.3D-02, -7.9D-02, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.350732 2 N pz 18 0.300608 2 N pz 15 0.295656 2 N s 4 -0.275945 1 C py 8 -0.237006 1 C py 3 -0.173795 1 C px 13 -0.171254 2 N py 17 -0.155669 2 N py Vector 8 Occ=0.000000D+00 E=-2.283672D-02 MO Center= -8.4D-02, -1.4D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.659174 1 C s 20 -0.590367 3 H s 17 0.435896 2 N py 8 -0.389153 1 C py 13 0.320479 2 N py 4 -0.275290 1 C py 16 0.273435 2 N px 7 -0.245206 1 C px 12 0.201168 2 N px 9 -0.186588 1 C pz Vector 9 Occ=0.000000D+00 E= 2.121096D-02 MO Center= -1.3D-02, -3.0D-02, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.559863 1 C px 16 -0.529630 2 N px 8 -0.351736 1 C py 12 -0.339849 2 N px 17 0.332742 2 N py 3 0.330663 1 C px 13 0.213511 2 N py 4 -0.207740 1 C py Vector 10 Occ=0.000000D+00 E= 1.518862D-01 MO Center= 2.7D-02, 4.1D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.767377 3 H s 6 1.611619 1 C s 9 -0.576477 1 C pz 8 0.478423 1 C py 18 0.358443 2 N pz 7 0.298349 1 C px 15 -0.297196 2 N s 5 -0.262384 1 C pz 17 -0.218907 2 N py 14 0.174462 2 N pz Vector 11 Occ=0.000000D+00 E= 3.512724D-01 MO Center= 2.5D-03, -2.6D-03, -4.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.569758 2 N s 9 2.509362 1 C pz 6 1.461076 1 C s 20 1.464232 3 H s 18 1.066728 2 N pz 8 0.523652 1 C py 17 0.411665 2 N py 7 0.338656 1 C px 16 0.262741 2 N px 19 -0.220511 3 H s Vector 12 Occ=0.000000D+00 E= 6.966134D-01 MO Center= -1.2D-01, -1.9D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.907220 1 C px 3 0.890341 1 C px 8 0.569964 1 C py 4 -0.559360 1 C py Vector 13 Occ=0.000000D+00 E= 7.140323D-01 MO Center= -2.5D-01, -4.0D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.889339 1 C py 8 -0.843068 1 C py 3 0.558581 1 C px 7 -0.527777 1 C px 9 0.488734 1 C pz 20 0.442324 3 H s 15 -0.302944 2 N s 6 0.235485 1 C s 18 0.216682 2 N pz 17 0.177047 2 N py Vector 14 Occ=0.000000D+00 E= 8.019975D-01 MO Center= -1.7D-01, -2.8D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.864259 1 C pz 19 0.779061 3 H s 5 -0.727399 1 C pz 15 -0.707027 2 N s 20 0.553696 3 H s 6 -0.418586 1 C s 14 -0.258169 2 N pz 13 0.164920 2 N py Vector 15 Occ=0.000000D+00 E= 9.577437D-01 MO Center= 3.5D-02, 4.8D-02, -3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.151930 2 N pz 6 0.949836 1 C s 20 -0.850565 3 H s 5 0.844906 1 C pz 19 0.833771 3 H s 15 -0.810319 2 N s 2 0.407473 1 C s 14 -0.232707 2 N pz 17 0.193412 2 N py 8 0.157563 1 C py Vector 16 Occ=0.000000D+00 E= 1.130666D+00 MO Center= 1.1D-01, 1.7D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.003816 2 N px 12 -0.882722 2 N px 17 -0.630651 2 N py 13 0.554573 2 N py 7 -0.380366 1 C px 8 0.238966 1 C py Vector 17 Occ=0.000000D+00 E= 1.133808D+00 MO Center= 2.1D-01, 3.2D-01, 5.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844527 1 C s 17 0.846387 2 N py 13 -0.754496 2 N py 18 0.555018 2 N pz 14 -0.531389 2 N pz 16 0.533885 2 N px 12 -0.476063 2 N px 9 0.427773 1 C pz 2 -0.386027 1 C s 15 -0.348242 2 N s center of mass -------------- x = 0.01945205 y = 0.01277091 z = 0.01761864 moments of inertia (a.u.) ------------------ 40.214014672982 -1.703147847902 -5.621825250637 -1.703147847902 38.648235010635 -8.717980685781 -5.621825250637 -8.717980685781 3.749123909041 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.030998 -0.146662 -0.146662 0.262327 1 0 1 0 -0.043157 -0.107535 -0.107535 0.171913 1 0 0 1 -1.007954 0.109556 0.109556 -1.227066 2 2 0 0 -8.526280 -4.538579 -4.538579 0.550879 2 1 1 0 -0.034030 -0.444430 -0.444430 0.854829 2 1 0 1 -0.219036 -1.517199 -1.517199 2.815362 2 0 2 0 -8.555018 -4.942900 -4.942900 1.330782 2 0 1 1 -0.337732 -2.349751 -2.349751 4.361771 2 0 0 2 -7.311087 -15.204065 -15.204065 23.097043 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.201086 -0.332051 -0.995083 -0.024453 -0.038699 -0.036423 2 N 0.209852 0.309200 1.099024 0.014716 0.023293 0.021260 3 H -0.000119 -0.000180 -2.949734 0.009737 0.015406 0.015162 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 2 energy= -92.894851 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 78.6 Time prior to 1st pass: 78.6 #quartets = 3.071D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8602274903 -1.16D+02 2.12D-03 1.36D-03 78.9 d= 0,ls=0.0,diis 2 -92.8604473006 -2.20D-04 1.09D-03 3.38D-04 78.9 d= 0,ls=0.0,diis 3 -92.8603569980 9.03D-05 7.51D-04 1.18D-03 78.9 d= 0,ls=0.0,diis 4 -92.8604855793 -1.29D-04 1.08D-04 8.05D-06 79.0 d= 0,ls=0.0,diis 5 -92.8604867084 -1.13D-06 1.63D-05 1.89D-07 79.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8604867361 -2.77D-08 2.33D-06 2.88D-09 79.0 d= 0,ls=0.0,diis 7 -92.8604867366 -4.89D-10 5.54D-07 3.96D-11 79.1 Total DFT energy = -92.860486736554 One electron energy = -171.431146716005 Coulomb energy = 67.503797317900 Exchange-Corr. energy = -12.516884905298 Nuclear repulsion energy = 23.583747566849 Numeric. integr. density = 13.999999954425 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428835D+01 MO Center= 1.7D-01, 2.5D-01, 4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984735 2 N s Vector 2 Occ=2.000000D+00 E=-1.018343D+01 MO Center= -2.2D-01, -3.7D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984688 1 C s Vector 3 Occ=2.000000D+00 E=-9.559504D-01 MO Center= 1.9D-02, 1.3D-02, 4.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528888 2 N s 11 0.194146 2 N s 10 -0.191702 2 N s 2 0.175771 1 C s 6 0.159565 1 C s 14 -0.155669 2 N pz 1 -0.153645 1 C s Vector 4 Occ=2.000000D+00 E=-5.543730D-01 MO Center= -9.8D-02, -1.6D-01, -9.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.439549 1 C s 15 -0.362098 2 N s 5 -0.293220 1 C pz 19 0.266174 3 H s 20 0.185296 3 H s 9 -0.157721 1 C pz Vector 5 Occ=2.000000D+00 E=-3.904011D-01 MO Center= 1.2D-01, 1.7D-01, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462301 2 N s 13 0.302260 2 N py 6 -0.276835 1 C s 17 0.265882 2 N py 5 -0.210432 1 C pz 12 0.189756 2 N px 16 0.166812 2 N px Vector 6 Occ=2.000000D+00 E=-3.671575D-01 MO Center= -6.1D-03, -2.6D-02, 3.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.329309 2 N px 16 0.300217 2 N px 3 0.297439 1 C px 7 0.265259 1 C px 13 -0.206151 2 N py 17 -0.187939 2 N py 4 -0.186199 1 C py 8 -0.166055 1 C py Vector 7 Occ=2.000000D+00 E=-3.439857D-01 MO Center= -4.7D-02, -9.3D-02, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412858 2 N pz 18 0.361498 2 N pz 15 0.315111 2 N s 4 -0.286283 1 C py 6 0.209022 1 C s 8 -0.208688 1 C py 3 -0.179960 1 C px Vector 8 Occ=0.000000D+00 E=-7.345540D-02 MO Center= -7.7D-02, -1.3D-01, -4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679241 1 C s 20 -0.607696 3 H s 17 0.349741 2 N py 13 0.282166 2 N py 18 -0.241683 2 N pz 8 -0.236981 1 C py 16 0.217389 2 N px 4 -0.216075 1 C py 19 -0.211924 3 H s 14 -0.179299 2 N pz Vector 9 Occ=0.000000D+00 E= 2.740749D-02 MO Center= -6.5D-02, -1.2D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.571428 1 C px 16 -0.526700 2 N px 8 -0.357720 1 C py 3 0.336904 1 C px 12 -0.335652 2 N px 17 0.329720 2 N py 4 -0.210905 1 C py 13 0.210121 2 N py Vector 10 Occ=0.000000D+00 E= 1.509477D-01 MO Center= -2.2D-02, -3.9D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.615323 3 H s 6 -1.082209 1 C s 9 0.851045 1 C pz 8 -0.522079 1 C py 18 -0.365260 2 N pz 5 0.351012 1 C pz 7 -0.321359 1 C px 17 0.249462 2 N py 4 -0.193214 1 C py 14 -0.154544 2 N pz Vector 11 Occ=0.000000D+00 E= 3.431954D-01 MO Center= -2.5D-01, -4.0D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.445606 2 N s 6 -2.079574 1 C s 9 -1.720196 1 C pz 8 -1.090474 1 C py 18 -0.835541 2 N pz 7 -0.693699 1 C px 17 -0.617970 2 N py 16 -0.392223 2 N px 20 -0.162728 3 H s Vector 12 Occ=0.000000D+00 E= 6.979960D-01 MO Center= -2.4D-01, -4.0D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.905178 1 C px 3 0.890403 1 C px 8 0.566650 1 C py 4 -0.557401 1 C py Vector 13 Occ=0.000000D+00 E= 7.383372D-01 MO Center= -4.0D-01, -6.5D-01, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.876433 1 C pz 4 0.836748 1 C py 8 -0.808290 1 C py 20 0.549671 3 H s 3 0.521720 1 C px 7 -0.500367 1 C px 5 -0.325728 1 C pz 15 -0.278108 2 N s 17 0.242579 2 N py 2 -0.177577 1 C s Vector 14 Occ=0.000000D+00 E= 8.491822D-01 MO Center= -2.0D-02, -3.6D-02, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.141761 3 H s 20 -0.642642 3 H s 6 -0.461529 1 C s 9 0.407603 1 C pz 5 -0.290491 1 C pz 14 -0.253604 2 N pz 17 -0.231387 2 N py 18 -0.228766 2 N pz 15 0.210406 2 N s 4 -0.206231 1 C py Vector 15 Occ=0.000000D+00 E= 8.683077D-01 MO Center= -3.5D-02, -6.9D-02, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.247430 1 C s 5 1.019213 1 C pz 20 -1.022604 3 H s 18 0.843020 2 N pz 9 -0.711378 1 C pz 15 -0.636790 2 N s 17 0.479766 2 N py 19 0.467555 3 H s 4 0.304429 1 C py 16 0.305754 2 N px Vector 16 Occ=0.000000D+00 E= 1.126920D+00 MO Center= 1.7D-01, 2.6D-01, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.011039 2 N px 12 -0.882628 2 N px 17 -0.632921 2 N py 13 0.552534 2 N py 7 -0.395110 1 C px 8 0.247343 1 C py Vector 17 Occ=0.000000D+00 E= 1.138086D+00 MO Center= 2.6D-01, 3.9D-01, 5.7D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.817573 2 N pz 14 0.747617 2 N pz 17 -0.737358 2 N py 6 -0.671568 1 C s 13 0.660838 2 N py 16 -0.466846 2 N px 12 0.418495 2 N px 9 -0.408357 1 C pz 15 0.385843 2 N s 5 0.264791 1 C pz center of mass -------------- x = -0.02195766 y = -0.06495003 z = -0.07467575 moments of inertia (a.u.) ------------------ 36.461258868797 -5.674690609769 -8.181885960710 -5.674690609769 31.132609898591 -12.787395903651 -8.181885960710 -12.787395903651 12.538602709829 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.025607 0.135687 0.135687 -0.296982 1 0 1 0 -0.031669 0.423164 0.423164 -0.877997 1 0 0 1 -0.900077 0.786478 0.786478 -2.473033 2 2 0 0 -8.730960 -5.269901 -5.269901 1.808841 2 1 1 0 -0.179483 -1.517927 -1.517927 2.856371 2 1 0 1 -0.434755 -2.273629 -2.273629 4.112503 2 0 2 0 -8.894051 -6.708745 -6.708745 4.523439 2 0 1 1 -0.682751 -3.570806 -3.570806 6.458861 2 0 0 2 -7.071375 -12.612676 -12.612676 18.153976 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.425001 -0.700478 -0.883605 -0.027825 -0.045209 0.074058 2 N 0.321844 0.475007 0.825450 0.003362 0.005795 -0.041383 3 H 0.000121 -0.000178 -2.949553 0.024464 0.039414 -0.032675 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.860487 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 79.2 Time prior to 1st pass: 79.2 #quartets = 3.072D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8070913415 -1.17D+02 3.21D-03 2.56D-03 79.4 d= 0,ls=0.0,diis 2 -92.8076033173 -5.12D-04 1.40D-03 4.71D-04 79.5 d= 0,ls=0.0,diis 3 -92.8074710385 1.32D-04 9.96D-04 1.75D-03 79.5 d= 0,ls=0.0,diis 4 -92.8076592792 -1.88D-04 1.99D-04 2.14D-05 79.5 d= 0,ls=0.0,diis 5 -92.8076626014 -3.32D-06 3.09D-05 7.60D-07 79.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8076627156 -1.14D-07 4.03D-06 9.18D-09 79.6 d= 0,ls=0.0,diis 7 -92.8076627174 -1.81D-09 8.20D-07 1.01D-10 79.6 Total DFT energy = -92.807662717368 One electron energy = -171.826753084483 Coulomb energy = 67.690445711211 Exchange-Corr. energy = -12.504361075759 Nuclear repulsion energy = 23.833005731663 Numeric. integr. density = 14.000000039991 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429149D+01 MO Center= 2.4D-01, 3.4D-01, 2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984798 2 N s Vector 2 Occ=2.000000D+00 E=-1.018276D+01 MO Center= -2.9D-01, -4.9D-01, -3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984695 1 C s Vector 3 Occ=2.000000D+00 E=-9.837510D-01 MO Center= 2.8D-02, 1.9D-02, -4.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522824 2 N s 11 0.193474 2 N s 10 -0.192459 2 N s 2 0.175181 1 C s 4 0.166717 1 C py 1 -0.153207 1 C s Vector 4 Occ=2.000000D+00 E=-5.077481D-01 MO Center= -8.9D-02, -1.6D-01, -7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.427095 2 N s 6 0.403848 1 C s 5 -0.281883 1 C pz 19 0.238931 3 H s 20 0.228691 3 H s 9 -0.174175 1 C pz 14 -0.154451 2 N pz Vector 5 Occ=2.000000D+00 E=-4.063358D-01 MO Center= 1.5D-01, 2.1D-01, 7.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512978 2 N s 6 -0.374859 1 C s 13 0.301882 2 N py 17 0.253715 2 N py 12 0.189996 2 N px 5 -0.187476 1 C pz 16 0.159317 2 N px Vector 6 Occ=2.000000D+00 E=-3.790775D-01 MO Center= 1.3D-02, -5.9D-03, -5.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.336944 2 N px 16 0.310329 2 N px 3 0.291245 1 C px 7 0.245229 1 C px 13 -0.212428 2 N py 17 -0.195649 2 N py 4 -0.183617 1 C py 8 -0.154606 1 C py Vector 7 Occ=2.000000D+00 E=-3.344359D-01 MO Center= -1.0D-01, -1.9D-01, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.431371 1 C s 14 0.347474 2 N pz 18 0.334548 2 N pz 4 -0.317467 1 C py 3 -0.200817 1 C px 15 0.196851 2 N s 8 -0.169574 1 C py 13 0.151355 2 N py Vector 8 Occ=0.000000D+00 E=-1.005283D-01 MO Center= -1.6D-02, -4.0D-02, -6.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.686718 3 H s 6 -0.587233 1 C s 18 0.363628 2 N pz 14 0.294274 2 N pz 19 0.255003 3 H s 17 -0.226838 2 N py 13 -0.188700 2 N py Vector 9 Occ=0.000000D+00 E= 3.936529D-02 MO Center= -9.7D-02, -1.8D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.586354 1 C px 16 -0.525836 2 N px 8 -0.369670 1 C py 3 0.344033 1 C px 12 -0.329942 2 N px 17 0.331516 2 N py 4 -0.216897 1 C py 13 0.208013 2 N py Vector 10 Occ=0.000000D+00 E= 9.410533D-02 MO Center= -1.0D-01, -1.8D-01, -6.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.056205 3 H s 9 0.889831 1 C pz 6 -0.520002 1 C s 18 -0.430372 2 N pz 5 0.417005 1 C pz 8 -0.335822 1 C py 7 -0.202439 1 C px 14 -0.202884 2 N pz 17 0.184543 2 N py 4 -0.156640 1 C py Vector 11 Occ=0.000000D+00 E= 3.650216D-01 MO Center= -3.8D-01, -6.1D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.532581 2 N s 6 2.441682 1 C s 8 1.615017 1 C py 7 1.028415 1 C px 9 0.979742 1 C pz 17 0.808991 2 N py 18 0.544061 2 N pz 16 0.515707 2 N px 20 -0.476144 3 H s Vector 12 Occ=0.000000D+00 E= 6.991152D-01 MO Center= -3.2D-01, -5.2D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.898385 1 C px 3 0.885652 1 C px 8 0.566391 1 C py 4 -0.558364 1 C py Vector 13 Occ=0.000000D+00 E= 7.412788D-01 MO Center= -3.8D-01, -6.3D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.080664 1 C pz 20 0.918083 3 H s 5 -0.727589 1 C pz 8 -0.602790 1 C py 4 0.594040 1 C py 3 0.366926 1 C px 7 -0.368760 1 C px 19 -0.350937 3 H s 17 0.166614 2 N py 2 -0.163394 1 C s Vector 14 Occ=0.000000D+00 E= 8.381524D-01 MO Center= -8.1D-02, -1.4D-01, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.169786 1 C s 20 -0.943908 3 H s 19 0.745668 3 H s 4 0.647876 1 C py 17 0.601219 2 N py 15 -0.559982 2 N s 5 0.505571 1 C pz 3 0.413730 1 C px 18 0.415177 2 N pz 16 0.383372 2 N px Vector 15 Occ=0.000000D+00 E= 8.903199D-01 MO Center= 2.4D-02, 2.3D-02, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.033085 1 C s 15 -1.009034 2 N s 19 -0.943849 3 H s 17 0.747641 2 N py 18 0.638521 2 N pz 5 0.595269 1 C pz 20 0.500503 3 H s 8 0.488729 1 C py 16 0.478014 2 N px 9 -0.381635 1 C pz Vector 16 Occ=0.000000D+00 E= 1.112034D+00 MO Center= 2.1D-01, 3.0D-01, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.142892 2 N pz 14 -0.976593 2 N pz 17 -0.346097 2 N py 9 -0.342336 1 C pz 8 0.307060 1 C py 13 0.305540 2 N py 16 -0.206277 2 N px 7 0.190016 1 C px 12 0.182442 2 N px Vector 17 Occ=0.000000D+00 E= 1.122994D+00 MO Center= 2.4D-01, 3.5D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.020772 2 N px 12 -0.879301 2 N px 17 -0.643551 2 N py 13 0.554359 2 N py 7 -0.422090 1 C px 8 0.266109 1 C py center of mass -------------- x = -0.01675630 y = -0.07336526 z = -0.16241409 moments of inertia (a.u.) ------------------ 31.723070053056 -10.167278431557 -6.989252715355 -10.167278431557 22.258184293902 -10.825053912172 -6.989252715355 -10.825053912172 22.430710053089 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.012211 0.107307 0.107307 -0.226825 1 0 1 0 -0.006286 0.492812 0.492812 -0.991909 1 0 0 1 -0.790752 1.433306 1.433306 -3.657363 2 2 0 0 -9.058087 -6.151516 -6.151516 3.244944 2 1 1 0 -0.510377 -2.805088 -2.805088 5.099799 2 1 0 1 -0.522137 -2.026371 -2.026371 3.530605 2 0 2 0 -9.526055 -8.786000 -8.786000 8.045946 2 0 1 1 -0.825756 -3.199503 -3.199503 5.573251 2 0 0 2 -6.512973 -9.536119 -9.536119 12.559266 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.556784 -0.922031 -0.640059 0.021516 0.031863 0.136889 2 N 0.444794 0.648635 0.447496 -0.048235 -0.075097 -0.085271 3 H 0.000321 -0.000167 -2.949482 0.026719 0.043234 -0.051617 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.807663 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 79.9 Time prior to 1st pass: 79.9 #quartets = 3.073D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7767541384 -1.16D+02 3.56D-03 2.83D-03 80.1 d= 0,ls=0.0,diis 2 -92.7774812588 -7.27D-04 9.91D-04 1.16D-04 80.1 d= 0,ls=0.0,diis 3 -92.7774562377 2.50D-05 5.75D-04 4.44D-04 80.2 d= 0,ls=0.0,diis 4 -92.7775051987 -4.90D-05 1.12D-04 8.00D-06 80.2 d= 0,ls=0.0,diis 5 -92.7775062470 -1.05D-06 2.56D-05 9.47D-08 80.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7775062636 -1.67D-08 6.29D-06 1.87D-08 80.3 d= 0,ls=0.0,diis 7 -92.7775062670 -3.34D-09 2.96D-06 9.66D-10 80.3 Total DFT energy = -92.777506266973 One electron energy = -170.304367855564 Coulomb energy = 66.881683558504 Exchange-Corr. energy = -12.447723950764 Nuclear repulsion energy = 23.092901980851 Numeric. integr. density = 14.000000035672 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430996D+01 MO Center= 2.7D-01, 3.9D-01, 4.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984686 2 N s Vector 2 Occ=2.000000D+00 E=-1.019253D+01 MO Center= -3.5D-01, -5.9D-01, -1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984695 1 C s Vector 3 Occ=2.000000D+00 E=-9.869593D-01 MO Center= 2.8D-02, 1.1D-02, -8.7D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543026 2 N s 10 -0.192776 2 N s 11 0.190836 2 N s 4 0.178896 1 C py 2 0.167832 1 C s 13 -0.159853 2 N py Vector 4 Occ=2.000000D+00 E=-4.716542D-01 MO Center= -3.7D-02, -8.1D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.370589 2 N s 20 -0.279655 3 H s 6 -0.269293 1 C s 5 0.258713 1 C pz 14 0.247462 2 N pz 19 -0.221120 3 H s 18 0.218377 2 N pz 9 0.188202 1 C pz Vector 5 Occ=2.000000D+00 E=-4.335296D-01 MO Center= 1.9D-01, 2.6D-01, -7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605365 2 N s 6 -0.474689 1 C s 13 0.278996 2 N py 17 0.206741 2 N py 12 0.175681 2 N px 2 -0.171952 1 C s Vector 6 Occ=2.000000D+00 E=-3.775485D-01 MO Center= 2.9D-02, 1.2D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.344211 2 N px 16 0.330933 2 N px 3 0.276707 1 C px 7 0.233438 1 C px 13 -0.218228 2 N py 17 -0.209810 2 N py 4 -0.175431 1 C py Vector 7 Occ=2.000000D+00 E=-3.198961D-01 MO Center= -2.5D-01, -4.2D-01, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.621744 1 C s 4 -0.334883 1 C py 13 0.240045 2 N py 17 0.233597 2 N py 3 -0.212025 1 C px 18 0.212894 2 N pz 14 0.195665 2 N pz 12 0.154855 2 N px 16 0.151002 2 N px Vector 8 Occ=0.000000D+00 E=-1.152853D-01 MO Center= 3.4D-02, 4.1D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.789445 3 H s 18 0.407313 2 N pz 6 -0.383153 1 C s 14 0.327992 2 N pz 19 0.291932 3 H s 15 -0.157963 2 N s 9 0.155162 1 C pz Vector 9 Occ=0.000000D+00 E= 2.345559D-02 MO Center= -1.8D-01, -3.1D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.772590 1 C pz 18 -0.494121 2 N pz 5 0.456224 1 C pz 20 0.454248 3 H s 14 -0.291230 2 N pz 6 -0.183862 1 C s 8 -0.152368 1 C py Vector 10 Occ=0.000000D+00 E= 2.665833D-02 MO Center= -1.4D-01, -2.5D-01, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.565441 1 C px 16 -0.492733 2 N px 3 0.361425 1 C px 8 -0.358487 1 C py 12 -0.322318 2 N px 17 0.312390 2 N py 4 -0.229141 1 C py 13 0.204348 2 N py Vector 11 Occ=0.000000D+00 E= 3.860466D-01 MO Center= -4.1D-01, -6.8D-01, -1.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.385552 2 N s 6 2.291672 1 C s 8 1.791326 1 C py 7 1.139701 1 C px 17 0.965798 2 N py 16 0.614133 2 N px 20 -0.489073 3 H s 9 0.294124 1 C pz 13 0.165942 2 N py Vector 12 Occ=0.000000D+00 E= 7.060685D-01 MO Center= -3.8D-01, -6.3D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.899434 1 C px 3 0.882237 1 C px 8 0.570236 1 C py 4 -0.559333 1 C py Vector 13 Occ=0.000000D+00 E= 7.232010D-01 MO Center= -2.6D-01, -4.3D-01, -4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.056441 3 H s 9 1.042349 1 C pz 5 -0.794220 1 C pz 19 -0.594213 3 H s 4 0.365744 1 C py 8 -0.313107 1 C py 3 0.221050 1 C px 17 0.212524 2 N py 7 -0.184295 1 C px 15 -0.178423 2 N s Vector 14 Occ=0.000000D+00 E= 8.023240D-01 MO Center= -1.7D-01, -3.0D-01, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.914268 1 C s 15 -0.787349 2 N s 17 0.777281 2 N py 4 0.690800 1 C py 5 0.665091 1 C pz 9 -0.625012 1 C pz 16 0.497694 2 N px 3 0.447032 1 C px 19 -0.412779 3 H s 18 0.359521 2 N pz Vector 15 Occ=0.000000D+00 E= 8.746348D-01 MO Center= -2.3D-01, -3.7D-01, -8.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.984100 3 H s 20 -0.928459 3 H s 4 0.574303 1 C py 6 0.515250 1 C s 8 -0.464448 1 C py 3 0.361076 1 C px 7 -0.290897 1 C px 18 -0.272226 2 N pz 9 0.261126 1 C pz 2 -0.233063 1 C s Vector 16 Occ=0.000000D+00 E= 1.091009D+00 MO Center= 2.1D-01, 2.9D-01, -2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.957995 2 N pz 14 0.886324 2 N pz 2 0.686080 1 C s 17 0.450006 2 N py 6 -0.426023 1 C s 9 0.370892 1 C pz 16 0.272239 2 N px 13 -0.266238 2 N py 12 -0.156708 2 N px Vector 17 Occ=0.000000D+00 E= 1.107533D+00 MO Center= 2.7D-01, 3.9D-01, 4.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.008582 2 N px 12 -0.875455 2 N px 17 -0.639435 2 N py 13 0.555033 2 N py 7 -0.411291 1 C px 8 0.260757 1 C py center of mass -------------- x = -0.03306213 y = -0.11243372 z = -0.18976058 moments of inertia (a.u.) ------------------ 31.056429608041 -14.101549192114 -2.795092864766 -14.101549192114 17.883156162045 -4.217189966570 -2.795092864766 -4.217189966570 31.130103748658 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.021875 0.234464 0.234464 -0.447052 1 0 1 0 0.050544 0.785107 0.785107 -1.519670 1 0 0 1 -0.745828 1.640154 1.640154 -4.026136 2 2 0 0 -9.502334 -7.002953 -7.002953 4.503572 2 1 1 0 -0.867574 -3.983988 -3.983988 7.100402 2 1 0 1 -0.260270 -0.870871 -0.870871 1.481472 2 0 2 0 -10.312161 -10.778949 -10.778949 11.245737 2 0 1 1 -0.425846 -1.411344 -1.411344 2.396842 2 0 0 2 -6.005096 -7.629703 -7.629703 9.254310 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.669080 -1.113528 -0.287277 0.022151 0.033728 0.056305 2 N 0.509561 0.737377 0.092428 -0.031091 -0.049128 0.004115 3 H 0.000502 -0.000141 -2.949464 0.008940 0.015401 -0.060420 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.777506 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 80.5 Time prior to 1st pass: 80.5 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7851798213 -1.15D+02 3.56D-03 3.37D-03 80.7 d= 0,ls=0.0,diis 2 -92.7859782361 -7.98D-04 9.71D-04 1.48D-04 80.7 d= 0,ls=0.0,diis 3 -92.7859885741 -1.03D-05 5.20D-04 1.44D-04 80.8 d= 0,ls=0.0,diis 4 -92.7860049645 -1.64D-05 1.87D-04 4.45D-05 80.8 d= 0,ls=0.0,diis 5 -92.7860095836 -4.62D-06 5.56D-05 2.07D-06 80.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7860098788 -2.95D-07 1.20D-05 4.71D-08 80.9 d= 0,ls=0.0,diis 7 -92.7860098907 -1.20D-08 1.45D-06 2.51D-10 80.9 Total DFT energy = -92.786009890725 One electron energy = -169.537806582395 Coulomb energy = 66.494192702380 Exchange-Corr. energy = -12.432673944400 Nuclear repulsion energy = 22.690277933690 Numeric. integr. density = 14.000001484310 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431290D+01 MO Center= 2.6D-01, 3.7D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984671 2 N s Vector 2 Occ=2.000000D+00 E=-1.019863D+01 MO Center= -3.8D-01, -6.3D-01, 6.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984642 1 C s Vector 3 Occ=2.000000D+00 E=-9.789863D-01 MO Center= 1.4D-02, -1.4D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564250 2 N s 10 -0.194332 2 N s 11 0.188184 2 N s 4 0.168146 1 C py 2 0.162435 1 C s 13 -0.157504 2 N py Vector 4 Occ=2.000000D+00 E=-4.809566D-01 MO Center= 1.1D-01, 1.4D-01, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.296278 2 N s 6 0.292372 1 C s 14 0.293380 2 N pz 20 -0.287567 3 H s 18 0.266838 2 N pz 19 -0.200397 3 H s 13 -0.157598 2 N py Vector 5 Occ=2.000000D+00 E=-4.307734D-01 MO Center= 6.1D-02, 6.1D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.614927 2 N s 6 -0.450773 1 C s 13 0.197042 2 N py 14 0.153632 2 N pz 17 0.154043 2 N py 5 0.151971 1 C pz Vector 6 Occ=2.000000D+00 E=-3.716482D-01 MO Center= 2.5D-02, 4.2D-04, -7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.345279 2 N px 16 0.343356 2 N px 3 0.268777 1 C px 7 0.228063 1 C px 13 -0.220495 2 N py 17 -0.219267 2 N py 4 -0.171641 1 C py Vector 7 Occ=2.000000D+00 E=-3.117609D-01 MO Center= -3.1D-01, -5.3D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683671 1 C s 4 -0.318261 1 C py 17 0.275309 2 N py 13 0.268062 2 N py 3 -0.201011 1 C px 16 0.176722 2 N px 12 0.171813 2 N px Vector 8 Occ=0.000000D+00 E=-1.031075D-01 MO Center= -6.1D-02, -1.1D-01, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.838404 3 H s 15 -0.335788 2 N s 9 0.333421 1 C pz 19 0.295704 3 H s 18 0.286142 2 N pz 5 0.279086 1 C pz 14 0.212689 2 N pz 6 -0.188188 1 C s Vector 9 Occ=0.000000D+00 E= 5.847392D-03 MO Center= -1.3D-01, -2.4D-01, -6.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.629372 1 C pz 18 -0.604506 2 N pz 5 0.384896 1 C pz 14 -0.384553 2 N pz 20 -0.202566 3 H s Vector 10 Occ=0.000000D+00 E= 1.835344D-02 MO Center= -1.6D-01, -2.9D-01, -9.1D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550255 1 C px 16 -0.474441 2 N px 3 0.370921 1 C px 8 -0.351392 1 C py 12 -0.315038 2 N px 17 0.302978 2 N py 4 -0.236870 1 C py 13 0.201183 2 N py Vector 11 Occ=0.000000D+00 E= 3.896584D-01 MO Center= -3.9D-01, -6.5D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.234862 2 N s 6 2.088376 1 C s 8 1.706974 1 C py 7 1.084635 1 C px 17 0.966788 2 N py 16 0.612635 2 N px 9 -0.337867 1 C pz 18 -0.295442 2 N pz 20 -0.291208 3 H s 13 0.178176 2 N py Vector 12 Occ=0.000000D+00 E= 7.122788D-01 MO Center= -4.0D-01, -6.7D-01, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.899948 1 C px 3 0.879038 1 C px 8 0.574706 1 C py 4 -0.561352 1 C py Vector 13 Occ=0.000000D+00 E= 7.225397D-01 MO Center= -1.8D-01, -3.1D-01, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.056310 3 H s 9 0.808369 1 C pz 19 -0.708339 3 H s 5 -0.677835 1 C pz 4 0.415024 1 C py 17 0.339357 2 N py 8 -0.304461 1 C py 3 0.254125 1 C px 15 -0.232556 2 N s 16 0.217839 2 N px Vector 14 Occ=0.000000D+00 E= 7.452664D-01 MO Center= -3.5D-01, -5.9D-01, -1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.874912 1 C pz 5 -0.766108 1 C pz 4 -0.568763 1 C py 19 0.395518 3 H s 17 -0.385024 2 N py 3 -0.375541 1 C px 6 -0.331792 1 C s 15 0.330148 2 N s 8 0.259038 1 C py 16 -0.248447 2 N px Vector 15 Occ=0.000000D+00 E= 8.726827D-01 MO Center= -1.7D-01, -2.8D-01, -6.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.885683 3 H s 19 0.821548 3 H s 4 0.670465 1 C py 6 0.542042 1 C s 18 -0.467771 2 N pz 3 0.423875 1 C px 8 -0.320010 1 C py 17 0.272469 2 N py 5 -0.266169 1 C pz 14 0.258550 2 N pz Vector 16 Occ=0.000000D+00 E= 1.097593D+00 MO Center= -5.0D-02, -1.2D-01, -1.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.222981 1 C s 6 -0.834029 1 C s 18 -0.699017 2 N pz 14 0.603174 2 N pz 17 0.402976 2 N py 16 0.246091 2 N px 13 -0.208644 2 N py 9 0.199058 1 C pz 19 -0.174747 3 H s 20 0.162029 3 H s Vector 17 Occ=0.000000D+00 E= 1.100098D+00 MO Center= 2.6D-01, 3.7D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995759 2 N px 12 -0.874137 2 N px 17 -0.635891 2 N py 13 0.558223 2 N py 7 -0.398473 1 C px 8 0.254465 1 C py center of mass -------------- x = -0.06187429 y = -0.16711335 z = -0.20414579 moments of inertia (a.u.) ------------------ 32.181436409291 -14.765237438343 3.293205240199 -14.765237438343 18.300598856955 5.381825779368 3.293205240199 5.381825779368 32.632983569974 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.001536 0.418832 0.418832 -0.836127 1 0 1 0 0.022630 1.140372 1.140372 -2.258114 1 0 0 1 -0.802525 1.708649 1.708649 -4.219823 2 2 0 0 -9.622306 -7.180838 -7.180838 4.739371 2 1 1 0 -0.965317 -4.243526 -4.243526 7.521736 2 1 0 1 0.245236 0.860910 0.860910 -1.476585 2 0 2 0 -10.532353 -11.268609 -11.268609 12.004865 2 0 1 1 0.363328 1.296453 1.296453 -2.229577 2 0 0 2 -5.788688 -7.564607 -7.564607 9.340526 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.712815 -1.194551 0.117726 0.012134 0.018994 0.000276 2 N 0.491461 0.701341 -0.282393 -0.000898 -0.003204 0.071323 3 H 0.000538 -0.000196 -2.949432 -0.011235 -0.015789 -0.071599 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.786010 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 81.1 Time prior to 1st pass: 81.1 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8036047017 -1.14D+02 3.57D-03 3.39D-03 81.3 d= 0,ls=0.0,diis 2 -92.8043513122 -7.47D-04 1.01D-03 3.82D-04 81.4 d= 0,ls=0.0,diis 3 -92.8043231790 2.81D-05 8.45D-04 7.35D-04 81.4 d= 0,ls=0.0,diis 4 -92.8043840290 -6.09D-05 3.49D-04 1.54D-04 81.4 d= 0,ls=0.0,diis 5 -92.8044036592 -1.96D-05 5.40D-05 7.17D-07 81.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8044038187 -1.59D-07 1.05D-05 3.63D-08 81.5 d= 0,ls=0.0,diis 7 -92.8044038286 -9.88D-09 1.36D-06 2.04D-10 81.5 Total DFT energy = -92.804403828596 One electron energy = -166.835957101642 Coulomb energy = 65.131383405557 Exchange-Corr. energy = -12.371410348762 Nuclear repulsion energy = 21.271580216251 Numeric. integr. density = 14.000000069206 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431703D+01 MO Center= 2.4D-01, 3.4D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984619 2 N s Vector 2 Occ=2.000000D+00 E=-1.022546D+01 MO Center= -3.8D-01, -6.5D-01, 3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984769 1 C s Vector 3 Occ=2.000000D+00 E=-9.259969D-01 MO Center= 1.1D-02, -2.1D-02, -2.1D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.590795 2 N s 10 -0.197364 2 N s 11 0.186904 2 N s Vector 4 Occ=2.000000D+00 E=-5.246306D-01 MO Center= 7.7D-02, 9.0D-02, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.419356 1 C s 15 -0.366399 2 N s 14 0.293271 2 N pz 18 0.238785 2 N pz 20 -0.224033 3 H s 19 -0.195834 3 H s 2 0.169405 1 C s Vector 5 Occ=2.000000D+00 E=-4.027654D-01 MO Center= -2.3D-02, -7.4D-02, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483063 2 N s 6 -0.410600 1 C s 14 0.214034 2 N pz 18 0.206160 2 N pz 20 -0.183710 3 H s 13 0.176129 2 N py 17 0.165303 2 N py Vector 6 Occ=2.000000D+00 E=-3.446502D-01 MO Center= 1.6D-02, -1.7D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.360170 2 N px 12 0.341663 2 N px 3 0.258229 1 C px 7 0.239090 1 C px 17 -0.232198 2 N py 13 -0.220267 2 N py 4 -0.166478 1 C py 8 -0.154139 1 C py Vector 7 Occ=2.000000D+00 E=-3.120801D-01 MO Center= -2.3D-01, -4.1D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.603752 1 C s 17 0.299715 2 N py 13 0.279531 2 N py 5 0.266338 1 C pz 4 -0.240260 1 C py 16 0.192528 2 N px 9 0.179237 1 C pz 12 0.179284 2 N px 3 -0.150087 1 C px Vector 8 Occ=0.000000D+00 E=-9.351605D-02 MO Center= -2.1D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.580842 3 H s 9 0.464216 1 C pz 15 -0.377233 2 N s 5 0.365070 1 C pz 19 0.224730 3 H s 8 0.221049 1 C py 4 0.213153 1 C py 7 0.150886 1 C px Vector 9 Occ=0.000000D+00 E=-1.858280D-02 MO Center= -1.7D-01, -3.1D-01, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.505983 1 C px 16 -0.432590 2 N px 3 0.380712 1 C px 8 -0.326202 1 C py 12 -0.305741 2 N px 17 0.278886 2 N py 4 -0.245441 1 C py 13 0.197108 2 N py Vector 10 Occ=0.000000D+00 E= 2.822129D-02 MO Center= -2.4D-02, -5.9D-02, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.852863 3 H s 18 0.632136 2 N pz 15 -0.508128 2 N s 14 0.382874 2 N pz 9 -0.370657 1 C pz 17 0.245844 2 N py 5 -0.207541 1 C pz 16 0.169902 2 N px Vector 11 Occ=0.000000D+00 E= 3.362240D-01 MO Center= -2.7D-01, -4.6D-01, 2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.640169 2 N s 6 1.534693 1 C s 8 1.218473 1 C py 17 0.787556 2 N py 7 0.772443 1 C px 9 -0.725545 1 C pz 18 -0.624272 2 N pz 16 0.496463 2 N px 14 -0.220084 2 N pz 4 0.206587 1 C py Vector 12 Occ=0.000000D+00 E= 7.144818D-01 MO Center= -4.1D-01, -6.9D-01, 1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.806031 1 C py 4 0.772379 1 C py 7 -0.527203 1 C px 3 0.506107 1 C px 5 0.452008 1 C pz 9 -0.418800 1 C pz 19 -0.330227 3 H s 20 0.293354 3 H s 15 0.179020 2 N s Vector 13 Occ=0.000000D+00 E= 7.166512D-01 MO Center= -4.1D-01, -6.9D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.899760 1 C px 3 0.877796 1 C px 8 0.580070 1 C py 4 -0.565910 1 C py Vector 14 Occ=0.000000D+00 E= 7.312425D-01 MO Center= -4.1D-01, -7.0D-01, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.066478 1 C pz 5 -0.966549 1 C pz 8 -0.457220 1 C py 4 0.405430 1 C py 20 0.357807 3 H s 15 0.294578 2 N s 7 -0.275517 1 C px 3 0.243932 1 C px 6 -0.164109 1 C s Vector 15 Occ=0.000000D+00 E= 8.202762D-01 MO Center= 1.1D-02, 8.8D-03, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.182940 3 H s 19 -1.069646 3 H s 15 -0.365722 2 N s 13 -0.328315 2 N py 18 0.290735 2 N pz 4 -0.264841 1 C py 14 -0.237518 2 N pz 2 -0.221004 1 C s 12 -0.215948 2 N px 8 0.195111 1 C py Vector 16 Occ=0.000000D+00 E= 1.089431D+00 MO Center= 2.4D-01, 3.4D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.956103 2 N px 12 0.873868 2 N px 17 0.616389 2 N py 13 -0.563373 2 N py 7 0.341362 1 C px 8 -0.220073 1 C py Vector 17 Occ=0.000000D+00 E= 1.110178D+00 MO Center= -2.3D-01, -4.1D-01, -3.2D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.767224 1 C s 2 -1.367973 1 C s 20 -0.545953 3 H s 17 0.533941 2 N py 19 0.431043 3 H s 15 -0.428271 2 N s 9 -0.384667 1 C pz 16 0.343971 2 N px 13 -0.319970 2 N py 8 0.235060 1 C py center of mass -------------- x = -0.08734573 y = -0.21409630 z = -0.18263289 moments of inertia (a.u.) ------------------ 39.353891003055 -14.113834642025 9.233167585022 -14.113834642025 25.979565454883 14.799099682197 9.233167585022 14.799099682197 31.239141928297 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.070915 0.554549 0.554549 -1.180014 1 0 1 0 -0.087251 1.402630 1.402630 -2.892512 1 0 0 1 -0.812597 1.558103 1.558103 -3.928803 2 2 0 0 -9.552125 -7.060527 -7.060527 4.568928 2 1 1 0 -0.688217 -3.998626 -3.998626 7.309035 2 1 0 1 0.618060 2.509862 2.509862 -4.401663 2 0 2 0 -10.202525 -10.987163 -10.987163 11.771802 2 0 1 1 0.948388 3.909522 3.909522 -6.870655 2 0 0 2 -6.317396 -9.803318 -9.803318 13.289239 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.723599 -1.221835 0.561276 -0.059075 -0.093055 0.050774 2 N 0.451561 0.634092 -0.620992 0.078020 0.120334 0.024490 3 H 0.000650 -0.000146 -2.949515 -0.018945 -0.027279 -0.075264 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.804404 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 81.7 Time prior to 1st pass: 81.7 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8432576882 -1.15D+02 3.25D-03 2.86D-03 81.9 d= 0,ls=0.0,diis 2 -92.8438349456 -5.77D-04 9.83D-04 3.43D-04 81.9 d= 0,ls=0.0,diis 3 -92.8437814975 5.34D-05 8.52D-04 8.73D-04 81.9 d= 0,ls=0.0,diis 4 -92.8438653315 -8.38D-05 2.74D-04 7.74D-05 81.9 d= 0,ls=0.0,diis 5 -92.8438753767 -1.00D-05 3.30D-05 3.34D-07 82.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8438754390 -6.23D-08 6.78D-06 1.41D-08 82.0 d= 0,ls=0.0,diis 7 -92.8438754425 -3.45D-09 9.14D-07 8.33D-11 82.0 Total DFT energy = -92.843875442500 One electron energy = -168.834351067746 Coulomb energy = 66.170308443521 Exchange-Corr. energy = -12.438487082974 Nuclear repulsion energy = 22.258654264699 Numeric. integr. density = 13.999999551595 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430494D+01 MO Center= 1.8D-01, 2.5D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984649 2 N s Vector 2 Occ=2.000000D+00 E=-1.020373D+01 MO Center= -2.8D-01, -4.9D-01, 4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984650 1 C s Vector 3 Occ=2.000000D+00 E=-9.344917D-01 MO Center= 2.6D-03, -2.9D-02, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601494 2 N s 10 -0.202522 2 N s 11 0.193833 2 N s 2 0.152471 1 C s Vector 4 Occ=2.000000D+00 E=-5.759308D-01 MO Center= 8.3D-02, 1.1D-01, -6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.345268 2 N pz 6 0.300998 1 C s 15 -0.299640 2 N s 18 0.266340 2 N pz 19 -0.229928 3 H s 20 -0.195321 3 H s 2 0.151774 1 C s Vector 5 Occ=2.000000D+00 E=-3.806227D-01 MO Center= 6.3D-03, -2.5D-02, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.417526 2 N s 6 -0.364756 1 C s 17 0.260853 2 N py 13 0.257973 2 N py 4 0.176462 1 C py 16 0.172584 2 N px 12 0.170754 2 N px 14 0.158273 2 N pz 18 0.155111 2 N pz Vector 6 Occ=2.000000D+00 E=-3.522277D-01 MO Center= 2.6D-02, 3.9D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.368113 2 N px 12 0.348423 2 N px 3 0.250487 1 C px 17 -0.240107 2 N py 13 -0.227264 2 N py 7 0.213710 1 C px 4 -0.163384 1 C py Vector 7 Occ=2.000000D+00 E=-3.102635D-01 MO Center= -2.2D-01, -4.0D-01, 5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.705606 1 C s 5 0.344631 1 C pz 17 0.254256 2 N py 13 0.227057 2 N py 9 0.196177 1 C pz 16 0.164396 2 N px Vector 8 Occ=0.000000D+00 E=-6.751977D-02 MO Center= -1.3D-01, -2.3D-01, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.572346 3 H s 15 -0.454533 2 N s 9 0.348234 1 C pz 8 0.322482 1 C py 4 0.308243 1 C py 5 0.226767 1 C pz 7 0.215818 1 C px 19 0.211223 3 H s 3 0.204621 1 C px 17 -0.204320 2 N py Vector 9 Occ=0.000000D+00 E= 3.944491D-03 MO Center= -1.4D-01, -2.6D-01, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.535415 1 C px 16 -0.444708 2 N px 3 0.380476 1 C px 8 -0.349232 1 C py 12 -0.293004 2 N px 17 0.290067 2 N py 4 -0.248171 1 C py 13 0.191116 2 N py Vector 10 Occ=0.000000D+00 E= 7.597102D-02 MO Center= -5.7D-02, -1.0D-01, -9.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.076662 3 H s 15 -0.740250 2 N s 18 0.595193 2 N pz 9 -0.375139 1 C pz 17 0.319788 2 N py 14 0.316706 2 N pz 16 0.217942 2 N px 5 -0.202268 1 C pz 13 0.166016 2 N py 8 -0.163023 1 C py Vector 11 Occ=0.000000D+00 E= 3.834834D-01 MO Center= -2.5D-01, -4.3D-01, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.877298 2 N s 6 1.836294 1 C s 9 -1.314643 1 C pz 8 1.124824 1 C py 18 -0.991740 2 N pz 7 0.713017 1 C px 17 0.626110 2 N py 16 0.392800 2 N px 20 -0.337364 3 H s 14 -0.259068 2 N pz Vector 12 Occ=0.000000D+00 E= 7.172399D-01 MO Center= -3.0D-01, -5.0D-01, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.856612 1 C pz 9 -0.785368 1 C pz 8 -0.480300 1 C py 4 0.446572 1 C py 19 -0.362764 3 H s 7 -0.325628 1 C px 3 0.304748 1 C px 20 0.264097 3 H s 18 0.214141 2 N pz Vector 13 Occ=0.000000D+00 E= 7.275384D-01 MO Center= -3.0D-01, -5.2D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.896783 1 C px 3 0.875173 1 C px 8 0.584940 1 C py 4 -0.570844 1 C py Vector 14 Occ=0.000000D+00 E= 7.682216D-01 MO Center= -2.7D-01, -4.6D-01, 3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.804634 1 C py 8 -0.635092 1 C py 5 -0.583046 1 C pz 3 0.515669 1 C px 7 -0.409063 1 C px 9 0.329817 1 C pz 18 -0.306908 2 N pz 17 0.253821 2 N py 20 -0.251771 3 H s 6 0.199074 1 C s Vector 15 Occ=0.000000D+00 E= 8.386985D-01 MO Center= -7.6D-04, -1.3D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.104828 3 H s 19 1.093876 3 H s 9 -0.485935 1 C pz 5 0.362142 1 C pz 14 0.266181 2 N pz 2 0.252601 1 C s 13 0.231921 2 N py 15 0.170010 2 N s 6 -0.158334 1 C s 12 0.155458 2 N px Vector 16 Occ=0.000000D+00 E= 1.090532D+00 MO Center= 1.8D-01, 2.5D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.966691 2 N px 12 -0.873005 2 N px 17 -0.630537 2 N py 13 0.569430 2 N py 7 -0.362084 1 C px 8 0.236175 1 C py Vector 17 Occ=0.000000D+00 E= 1.106301D+00 MO Center= 2.7D-01, 3.9D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.077748 2 N py 6 0.896627 1 C s 13 -0.825668 2 N py 16 0.696133 2 N px 9 -0.553216 1 C pz 12 -0.534915 2 N px 18 -0.435330 2 N pz 20 -0.406889 3 H s 15 -0.393914 2 N s 19 0.324374 3 H s center of mass -------------- x = -0.06390278 y = -0.16741071 z = -0.11658008 moments of inertia (a.u.) ------------------ 40.224594410861 -7.852011376791 10.000710957584 -7.852011376791 32.765241662319 16.002293864291 10.000710957584 16.002293864291 17.388115368362 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.061272 0.400969 0.400969 -0.863209 1 0 1 0 -0.069736 1.095992 1.095992 -2.261719 1 0 0 1 -1.004199 1.016129 1.016129 -3.036457 2 2 0 0 -9.125819 -5.831493 -5.831493 2.537166 2 1 1 0 -0.369715 -2.219980 -2.219980 4.070246 2 1 0 1 0.658616 2.779480 2.779480 -4.900344 2 0 2 0 -9.478660 -8.034352 -8.034352 6.590043 2 0 1 1 1.026931 4.381888 4.381888 -7.736845 2 0 0 2 -6.595074 -12.496952 -12.496952 18.398831 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.538198 -0.919695 0.926254 -0.036802 -0.057810 0.057624 2 N 0.337898 0.465221 -0.806349 0.054099 0.082628 0.012934 3 H 0.000697 -0.000098 -2.949537 -0.017297 -0.024818 -0.070558 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.843875 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 82.2 Time prior to 1st pass: 82.2 #quartets = 3.033D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.43 52426198 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8646040659 -1.16D+02 3.26D-03 3.04D-03 83.1 d= 0,ls=0.0,diis 2 -92.8651909210 -5.87D-04 1.07D-03 3.55D-04 83.2 d= 0,ls=0.0,diis 3 -92.8651151859 7.57D-05 9.05D-04 1.08D-03 83.2 d= 0,ls=0.0,diis 4 -92.8652246254 -1.09D-04 2.32D-04 4.70D-05 83.2 d= 0,ls=0.0,diis 5 -92.8652308053 -6.18D-06 2.54D-05 2.48D-07 83.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8652308475 -4.22D-08 5.11D-06 8.00D-09 83.3 d= 0,ls=0.0,diis 7 -92.8652308494 -1.81D-09 9.29D-07 8.70D-11 83.3 Total DFT energy = -92.865230849350 One electron energy = -169.678741568638 Coulomb energy = 66.609636642018 Exchange-Corr. energy = -12.470341373736 Nuclear repulsion energy = 22.674215451006 Numeric. integr. density = 14.000000668063 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430067D+01 MO Center= 1.2D-01, 1.5D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984576 2 N s Vector 2 Occ=2.000000D+00 E=-1.019306D+01 MO Center= -1.6D-01, -2.8D-01, 6.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984641 1 C s Vector 3 Occ=2.000000D+00 E=-9.285194D-01 MO Center= 9.4D-03, -1.4D-02, -2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607369 2 N s 10 -0.207273 2 N s 11 0.202028 2 N s 5 -0.169620 1 C pz 2 0.152700 1 C s Vector 4 Occ=2.000000D+00 E=-6.176209D-01 MO Center= 6.2D-02, 7.5D-02, -7.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.366536 2 N pz 18 0.282674 2 N pz 15 -0.265180 2 N s 19 -0.243321 3 H s 6 0.234279 1 C s 20 -0.160458 3 H s Vector 5 Occ=2.000000D+00 E=-3.643130D-01 MO Center= 2.5D-02, 7.1D-03, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.331789 2 N py 13 0.315431 2 N py 15 0.279003 2 N s 6 -0.260040 1 C s 16 0.222739 2 N px 4 0.212208 1 C py 12 0.211826 2 N px 8 0.170762 1 C py Vector 6 Occ=2.000000D+00 E=-3.539855D-01 MO Center= 3.3D-02, 2.0D-02, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375445 2 N px 12 0.352730 2 N px 17 -0.250544 2 N py 3 0.241265 1 C px 13 -0.235386 2 N py 7 0.195323 1 C px 4 -0.161003 1 C py Vector 7 Occ=2.000000D+00 E=-3.104885D-01 MO Center= -1.4D-01, -2.5D-01, 8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.773227 1 C s 5 0.359425 1 C pz 15 -0.247405 2 N s 9 0.187766 1 C pz 17 0.176164 2 N py 13 0.154259 2 N py 1 -0.152269 1 C s Vector 8 Occ=0.000000D+00 E=-2.919980D-02 MO Center= -4.8D-02, -1.0D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.575049 3 H s 15 -0.474747 2 N s 8 0.410350 1 C py 4 0.349101 1 C py 17 -0.292482 2 N py 7 0.276682 1 C px 3 0.233923 1 C px 9 0.213374 1 C pz 13 -0.196535 2 N py 16 -0.192650 2 N px Vector 9 Occ=0.000000D+00 E= 1.324035D-02 MO Center= -8.0D-02, -1.6D-01, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.547505 1 C px 16 -0.442692 2 N px 3 0.380127 1 C px 8 -0.365365 1 C py 17 0.295420 2 N py 12 -0.280958 2 N px 4 -0.253669 1 C py 13 0.187491 2 N py Vector 10 Occ=0.000000D+00 E= 8.513718D-02 MO Center= -4.2D-02, -7.3D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.192762 3 H s 15 -0.876817 2 N s 18 0.537958 2 N pz 17 0.313999 2 N py 9 -0.266349 1 C pz 8 -0.253604 1 C py 14 0.253455 2 N pz 16 0.216712 2 N px 5 -0.203343 1 C pz 7 -0.172787 1 C px Vector 11 Occ=0.000000D+00 E= 3.994532D-01 MO Center= -1.6D-01, -2.8D-01, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.966323 1 C s 15 -1.923389 2 N s 9 -1.776890 1 C pz 18 -1.249538 2 N pz 8 0.725161 1 C py 20 -0.508673 3 H s 7 0.460229 1 C px 17 0.369235 2 N py 14 -0.255650 2 N pz 16 0.229741 2 N px Vector 12 Occ=0.000000D+00 E= 6.920218D-01 MO Center= -1.5D-01, -2.5D-01, -2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851879 1 C pz 20 0.728800 3 H s 19 -0.711438 3 H s 9 -0.609177 1 C pz 18 0.321698 2 N pz 2 -0.243738 1 C s 8 -0.197179 1 C py 4 0.170700 1 C py Vector 13 Occ=0.000000D+00 E= 7.358443D-01 MO Center= -1.7D-01, -3.0D-01, 7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.889117 1 C px 3 0.869711 1 C px 8 0.593332 1 C py 4 -0.580381 1 C py Vector 14 Occ=0.000000D+00 E= 7.489145D-01 MO Center= -1.5D-01, -2.7D-01, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.849143 1 C py 8 -0.817909 1 C py 3 0.565504 1 C px 7 -0.547511 1 C px 20 -0.418503 3 H s 19 0.325662 3 H s 18 -0.156886 2 N pz 17 0.152019 2 N py Vector 15 Occ=0.000000D+00 E= 9.141956D-01 MO Center= -4.7D-02, -1.0D-01, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.837742 3 H s 5 0.717333 1 C pz 6 -0.656703 1 C s 20 -0.654860 3 H s 9 -0.452548 1 C pz 2 0.440670 1 C s 14 0.382843 2 N pz 17 -0.216816 2 N py 15 0.211415 2 N s 4 -0.203919 1 C py Vector 16 Occ=0.000000D+00 E= 1.088425D+00 MO Center= 1.2D-01, 1.5D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.964533 2 N px 12 -0.868041 2 N px 17 -0.643659 2 N py 13 0.579267 2 N py 7 -0.367640 1 C px 8 0.245336 1 C py Vector 17 Occ=0.000000D+00 E= 1.093129D+00 MO Center= 1.8D-01, 2.5D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.992598 2 N py 13 -0.849141 2 N py 16 0.658574 2 N px 12 -0.564234 2 N px 9 -0.413312 1 C pz 18 -0.286046 2 N pz 6 0.279913 1 C s 15 -0.216467 2 N s 8 -0.210025 1 C py 20 -0.184440 3 H s center of mass -------------- x = -0.01707658 y = -0.08536962 z = -0.02850509 moments of inertia (a.u.) ------------------ 42.848365927458 -2.719090619544 7.187971937328 -2.719090619544 40.261871553464 11.541337912468 7.187971937328 11.541337912468 6.023872629558 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.054848 0.087841 0.087841 -0.230530 1 0 1 0 -0.059896 0.546777 0.546777 -1.153450 1 0 0 1 -1.115913 0.365473 0.365473 -1.846858 2 2 0 0 -8.833311 -4.848260 -4.848260 0.863209 2 1 1 0 -0.108824 -0.743980 -0.743980 1.379137 2 1 0 1 0.429025 2.008707 2.008707 -3.588389 2 0 2 0 -8.937114 -5.594003 -5.594003 2.250892 2 0 1 1 0.673420 3.205334 3.205334 -5.737248 2 0 0 2 -6.920954 -15.259182 -15.259182 23.597409 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.295465 -0.527832 1.237446 -0.022861 -0.035830 0.078669 2 N 0.220198 0.287664 -0.903130 0.033063 0.049977 -0.021640 3 H 0.000876 -0.000107 -2.949622 -0.010201 -0.014148 -0.057029 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.865231 string: sum0,sum0_old= 0.16455265958349924 0.19494977851172782 1 T 0.10000000000000002 8 @zts 10 0.020582 0.107515 -92.9066825 -92.7860099 -92.8817133 -92.7775063 -92.8428423 string: Path Energy # 10 string: 1 -92.906682492969779 string: 2 -92.894851300954514 string: 3 -92.860486736553582 string: 4 -92.807662717367620 string: 5 -92.777506266973390 string: 6 -92.786009890724571 string: 7 -92.804403828595810 string: 8 -92.843875442500249 string: 9 -92.865230849350297 string: 10 -92.881713271394148 @zts The string calculation failed to converge @zts Bead number 1 Potential Energy = -92.906682492970 3 geometry C 0.00000000 0.00000000 -0.49431445 N 0.00000000 0.00000000 0.64669571 H 0.00000000 0.00000000 -1.56098327 @zts Bead number 2 Potential Energy = -92.894851300955 3 geometry C -0.10641022 -0.17571402 -0.52657522 N 0.11104887 0.16362169 0.58157833 H -0.00006306 -0.00009529 -1.56093226 @zts Bead number 3 Potential Energy = -92.860486736554 3 geometry C -0.22490110 -0.37067705 -0.46758347 N 0.17031235 0.25136296 0.43680921 H 0.00006405 -0.00009423 -1.56083633 @zts Bead number 4 Potential Energy = -92.807662717368 3 geometry C -0.29463751 -0.48791807 -0.33870458 N 0.23537493 0.34324300 0.23680472 H 0.00017005 -0.00008835 -1.56079886 @zts Bead number 5 Potential Energy = -92.777506266973 3 geometry C -0.35406182 -0.58925355 -0.15202068 N 0.26964794 0.39020306 0.04891057 H 0.00026547 -0.00007464 -1.56078944 @zts Bead number 6 Potential Energy = -92.786009890725 3 geometry C -0.37720563 -0.63212915 0.06229809 N 0.26006991 0.37113370 -0.14943579 H 0.00028476 -0.00010379 -1.56077240 @zts Bead number 7 Potential Energy = -92.804403828596 3 geometry C -0.38291215 -0.64656750 0.29701447 N 0.23895605 0.33554722 -0.32861485 H 0.00034420 -0.00007705 -1.56081609 @zts Bead number 8 Potential Energy = -92.843875442500 3 geometry C -0.28480213 -0.48668148 0.49015228 N 0.17880767 0.24618434 -0.42670138 H 0.00036862 -0.00005191 -1.56082800 @zts Bead number 9 Potential Energy = -92.865230849350 3 geometry C -0.15635349 -0.27931655 0.65482809 N 0.11652371 0.15222524 -0.47791586 H 0.00046363 -0.00005674 -1.56087299 @zts Bead number 10 Potential Energy = -92.881713271394 3 geometry C -0.14506651 -0.26157898 0.62715359 N -0.06044230 -0.11203351 -0.52292385 H 0.01250294 0.01687320 -1.51427916 !! warning: dft string failed Task times cpu: 83.5s wall: 209.0s NWChem Input Module ------------------- nbeads,nbeads_exist= 20 20 @zts @zts String method. @zts Temperature = 0.00000 @zts Covergence Tolerance = 0.00010 @zts Step Size = 0.10000 @zts Maximum Time Steps = 20 @zts Number of replicas = 20 @zts Number of histories = 10 @zts String Interpolator = 1 @zts First Replica = moves @zts Last Replica = moves @zts @zts Step xrms xmax E start E middle E end E max E average string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 83.6 Time prior to 1st pass: 83.6 #quartets = 3.068D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9066824876 -1.17D+02 1.86D-05 5.99D-08 83.9 d= 0,ls=0.0,diis 2 -92.9066824523 3.53D-08 1.33D-05 3.92D-07 83.9 d= 0,ls=0.0,diis 3 -92.9066824940 -4.17D-08 9.64D-08 7.00D-12 84.0 d= 0,ls=0.0,diis 4 -92.9066824940 -8.38D-13 1.07D-08 7.89D-14 84.0 Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 5 -92.9066824940 7.11D-14 5.52D-11 1.42D-18 84.0 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Resetting Diis d= 0,ls=0.0,diis 6 -92.9066824940 9.95D-14 3.95D-11 2.06D-19 84.1 d= 0,ls=0.0,diis 7 -92.9066824940 1.14D-13 9.19D-11 1.42D-18 84.1 Total DFT energy = -92.906682493998 One electron energy = -172.556740660942 Coulomb energy = 68.097527781040 Exchange-Corr. energy = -12.580718535385 Nuclear repulsion energy = 24.133248921289 Numeric. integr. density = 14.000000194577 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427370D+01 MO Center= -1.5D-17, 2.1D-17, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985363 2 N s Vector 2 Occ=2.000000D+00 E=-1.017466D+01 MO Center= -1.4D-17, 2.1D-18, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.511335D-01 MO Center= -5.7D-15, -1.2D-16, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608147 2 N s 5 0.215847 1 C pz 14 -0.200341 2 N pz 10 -0.195725 2 N s 11 0.187903 2 N s 2 0.174042 1 C s 18 -0.161908 2 N pz 1 -0.157751 1 C s Vector 4 Occ=2.000000D+00 E=-6.006030D-01 MO Center= -2.0D-15, 9.7D-17, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397243 1 C s 5 -0.309476 1 C pz 19 0.288470 3 H s 9 -0.186045 1 C pz 15 -0.170264 2 N s 20 0.152221 3 H s Vector 5 Occ=2.000000D+00 E=-3.677177D-01 MO Center= -2.9D-16, 3.4D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.377496 2 N py 4 0.365000 1 C py 17 0.330198 2 N py 8 0.324865 1 C py Vector 6 Occ=2.000000D+00 E=-3.677177D-01 MO Center= -9.0D-14, -7.6D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.377496 2 N px 3 0.365000 1 C px 16 0.330198 2 N px 7 0.324865 1 C px Vector 7 Occ=2.000000D+00 E=-3.642433D-01 MO Center= 9.3D-14, 4.0D-15, 8.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.561295 2 N s 14 0.418496 2 N pz 18 0.361778 2 N pz 5 -0.236303 1 C pz 20 0.154426 3 H s Vector 8 Occ=0.000000D+00 E= 3.672974D-02 MO Center= -3.7D-15, -9.0D-16, -4.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.667331 1 C px 16 -0.632873 2 N px 12 -0.390916 2 N px 3 0.370736 1 C px 8 0.161923 1 C py 17 -0.153562 2 N py Vector 9 Occ=0.000000D+00 E= 3.672974D-02 MO Center= -3.5D-16, 1.4D-15, -4.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667331 1 C py 17 -0.632873 2 N py 13 -0.390916 2 N py 4 0.370736 1 C py 7 -0.161923 1 C px 16 0.153562 2 N px Vector 10 Occ=0.000000D+00 E= 1.017082D-01 MO Center= 4.9D-15, -6.4D-16, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.696453 3 H s 6 1.686941 1 C s 9 -0.525809 1 C pz 18 0.252818 2 N pz 5 -0.239962 1 C pz 15 -0.235163 2 N s 19 -0.176634 3 H s 14 0.170791 2 N pz Vector 11 Occ=0.000000D+00 E= 3.666512D-01 MO Center= -3.7D-15, -8.5D-16, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.965829 1 C pz 15 -2.940038 2 N s 20 1.984769 3 H s 6 1.506398 1 C s 18 1.226071 2 N pz 19 -0.338843 3 H s 2 -0.179483 1 C s 5 0.154133 1 C pz Vector 12 Occ=0.000000D+00 E= 6.933053D-01 MO Center= 1.8D-17, 1.2D-15, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067459 1 C py 4 1.050472 1 C py Vector 13 Occ=0.000000D+00 E= 6.933053D-01 MO Center= 7.8D-16, -1.2D-17, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.067459 1 C px 3 1.050472 1 C px Vector 14 Occ=0.000000D+00 E= 8.582250D-01 MO Center= -3.0D-15, 4.3D-16, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.381112 1 C pz 15 -1.035758 2 N s 20 0.955127 3 H s 5 -0.879968 1 C pz 19 0.657897 3 H s 6 -0.339331 1 C s 14 -0.171717 2 N pz Vector 15 Occ=0.000000D+00 E= 1.002242D+00 MO Center= -5.7D-16, 3.6D-15, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.572565 2 N pz 6 1.453164 1 C s 15 -1.383533 2 N s 19 0.861128 3 H s 9 0.781046 1 C pz 5 0.590444 1 C pz 20 -0.567027 3 H s 14 -0.493216 2 N pz 2 0.194733 1 C s 11 -0.158995 2 N s Vector 16 Occ=0.000000D+00 E= 1.139514D+00 MO Center= 2.9D-15, 4.3D-16, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187487 2 N px 12 -1.032798 2 N px 7 -0.468804 1 C px 17 0.174967 2 N py 13 -0.152175 2 N py Vector 17 Occ=0.000000D+00 E= 1.139514D+00 MO Center= 9.4D-16, -6.4D-15, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.187487 2 N py 13 -1.032798 2 N py 8 -0.468804 1 C py 16 -0.174967 2 N px 12 0.152175 2 N px center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.10849326 moments of inertia (a.u.) ------------------ 39.835806514419 0.000000000000 0.000000000000 0.000000000000 39.835806514419 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.073998 -0.536999 -0.536999 -0.000000 2 2 0 0 -8.402960 -4.201480 -4.201480 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -8.402960 -4.201480 -4.201480 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -7.440052 -15.915669 -15.915669 24.391286 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.934119 0.000000 -0.000000 0.053900 2 N 0.000000 0.000000 1.222078 -0.000000 0.000000 -0.050866 3 H 0.000000 0.000000 -2.949831 0.000000 -0.000000 -0.003033 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.906682 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 84.4 Time prior to 1st pass: 84.4 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8788395702 -1.17D+02 1.98D-02 1.44D-01 84.9 d= 0,ls=0.0,diis 2 -92.9031429778 -2.43D-02 3.51D-03 2.84D-03 84.9 d= 0,ls=0.0,diis 3 -92.9032822331 -1.39D-04 1.98D-03 2.83D-03 85.0 d= 0,ls=0.0,diis 4 -92.9034510720 -1.69D-04 7.99D-04 1.29D-03 85.0 d= 0,ls=0.0,diis 5 -92.9035900738 -1.39D-04 9.91D-05 9.16D-06 85.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9035912824 -1.21D-06 1.08D-05 6.00D-08 85.1 d= 0,ls=0.0,diis 7 -92.9035912940 -1.16D-08 2.65D-06 9.77D-10 85.2 Total DFT energy = -92.903591294041 One electron energy = -172.630427996606 Coulomb energy = 68.133574797024 Exchange-Corr. energy = -12.583934146311 Nuclear repulsion energy = 24.177196051852 Numeric. integr. density = 14.000000532630 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427432D+01 MO Center= 5.3D-02, 7.7D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985207 2 N s Vector 2 Occ=2.000000D+00 E=-1.017385D+01 MO Center= -5.0D-02, -8.3D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984560 1 C s Vector 3 Occ=2.000000D+00 E=-9.514909D-01 MO Center= 1.3D-02, 1.6D-02, 1.5D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.594303 2 N s 5 0.211105 1 C pz 14 -0.197689 2 N pz 10 -0.195229 2 N s 11 0.189266 2 N s 2 0.174746 1 C s 1 -0.157886 1 C s 18 -0.154060 2 N pz Vector 4 Occ=2.000000D+00 E=-6.024947D-01 MO Center= -2.6D-02, -4.3D-02, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397573 1 C s 5 -0.311716 1 C pz 19 0.290633 3 H s 15 -0.185146 2 N s 9 -0.177991 1 C pz 20 0.153157 3 H s Vector 5 Occ=2.000000D+00 E=-3.716337D-01 MO Center= 6.8D-02, 1.0D-01, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.355093 2 N s 13 0.284734 2 N py 17 0.248976 2 N py 4 0.236171 1 C py 8 0.219671 1 C py 14 0.183478 2 N pz 12 0.179372 2 N px 16 0.156837 2 N px 18 0.155269 2 N pz 5 -0.150862 1 C pz Vector 6 Occ=2.000000D+00 E=-3.680260D-01 MO Center= 3.5D-03, 8.6D-04, 7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321110 2 N px 3 0.309520 1 C px 16 0.281261 2 N px 7 0.275482 1 C px 13 -0.201916 2 N py 4 -0.194628 1 C py 17 -0.176858 2 N py 8 -0.173224 1 C py Vector 7 Occ=2.000000D+00 E=-3.610432D-01 MO Center= -2.3D-02, -4.2D-02, 5.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.441634 2 N s 14 0.379621 2 N pz 18 0.327069 2 N pz 4 -0.200521 1 C py 5 -0.181952 1 C pz 8 -0.165752 1 C py Vector 8 Occ=0.000000D+00 E= 1.921396D-02 MO Center= -7.1D-02, -1.2D-01, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.569234 1 C s 20 -0.552600 3 H s 8 -0.493763 1 C py 17 0.494682 2 N py 13 0.323619 2 N py 7 -0.310831 1 C px 16 0.310995 2 N px 4 -0.294301 1 C py 12 0.203507 2 N px 9 -0.194981 1 C pz Vector 9 Occ=0.000000D+00 E= 3.623280D-02 MO Center= -6.3D-03, -1.4D-02, -2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.581207 1 C px 16 -0.550505 2 N px 8 -0.365466 1 C py 17 0.346161 2 N py 12 -0.340296 2 N px 3 0.323481 1 C px 13 0.213980 2 N py 4 -0.203407 1 C py Vector 10 Occ=0.000000D+00 E= 1.245659D-01 MO Center= 3.8D-02, 6.0D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.672773 3 H s 6 1.634678 1 C s 9 -0.511258 1 C pz 8 0.337326 1 C py 18 0.295100 2 N pz 15 -0.274828 2 N s 5 -0.241962 1 C pz 7 0.211193 1 C px 17 -0.210135 2 N py 14 0.169980 2 N pz Vector 11 Occ=0.000000D+00 E= 3.621370D-01 MO Center= 3.2D-02, 4.8D-02, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.874873 1 C pz 15 -2.881942 2 N s 20 1.873558 3 H s 6 1.506895 1 C s 18 1.176450 2 N pz 19 -0.309568 3 H s 8 0.265540 1 C py 17 0.223951 2 N py 7 0.172138 1 C px 2 -0.170054 1 C s Vector 12 Occ=0.000000D+00 E= 6.936081D-01 MO Center= -5.6D-02, -9.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.903604 1 C px 3 0.889359 1 C px 8 0.568191 1 C py 4 -0.559233 1 C py Vector 13 Occ=0.000000D+00 E= 6.982869D-01 MO Center= -1.4D-01, -2.2D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.887780 1 C py 8 -0.884128 1 C py 3 0.558202 1 C px 7 -0.555469 1 C px 9 0.264376 1 C pz 20 0.253838 3 H s 15 -0.184151 2 N s Vector 14 Occ=0.000000D+00 E= 8.415775D-01 MO Center= -1.2D-01, -2.0D-01, -5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.273293 1 C pz 15 -0.991308 2 N s 20 0.852364 3 H s 5 -0.806551 1 C pz 19 0.722922 3 H s 6 -0.362049 1 C s 14 -0.200776 2 N pz Vector 15 Occ=0.000000D+00 E= 9.929930D-01 MO Center= 2.8D-02, 3.9D-02, 8.7D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.534367 2 N pz 6 1.383848 1 C s 15 -1.257930 2 N s 19 0.809863 3 H s 5 0.681294 1 C pz 20 -0.660713 3 H s 9 0.518906 1 C pz 14 -0.454639 2 N pz 2 0.268212 1 C s Vector 16 Occ=0.000000D+00 E= 1.138837D+00 MO Center= 5.4D-02, 8.0D-02, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.016080 2 N px 12 -0.883641 2 N px 17 -0.638916 2 N py 13 0.555638 2 N py 7 -0.401416 1 C px 8 0.252413 1 C py Vector 17 Occ=0.000000D+00 E= 1.144970D+00 MO Center= 1.3D-01, 2.0D-01, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.987499 2 N py 13 -0.858837 2 N py 16 0.621137 2 N px 12 -0.540363 2 N px 9 0.390488 1 C pz 6 0.367777 1 C s 8 -0.353958 1 C py 2 -0.271752 1 C s 7 -0.221869 1 C px 15 -0.196202 2 N s center of mass -------------- x = 0.00921649 y = 0.00604578 z = 0.06544738 moments of inertia (a.u.) ------------------ 39.343765647787 -0.382283866542 -2.706179363403 -0.382283866542 38.993038336658 -4.192965848710 -2.706179363403 -4.192965848710 0.841216167957 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018510 -0.071401 -0.071401 0.124292 1 0 1 0 -0.026421 -0.053902 -0.053902 0.081384 1 0 0 1 -1.055733 -0.237246 -0.237246 -0.581242 2 2 0 0 -8.406456 -4.265105 -4.265105 0.123754 2 1 1 0 -0.008167 -0.100019 -0.100019 0.191872 2 1 0 1 -0.115139 -0.738140 -0.738140 1.361141 2 0 2 0 -8.413275 -4.355861 -4.355861 0.298447 2 0 1 1 -0.177132 -1.139411 -1.139411 2.101690 2 0 0 2 -7.379808 -15.563023 -15.563023 23.746239 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.095313 -0.157250 -0.962997 -0.006868 -0.011053 0.045560 2 N 0.099461 0.146424 1.163789 0.000980 0.001710 -0.053001 3 H -0.000056 -0.000085 -2.949785 0.005888 0.009343 0.007442 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.903591 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 85.4 Time prior to 1st pass: 85.4 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7947136800 -1.16D+02 4.03D-02 4.95D-01 85.6 d= 0,ls=0.0,diis 2 -92.8921034580 -9.74D-02 1.17D-02 3.06D-02 85.6 d= 0,ls=0.0,diis 3 -92.8772040744 1.49D-02 8.95D-03 1.75D-01 85.7 d= 0,ls=0.0,diis 4 -92.8961718846 -1.90D-02 7.36D-04 4.27D-04 85.7 d= 0,ls=0.0,diis 5 -92.8962265888 -5.47D-05 1.42D-04 9.64D-06 85.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8962279784 -1.39D-06 3.25D-05 9.07D-07 85.8 d= 0,ls=0.0,diis 7 -92.8962281023 -1.24D-07 1.13D-05 1.62D-08 85.8 d= 0,ls=0.0,diis 8 -92.8962280906 1.17D-08 7.27D-06 1.29D-07 85.8 Total DFT energy = -92.896228090568 One electron energy = -171.619882251465 Coulomb energy = 67.605574584368 Exchange-Corr. energy = -12.549312724468 Nuclear repulsion energy = 23.667392300998 Numeric. integr. density = 14.000000264753 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428410D+01 MO Center= 1.1D-01, 1.5D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984901 2 N s Vector 2 Occ=2.000000D+00 E=-1.018052D+01 MO Center= -1.0D-01, -1.7D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984590 1 C s Vector 3 Occ=2.000000D+00 E=-9.408892D-01 MO Center= 2.7D-02, 3.3D-02, 1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569281 2 N s 10 -0.193248 2 N s 11 0.191383 2 N s 5 0.190345 1 C pz 14 -0.184625 2 N pz 2 0.174333 1 C s 6 0.167478 1 C s 1 -0.154654 1 C s Vector 4 Occ=2.000000D+00 E=-6.018027D-01 MO Center= -4.9D-02, -8.2D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405673 1 C s 5 -0.308498 1 C pz 19 0.289892 3 H s 15 -0.235641 2 N s 9 -0.163158 1 C pz 20 0.155803 3 H s Vector 5 Occ=2.000000D+00 E=-3.767279D-01 MO Center= 1.2D-01, 1.9D-01, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.491643 2 N s 13 0.255870 2 N py 14 0.239493 2 N pz 17 0.224581 2 N py 5 -0.212674 1 C pz 6 -0.201515 1 C s 18 0.197962 2 N pz 12 0.161764 2 N px 8 0.152103 1 C py Vector 6 Occ=2.000000D+00 E=-3.618116D-01 MO Center= 8.3D-03, 3.8D-03, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321788 2 N px 3 0.304343 1 C px 16 0.288453 2 N px 7 0.278347 1 C px 13 -0.202340 2 N py 4 -0.191370 1 C py 17 -0.181379 2 N py 8 -0.175024 1 C py Vector 7 Occ=2.000000D+00 E=-3.541209D-01 MO Center= -4.1D-02, -7.5D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.351621 2 N pz 15 0.306756 2 N s 18 0.301200 2 N pz 4 -0.272179 1 C py 8 -0.232584 1 C py 3 -0.171574 1 C px 13 -0.171582 2 N py 17 -0.154850 2 N py Vector 8 Occ=0.000000D+00 E=-1.837150D-02 MO Center= -8.4D-02, -1.4D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.659039 1 C s 20 -0.596215 3 H s 17 0.440326 2 N py 8 -0.398089 1 C py 13 0.320238 2 N py 4 -0.276503 1 C py 16 0.276507 2 N px 7 -0.251018 1 C px 12 0.201225 2 N px 9 -0.191863 1 C pz Vector 9 Occ=0.000000D+00 E= 2.332110D-02 MO Center= -1.3D-02, -2.9D-02, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.562646 1 C px 16 -0.532433 2 N px 8 -0.353791 1 C py 12 -0.339867 2 N px 17 0.334793 2 N py 3 0.329619 1 C px 13 0.213708 2 N py 4 -0.207264 1 C py Vector 10 Occ=0.000000D+00 E= 1.498740D-01 MO Center= 2.8D-02, 4.3D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.753821 3 H s 6 1.614559 1 C s 9 -0.564951 1 C pz 8 0.469628 1 C py 18 0.354541 2 N pz 15 -0.299457 2 N s 7 0.293242 1 C px 5 -0.260043 1 C pz 17 -0.222318 2 N py 14 0.174493 2 N pz Vector 11 Occ=0.000000D+00 E= 3.527092D-01 MO Center= 9.0D-03, 8.2D-03, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.608194 2 N s 9 2.554780 1 C pz 20 1.515631 3 H s 6 1.465930 1 C s 18 1.078078 2 N pz 8 0.500641 1 C py 17 0.396406 2 N py 7 0.324117 1 C px 16 0.253190 2 N px 19 -0.231336 3 H s Vector 12 Occ=0.000000D+00 E= 6.962150D-01 MO Center= -1.1D-01, -1.8D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.906640 1 C px 3 0.890020 1 C px 8 0.570094 1 C py 4 -0.559644 1 C py Vector 13 Occ=0.000000D+00 E= 7.123083D-01 MO Center= -2.4D-01, -3.9D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.888452 1 C py 8 -0.846299 1 C py 3 0.558517 1 C px 7 -0.530425 1 C px 9 0.473846 1 C pz 20 0.431273 3 H s 15 -0.299135 2 N s 6 0.232898 1 C s 18 0.212158 2 N pz 17 0.169680 2 N py Vector 14 Occ=0.000000D+00 E= 8.058897D-01 MO Center= -1.7D-01, -2.8D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.909425 1 C pz 19 0.777577 3 H s 15 -0.743209 2 N s 5 -0.730425 1 C pz 20 0.582959 3 H s 6 -0.410121 1 C s 14 -0.252609 2 N pz 13 0.165570 2 N py Vector 15 Occ=0.000000D+00 E= 9.629661D-01 MO Center= 3.8D-02, 5.3D-02, -2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.210517 2 N pz 6 1.015605 1 C s 15 -0.869163 2 N s 5 0.834393 1 C pz 20 -0.834225 3 H s 19 0.826323 3 H s 2 0.393742 1 C s 14 -0.260186 2 N pz 17 0.194435 2 N py 8 0.159987 1 C py Vector 16 Occ=0.000000D+00 E= 1.131798D+00 MO Center= 1.1D-01, 1.6D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.005332 2 N px 12 -0.882661 2 N px 17 -0.632152 2 N py 13 0.555016 2 N py 7 -0.383180 1 C px 8 0.240943 1 C py Vector 17 Occ=0.000000D+00 E= 1.136464D+00 MO Center= 2.0D-01, 3.1D-01, 5.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.862952 2 N py 6 0.789447 1 C s 13 -0.770252 2 N py 16 0.544409 2 N px 14 -0.495018 2 N pz 18 0.489831 2 N pz 12 -0.486138 2 N px 9 0.441526 1 C pz 2 -0.388624 1 C s 15 -0.327239 2 N s center of mass -------------- x = 0.01843298 y = 0.01209156 z = 0.02240151 moments of inertia (a.u.) ------------------ 40.058735858749 -1.529135466168 -5.337484850685 -1.529135466168 38.655826614232 -8.269945839350 -5.337484850685 -8.269945839350 3.364864671826 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.030464 -0.139524 -0.139524 0.248584 1 0 1 0 -0.042570 -0.102669 -0.102669 0.162768 1 0 0 1 -1.013864 0.074310 0.074310 -1.162483 2 2 0 0 -8.509736 -4.502377 -4.502377 0.495017 2 1 1 0 -0.030812 -0.399150 -0.399150 0.767488 2 1 0 1 -0.210081 -1.442114 -1.442114 2.674147 2 0 2 0 -8.535666 -4.864726 -4.864726 1.193786 2 0 1 1 -0.323568 -2.230976 -2.230976 4.138384 2 0 0 2 -7.316635 -15.237700 -15.237700 23.158764 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.190626 -0.314501 -0.991874 -0.021856 -0.034604 -0.026566 2 N 0.198921 0.292849 1.105500 0.012385 0.019627 0.011916 3 H -0.000113 -0.000171 -2.949739 0.009471 0.014977 0.014650 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896228 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 86.0 Time prior to 1st pass: 86.0 #quartets = 3.070D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5995949060 -1.16D+02 7.71D-02 1.25D+00 86.3 d= 0,ls=0.0,diis 2 -92.8678630448 -2.68D-01 2.21D-02 1.27D-01 86.3 d= 0,ls=0.0,diis 3 -92.8167694597 5.11D-02 1.69D-02 6.16D-01 86.3 d= 0,ls=0.0,diis 4 -92.8833394392 -6.66D-02 1.56D-03 2.14D-03 86.4 d= 0,ls=0.0,diis 5 -92.8836209906 -2.82D-04 1.75D-04 9.91D-06 86.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8836229068 -1.92D-06 4.89D-05 1.43D-06 86.4 d= 0,ls=0.0,diis 7 -92.8836230994 -1.93D-07 2.04D-05 7.51D-08 86.5 d= 0,ls=0.0,diis 8 -92.8836230639 3.55D-08 1.42D-05 4.09D-07 86.5 d= 0,ls=0.0,diis 9 -92.8836231087 -4.48D-08 2.41D-06 6.46D-09 86.5 Total DFT energy = -92.883623108684 One electron energy = -171.965146015892 Coulomb energy = 67.785480570353 Exchange-Corr. energy = -12.549265850068 Nuclear repulsion energy = 23.845308186923 Numeric. integr. density = 13.999999523760 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428190D+01 MO Center= 1.4D-01, 2.0D-01, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984771 2 N s Vector 2 Occ=2.000000D+00 E=-1.017881D+01 MO Center= -1.6D-01, -2.6D-01, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984604 1 C s Vector 3 Occ=2.000000D+00 E=-9.511368D-01 MO Center= 2.4D-02, 2.5D-02, 8.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.544853 2 N s 10 -0.192763 2 N s 11 0.193461 2 N s 5 0.177880 1 C pz 2 0.176497 1 C s 14 -0.176323 2 N pz 6 0.161109 1 C s 1 -0.155806 1 C s Vector 4 Occ=2.000000D+00 E=-5.813308D-01 MO Center= -7.5D-02, -1.2D-01, -1.0D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.420054 1 C s 5 -0.305699 1 C pz 15 -0.282537 2 N s 19 0.281678 3 H s 20 0.169497 3 H s 9 -0.159552 1 C pz Vector 5 Occ=2.000000D+00 E=-3.824183D-01 MO Center= 1.1D-01, 1.6D-01, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.453656 2 N s 13 0.291743 2 N py 17 0.255513 2 N py 6 -0.234566 1 C s 5 -0.200369 1 C pz 12 0.183699 2 N px 8 0.169341 1 C py 16 0.160835 2 N px 4 0.152796 1 C py Vector 6 Occ=2.000000D+00 E=-3.664290D-01 MO Center= 8.9D-04, -1.1D-02, 4.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.324922 2 N px 3 0.303234 1 C px 16 0.290920 2 N px 7 0.271610 1 C px 13 -0.203810 2 N py 4 -0.190206 1 C py 17 -0.182482 2 N py 8 -0.170369 1 C py Vector 7 Occ=2.000000D+00 E=-3.508290D-01 MO Center= -2.3D-02, -5.1D-02, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.406492 2 N pz 15 0.356118 2 N s 18 0.344998 2 N pz 4 -0.267420 1 C py 8 -0.210409 1 C py 3 -0.168393 1 C px Vector 8 Occ=0.000000D+00 E=-4.235082D-02 MO Center= -9.0D-02, -1.5D-01, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.712232 1 C s 20 -0.627571 3 H s 17 0.398080 2 N py 8 -0.316365 1 C py 13 0.306251 2 N py 16 0.248913 2 N px 4 -0.247264 1 C py 7 -0.199262 1 C px 12 0.191626 2 N px 19 -0.187813 3 H s Vector 9 Occ=0.000000D+00 E= 3.004995D-02 MO Center= -3.4D-02, -6.7D-02, -7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.574030 1 C px 16 -0.537120 2 N px 8 -0.360065 1 C py 12 -0.338226 2 N px 17 0.336913 2 N py 3 0.330330 1 C px 13 0.212155 2 N py 4 -0.207202 1 C py Vector 10 Occ=0.000000D+00 E= 1.627803D-01 MO Center= 7.3D-03, 9.7D-03, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.745707 3 H s 6 -1.428225 1 C s 9 0.684504 1 C pz 8 -0.557015 1 C py 18 -0.376417 2 N pz 7 -0.346019 1 C px 5 0.304301 1 C pz 17 0.252035 2 N py 15 0.246924 2 N s 4 -0.185223 1 C py Vector 11 Occ=0.000000D+00 E= 3.471019D-01 MO Center= -9.7D-02, -1.6D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.569423 2 N s 9 -2.236880 1 C pz 6 -1.777448 1 C s 18 -0.954412 2 N pz 20 -0.915179 3 H s 8 -0.762417 1 C py 17 -0.514315 2 N py 7 -0.489255 1 C px 16 -0.327312 2 N px Vector 12 Occ=0.000000D+00 E= 6.961477D-01 MO Center= -1.7D-01, -2.8D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.904925 1 C px 3 0.890216 1 C px 8 0.567622 1 C py 4 -0.558395 1 C py Vector 13 Occ=0.000000D+00 E= 7.256017D-01 MO Center= -3.2D-01, -5.2D-01, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.867544 1 C py 8 -0.812054 1 C py 9 0.814233 1 C pz 20 0.546273 3 H s 3 0.543268 1 C px 7 -0.505355 1 C px 15 -0.420612 2 N s 6 0.250427 1 C s 17 0.225231 2 N py 18 0.223994 2 N pz Vector 14 Occ=0.000000D+00 E= 8.162569D-01 MO Center= -1.3D-01, -2.1D-01, -8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.161214 1 C pz 19 0.939673 3 H s 6 -0.584940 1 C s 5 -0.581005 1 C pz 18 -0.257047 2 N pz 14 -0.255274 2 N pz 4 -0.188458 1 C py 13 0.182966 2 N py 15 -0.178995 2 N s Vector 15 Occ=0.000000D+00 E= 9.229114D-01 MO Center= 3.6D-02, 4.8D-02, -3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.195533 1 C s 18 1.064928 2 N pz 20 -1.068461 3 H s 5 0.926264 1 C pz 15 -0.758979 2 N s 19 0.741449 3 H s 9 -0.354905 1 C pz 17 0.353735 2 N py 2 0.294278 1 C s 16 0.227131 2 N px Vector 16 Occ=0.000000D+00 E= 1.132376D+00 MO Center= 1.4D-01, 2.1D-01, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.012154 2 N px 12 -0.883167 2 N px 17 -0.634881 2 N py 13 0.553974 2 N py 7 -0.395335 1 C px 8 0.247977 1 C py Vector 17 Occ=0.000000D+00 E= 1.146642D+00 MO Center= 2.2D-01, 3.4D-01, 4.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.852607 2 N py 13 0.782372 2 N py 6 -0.691191 1 C s 16 -0.536883 2 N px 9 -0.531101 1 C pz 14 0.502915 2 N pz 12 0.493227 2 N px 18 -0.421680 2 N pz 2 0.338976 1 C s 5 0.314485 1 C pz center of mass -------------- x = 0.00200859 y = -0.01995448 z = -0.02124216 moments of inertia (a.u.) ------------------ 37.944617875878 -3.092986309316 -6.906711093061 -3.092986309316 35.072250799070 -10.750933002010 -6.906711093061 -10.750933002010 6.820638109917 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.034865 -0.030794 -0.030794 0.026723 1 0 1 0 -0.047941 0.111112 0.111112 -0.270165 1 0 0 1 -0.972619 0.389532 0.389532 -1.751683 2 2 0 0 -8.559661 -4.773341 -4.773341 0.987021 2 1 1 0 -0.077512 -0.811657 -0.811657 1.545802 2 1 0 1 -0.312938 -1.882678 -1.882678 3.452417 2 0 2 0 -8.627622 -5.528015 -5.528015 2.428409 2 0 1 1 -0.486379 -2.933630 -2.933630 5.380881 2 0 0 2 -7.215014 -14.042440 -14.042440 20.869866 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.295557 -0.487063 -0.948145 -0.020953 -0.033792 0.049452 2 N 0.257154 0.378913 0.983835 0.004414 0.007342 -0.038719 3 H -0.000018 -0.000179 -2.949658 0.016538 0.026450 -0.010733 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.883623 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 86.7 Time prior to 1st pass: 86.7 #quartets = 3.070D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.3008817266 -1.16D+02 1.25D-01 2.00D+00 87.0 d= 0,ls=0.0,diis 2 -92.8364451030 -5.36D-01 2.90D-02 2.35D-01 87.1 d= 0,ls=0.0,diis 3 -92.7522989254 8.41D-02 2.30D-02 1.03D+00 87.1 d= 0,ls=0.0,diis 4 -92.8637168202 -1.11D-01 3.16D-03 1.01D-02 87.1 d= 0,ls=0.0,diis 5 -92.8650090310 -1.29D-03 4.24D-04 8.14D-05 87.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8650215054 -1.25D-05 1.21D-04 8.47D-06 87.2 d= 0,ls=0.0,diis 7 -92.8650227299 -1.22D-06 3.35D-05 1.97D-07 87.2 d= 0,ls=0.0,diis 8 -92.8650226337 9.62D-08 2.38D-05 1.11D-06 87.3 d= 0,ls=0.0,diis 9 -92.8650227556 -1.22D-07 3.95D-06 1.63D-08 87.3 Total DFT energy = -92.865022755610 One electron energy = -171.634866023900 Coulomb energy = 67.611019464999 Exchange-Corr. energy = -12.526098406241 Nuclear repulsion energy = 23.684922209533 Numeric. integr. density = 13.999999503346 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428616D+01 MO Center= 1.6D-01, 2.4D-01, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984737 2 N s Vector 2 Occ=2.000000D+00 E=-1.018188D+01 MO Center= -2.1D-01, -3.5D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984666 1 C s Vector 3 Occ=2.000000D+00 E=-9.560844D-01 MO Center= 2.0D-02, 1.5D-02, 4.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530374 2 N s 11 0.194191 2 N s 10 -0.191950 2 N s 2 0.176290 1 C s 14 -0.160263 2 N pz 6 0.159134 1 C s 5 0.155803 1 C pz 1 -0.154444 1 C s Vector 4 Occ=2.000000D+00 E=-5.590902D-01 MO Center= -9.5D-02, -1.6D-01, -9.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.436029 1 C s 15 -0.345994 2 N s 5 -0.296631 1 C pz 19 0.269401 3 H s 20 0.182668 3 H s 9 -0.158032 1 C pz Vector 5 Occ=2.000000D+00 E=-3.888106D-01 MO Center= 1.1D-01, 1.6D-01, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458695 2 N s 13 0.301077 2 N py 6 -0.270130 1 C s 17 0.264762 2 N py 5 -0.207150 1 C pz 12 0.189221 2 N px 16 0.166307 2 N px 8 0.152944 1 C py Vector 6 Occ=2.000000D+00 E=-3.676239D-01 MO Center= -5.3D-03, -2.4D-02, 3.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.328397 2 N px 3 0.298935 1 C px 16 0.297805 2 N px 7 0.266068 1 C px 13 -0.205778 2 N py 4 -0.187317 1 C py 17 -0.186609 2 N py 8 -0.166722 1 C py Vector 7 Occ=2.000000D+00 E=-3.454922D-01 MO Center= -3.8D-02, -7.9D-02, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.414674 2 N pz 18 0.359533 2 N pz 15 0.328509 2 N s 4 -0.282167 1 C py 8 -0.208079 1 C py 6 0.184584 1 C s 3 -0.177550 1 C px Vector 8 Occ=0.000000D+00 E=-6.781793D-02 MO Center= -8.1D-02, -1.4D-01, -4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.691166 1 C s 20 -0.613765 3 H s 17 0.358339 2 N py 13 0.287054 2 N py 8 -0.249512 1 C py 18 -0.225905 2 N pz 16 0.223151 2 N px 4 -0.221430 1 C py 19 -0.208545 3 H s 12 0.178865 2 N px Vector 9 Occ=0.000000D+00 E= 2.918713D-02 MO Center= -6.0D-02, -1.1D-01, -9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.573674 1 C px 16 -0.530323 2 N px 8 -0.359472 1 C py 3 0.335035 1 C px 12 -0.336126 2 N px 17 0.332308 2 N py 4 -0.209938 1 C py 13 0.210621 2 N py Vector 10 Occ=0.000000D+00 E= 1.556823D-01 MO Center= -1.5D-02, -2.8D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.652516 3 H s 6 -1.148585 1 C s 9 0.829457 1 C pz 8 -0.537765 1 C py 18 -0.369759 2 N pz 5 0.343634 1 C pz 7 -0.331870 1 C px 17 0.254129 2 N py 4 -0.193504 1 C py 16 0.156967 2 N px Vector 11 Occ=0.000000D+00 E= 3.433900D-01 MO Center= -2.2D-01, -3.6D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.475933 2 N s 6 -2.042109 1 C s 9 -1.817501 1 C pz 8 -1.035324 1 C py 18 -0.854742 2 N pz 7 -0.659926 1 C px 17 -0.598994 2 N py 16 -0.380594 2 N px 20 -0.285373 3 H s Vector 12 Occ=0.000000D+00 E= 6.974381D-01 MO Center= -2.3D-01, -3.8D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.904661 1 C px 3 0.890177 1 C px 8 0.566874 1 C py 4 -0.557798 1 C py Vector 13 Occ=0.000000D+00 E= 7.361389D-01 MO Center= -3.8D-01, -6.3D-01, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.881071 1 C pz 4 0.839997 1 C py 8 -0.806537 1 C py 20 0.544754 3 H s 3 0.524484 1 C px 7 -0.499969 1 C px 15 -0.314129 2 N s 5 -0.304149 1 C pz 17 0.242429 2 N py 6 0.180506 1 C s Vector 14 Occ=0.000000D+00 E= 8.436315D-01 MO Center= -4.6D-02, -7.9D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.087971 3 H s 6 -0.566123 1 C s 9 0.542644 1 C pz 20 -0.498239 3 H s 5 -0.383613 1 C pz 18 -0.284714 2 N pz 14 -0.254088 2 N pz 17 -0.242928 2 N py 4 -0.232948 1 C py 15 0.198699 2 N s Vector 15 Occ=0.000000D+00 E= 8.787236D-01 MO Center= -1.1D-02, -2.9D-02, -3.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.247608 1 C s 20 -1.084272 3 H s 5 0.994712 1 C pz 18 0.880247 2 N pz 15 -0.658237 2 N s 9 -0.643789 1 C pz 19 0.572664 3 H s 17 0.457004 2 N py 16 0.291779 2 N px 4 0.260190 1 C py Vector 16 Occ=0.000000D+00 E= 1.128597D+00 MO Center= 1.7D-01, 2.5D-01, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.012162 2 N px 12 -0.882667 2 N px 17 -0.634236 2 N py 13 0.553092 2 N py 7 -0.396909 1 C px 8 0.248709 1 C py Vector 17 Occ=0.000000D+00 E= 1.142190D+00 MO Center= 2.5D-01, 3.8D-01, 5.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.756112 2 N py 18 -0.738249 2 N pz 14 0.710616 2 N pz 13 0.689721 2 N py 6 -0.639273 1 C s 16 -0.478331 2 N px 9 -0.455725 1 C pz 12 0.436560 2 N px 15 0.359347 2 N s 5 0.299303 1 C pz center of mass -------------- x = -0.01762091 y = -0.05676200 z = -0.06496055 moments of inertia (a.u.) ------------------ 36.586881090534 -5.148978366195 -7.995622844186 -5.148978366195 31.767824111585 -12.480404854098 -7.995622844186 -12.480404854098 11.370248446081 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028781 0.104813 0.104813 -0.238407 1 0 1 0 -0.036951 0.365218 0.365218 -0.767387 1 0 0 1 -0.914957 0.713461 0.713461 -2.341878 2 2 0 0 -8.689410 -5.165627 -5.165627 1.641844 2 1 1 0 -0.157424 -1.372602 -1.372602 2.587779 2 1 0 1 -0.414600 -2.213662 -2.213662 4.012724 2 0 2 0 -8.831461 -6.460990 -6.460990 4.090519 2 0 1 1 -0.649497 -3.469580 -3.469580 6.289662 2 0 0 2 -7.096496 -12.857215 -12.857215 18.617934 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.401690 -0.661539 -0.895339 -0.024725 -0.040213 0.076929 2 N 0.310234 0.457433 0.854247 0.001383 0.002669 -0.047146 3 H 0.000096 -0.000178 -2.949572 0.023343 0.037544 -0.029783 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.865023 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 87.5 Time prior to 1st pass: 87.5 #quartets = 3.071D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.9471025610 -1.16D+02 1.58D-01 2.94D+00 87.6 d= 0,ls=0.0,diis 2 -92.7689991653 -8.22D-01 4.66D-02 6.19D-01 87.6 d= 0,ls=0.0,diis 3 -92.5961697014 1.73D-01 3.40D-02 2.16D+00 87.6 d= 0,ls=0.0,diis 4 -92.8384926669 -2.42D-01 3.29D-03 8.04D-03 87.7 d= 0,ls=0.0,diis 5 -92.8395941185 -1.10D-03 3.46D-04 3.14D-05 87.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8396016591 -7.54D-06 6.25D-05 1.47D-06 87.7 d= 0,ls=0.0,diis 7 -92.8396018967 -2.38D-07 2.92D-05 1.64D-07 87.8 d= 0,ls=0.0,diis 8 -92.8396018795 1.73D-08 1.89D-05 3.46D-07 87.8 d= 0,ls=0.0,diis 9 -92.8396019129 -3.34D-08 6.71D-06 8.66D-08 87.8 Total DFT energy = -92.839601912878 One electron energy = -172.118532749940 Coulomb energy = 67.857042350969 Exchange-Corr. energy = -12.528082988316 Nuclear repulsion energy = 23.949971474409 Numeric. integr. density = 14.000000056547 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428431D+01 MO Center= 1.9D-01, 2.8D-01, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984787 2 N s Vector 2 Occ=2.000000D+00 E=-1.017985D+01 MO Center= -2.5D-01, -4.1D-01, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.718797D-01 MO Center= 2.1D-02, 1.4D-02, 9.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.521127 2 N s 11 0.194517 2 N s 10 -0.192376 2 N s 2 0.177233 1 C s 1 -0.155519 1 C s Vector 4 Occ=2.000000D+00 E=-5.344559D-01 MO Center= -1.0D-01, -1.7D-01, -8.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.434535 1 C s 15 -0.387067 2 N s 5 -0.292949 1 C pz 19 0.256255 3 H s 20 0.202403 3 H s 9 -0.164276 1 C pz Vector 5 Occ=2.000000D+00 E=-3.950978D-01 MO Center= 1.1D-01, 1.6D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.464856 2 N s 6 -0.316549 1 C s 13 0.304778 2 N py 17 0.266435 2 N py 5 -0.198252 1 C pz 12 0.191618 2 N px 16 0.167344 2 N px Vector 6 Occ=2.000000D+00 E=-3.748741D-01 MO Center= -1.2D-03, -2.2D-02, 1.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.331947 2 N px 16 0.300617 2 N px 3 0.297598 1 C px 7 0.255857 1 C px 13 -0.208497 2 N py 17 -0.188818 2 N py 4 -0.186922 1 C py 8 -0.160704 1 C py Vector 7 Occ=2.000000D+00 E=-3.419891D-01 MO Center= -4.0D-02, -8.6D-02, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403345 2 N pz 18 0.360948 2 N pz 15 0.300021 2 N s 4 -0.294653 1 C py 6 0.277974 1 C s 8 -0.187446 1 C py 3 -0.185913 1 C px Vector 8 Occ=0.000000D+00 E=-8.253878D-02 MO Center= -5.9D-02, -1.1D-01, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669524 1 C s 20 -0.647226 3 H s 17 0.306466 2 N py 18 -0.287688 2 N pz 13 0.249804 2 N py 19 -0.230122 3 H s 14 -0.224560 2 N pz 8 -0.197225 1 C py 4 -0.189723 1 C py 16 0.190228 2 N px Vector 9 Occ=0.000000D+00 E= 3.880035D-02 MO Center= -7.7D-02, -1.4D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.587061 1 C px 16 -0.535743 2 N px 8 -0.368734 1 C py 3 0.336340 1 C px 17 0.336501 2 N py 12 -0.333716 2 N px 4 -0.211256 1 C py 13 0.209607 2 N py Vector 10 Occ=0.000000D+00 E= 1.365018D-01 MO Center= -5.0D-02, -8.7D-02, -9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.416762 3 H s 9 0.903161 1 C pz 6 -0.836572 1 C s 8 -0.463878 1 C py 18 -0.394104 2 N pz 5 0.378335 1 C pz 7 -0.284256 1 C px 17 0.251900 2 N py 4 -0.186560 1 C py 14 -0.168489 2 N pz Vector 11 Occ=0.000000D+00 E= 3.499532D-01 MO Center= -3.1D-01, -5.0D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.534876 2 N s 6 2.314288 1 C s 9 1.457306 1 C pz 8 1.324799 1 C py 7 0.843574 1 C px 18 0.738868 2 N pz 17 0.679492 2 N py 16 0.432603 2 N px 20 -0.158984 3 H s Vector 12 Occ=0.000000D+00 E= 6.970865D-01 MO Center= -2.7D-01, -4.5D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.900528 1 C px 3 0.888195 1 C px 8 0.565623 1 C py 4 -0.557876 1 C py Vector 13 Occ=0.000000D+00 E= 7.422853D-01 MO Center= -4.3D-01, -7.0D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.959913 1 C pz 4 0.779550 1 C py 8 -0.761275 1 C py 20 0.658799 3 H s 5 -0.488563 1 C pz 3 0.485792 1 C px 7 -0.470605 1 C px 17 0.226186 2 N py 15 -0.212566 2 N s 2 -0.193425 1 C s Vector 14 Occ=0.000000D+00 E= 8.472233D-01 MO Center= 3.5D-02, 5.1D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.217332 3 H s 19 -1.052857 3 H s 6 -0.849041 1 C s 5 -0.565289 1 C pz 18 -0.455496 2 N pz 15 0.387605 2 N s 9 0.324320 1 C pz 17 -0.319322 2 N py 4 -0.260451 1 C py 16 -0.204150 2 N px Vector 15 Occ=0.000000D+00 E= 8.872970D-01 MO Center= -1.3D-02, -3.7D-02, -3.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.369300 1 C s 15 -0.924470 2 N s 18 0.793636 2 N pz 5 0.778964 1 C pz 17 0.712166 2 N py 19 -0.661665 3 H s 9 -0.518308 1 C pz 16 0.453557 2 N px 4 0.390261 1 C py 8 0.323755 1 C py Vector 16 Occ=0.000000D+00 E= 1.129075D+00 MO Center= 2.0D-01, 2.9D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.020344 2 N px 12 -0.881677 2 N px 17 -0.640879 2 N py 13 0.553783 2 N py 7 -0.415100 1 C px 8 0.260725 1 C py Vector 17 Occ=0.000000D+00 E= 1.134572D+00 MO Center= 1.3D-01, 1.8D-01, 4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.214180 2 N pz 14 -0.968956 2 N pz 2 0.452128 1 C s 8 0.373720 1 C py 20 0.273184 3 H s 19 -0.254143 3 H s 7 0.234138 1 C px 15 -0.230727 2 N s center of mass -------------- x = -0.02006795 y = -0.06804254 z = -0.10700040 moments of inertia (a.u.) ------------------ 33.892470866323 -7.181117776613 -7.985513479552 -7.181117776613 27.188428832116 -12.430437723474 -7.985513479552 -12.430437723474 15.850642970172 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027699 0.121897 0.121897 -0.271494 1 0 1 0 -0.033288 0.443285 0.443285 -0.919858 1 0 0 1 -0.863090 1.023138 1.023138 -2.909365 2 2 0 0 -8.804422 -5.548152 -5.548152 2.291882 2 1 1 0 -0.287173 -1.947935 -1.947935 3.608696 2 1 0 1 -0.500487 -2.260786 -2.260786 4.021085 2 0 2 0 -9.065568 -7.383161 -7.383161 5.700753 2 0 1 1 -0.786515 -3.549874 -3.549874 6.313233 2 0 0 2 -6.863400 -11.320342 -11.320342 15.777283 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.473858 -0.781918 -0.793877 0.000510 -0.000958 0.141370 2 N 0.367352 0.538832 0.686204 -0.028537 -0.044219 -0.097046 3 H 0.000195 -0.000174 -2.949527 0.028027 0.045177 -0.044324 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.839602 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 88.0 Time prior to 1st pass: 88.0 #quartets = 3.072D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.6456985825 -1.16D+02 1.70D-01 3.59D+00 88.1 d= 0,ls=0.0,diis 2 -92.6313517370 -9.86D-01 7.05D-02 1.57D+00 88.2 d= 0,ls=0.0,diis 3 -92.4098248003 2.22D-01 4.50D-02 3.47D+00 88.2 d= 0,ls=0.0,diis 4 -92.8132875488 -4.03D-01 3.64D-03 4.41D-03 88.2 d= 0,ls=0.0,diis 5 -92.8140318626 -7.44D-04 5.47D-04 1.02D-04 88.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8140500146 -1.82D-05 6.23D-05 2.58D-06 88.3 d= 0,ls=0.0,diis 7 -92.8140503654 -3.51D-07 3.96D-05 2.46D-07 88.4 d= 0,ls=0.0,diis 8 -92.8140503757 -1.02D-08 1.81D-05 2.74D-07 88.4 d= 0,ls=0.0,diis 9 -92.8140504086 -3.29D-08 5.37D-06 4.79D-08 88.4 Total DFT energy = -92.814050408565 One electron energy = -172.079250766122 Coulomb energy = 67.826257545081 Exchange-Corr. energy = -12.515402813559 Nuclear repulsion energy = 23.954345626034 Numeric. integr. density = 13.999999545116 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428803D+01 MO Center= 2.3D-01, 3.3D-01, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984808 2 N s Vector 2 Occ=2.000000D+00 E=-1.018095D+01 MO Center= -2.8D-01, -4.7D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984682 1 C s Vector 3 Occ=2.000000D+00 E=-9.826694D-01 MO Center= 2.6D-02, 1.7D-02, -2.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.520721 2 N s 11 0.193909 2 N s 10 -0.192597 2 N s 2 0.176248 1 C s 4 0.162275 1 C py 1 -0.154488 1 C s Vector 4 Occ=2.000000D+00 E=-5.137029D-01 MO Center= -9.5D-02, -1.6D-01, -7.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.417042 2 N s 6 0.412760 1 C s 5 -0.286518 1 C pz 19 0.243254 3 H s 20 0.222750 3 H s 9 -0.172098 1 C pz Vector 5 Occ=2.000000D+00 E=-4.029018D-01 MO Center= 1.4D-01, 2.0D-01, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.501315 2 N s 6 -0.362839 1 C s 13 0.302726 2 N py 17 0.257799 2 N py 5 -0.189866 1 C pz 12 0.190603 2 N px 16 0.162007 2 N px Vector 6 Occ=2.000000D+00 E=-3.791489D-01 MO Center= 8.5D-03, -1.1D-02, 1.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.335603 2 N px 16 0.306779 2 N px 3 0.293659 1 C px 7 0.247162 1 C px 13 -0.211514 2 N py 17 -0.193348 2 N py 4 -0.185079 1 C py 8 -0.155774 1 C py Vector 7 Occ=2.000000D+00 E=-3.367388D-01 MO Center= -8.0D-02, -1.5D-01, 7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.392118 1 C s 14 0.364881 2 N pz 18 0.343840 2 N pz 4 -0.312263 1 C py 15 0.226679 2 N s 3 -0.197548 1 C px 8 -0.172982 1 C py Vector 8 Occ=0.000000D+00 E=-9.625498D-02 MO Center= -2.9D-02, -6.0D-02, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.679055 3 H s 6 -0.614364 1 C s 18 0.344776 2 N pz 14 0.277903 2 N pz 19 0.249539 3 H s 17 -0.246934 2 N py 13 -0.204357 2 N py 4 0.157762 1 C py 8 0.153784 1 C py 16 -0.152258 2 N px Vector 9 Occ=0.000000D+00 E= 4.158721D-02 MO Center= -9.2D-02, -1.7D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.589810 1 C px 16 -0.531396 2 N px 8 -0.371728 1 C py 3 0.341039 1 C px 17 0.334912 2 N py 12 -0.330952 2 N px 4 -0.214940 1 C py 13 0.208582 2 N py Vector 10 Occ=0.000000D+00 E= 1.064746D-01 MO Center= -9.0D-02, -1.6D-01, -7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.143846 3 H s 9 0.902750 1 C pz 6 -0.585755 1 C s 18 -0.425640 2 N pz 5 0.407608 1 C pz 8 -0.368116 1 C py 7 -0.223175 1 C px 17 0.207547 2 N py 14 -0.194248 2 N pz 4 -0.165906 1 C py Vector 11 Occ=0.000000D+00 E= 3.612191D-01 MO Center= -3.6D-01, -5.9D-01, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.554107 2 N s 6 2.442018 1 C s 8 1.559487 1 C py 9 1.098407 1 C pz 7 0.993609 1 C px 17 0.774437 2 N py 18 0.597636 2 N pz 16 0.493934 2 N px 20 -0.423765 3 H s Vector 12 Occ=0.000000D+00 E= 6.981461D-01 MO Center= -3.1D-01, -5.0D-01, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.897962 1 C px 3 0.885994 1 C px 8 0.565940 1 C py 4 -0.558397 1 C py Vector 13 Occ=0.000000D+00 E= 7.426752D-01 MO Center= -4.0D-01, -6.6D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.057709 1 C pz 20 0.860625 3 H s 5 -0.680381 1 C pz 8 -0.651829 1 C py 4 0.648190 1 C py 3 0.401867 1 C px 7 -0.400470 1 C px 19 -0.288379 3 H s 17 0.180877 2 N py 2 -0.177481 1 C s Vector 14 Occ=0.000000D+00 E= 8.390275D-01 MO Center= -4.4D-02, -8.0D-02, -8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118906 1 C s 20 -1.048104 3 H s 19 0.849922 3 H s 4 0.555073 1 C py 17 0.532720 2 N py 5 0.523866 1 C pz 15 -0.521235 2 N s 18 0.432615 2 N pz 3 0.354958 1 C px 16 0.339978 2 N px Vector 15 Occ=0.000000D+00 E= 8.949572D-01 MO Center= 3.6D-02, 4.2D-02, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.193582 1 C s 15 -1.050258 2 N s 19 -0.874007 3 H s 17 0.788762 2 N py 18 0.696492 2 N pz 5 0.632162 1 C pz 16 0.503929 2 N px 8 0.460739 1 C py 9 -0.381574 1 C pz 20 0.378283 3 H s Vector 16 Occ=0.000000D+00 E= 1.118086D+00 MO Center= 1.9D-01, 2.7D-01, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.169122 2 N pz 14 -0.975481 2 N pz 8 0.339230 1 C py 17 -0.294531 2 N py 9 -0.292335 1 C pz 13 0.280184 2 N py 7 0.210940 1 C px 2 0.209739 1 C s 16 -0.174193 2 N px 12 0.167044 2 N px Vector 17 Occ=0.000000D+00 E= 1.125719D+00 MO Center= 2.3D-01, 3.3D-01, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.022490 2 N px 12 -0.879869 2 N px 17 -0.644424 2 N py 13 0.554537 2 N py 7 -0.423829 1 C px 8 0.267118 1 C py center of mass -------------- x = -0.01760571 y = -0.07202967 z = -0.14856066 moments of inertia (a.u.) ------------------ 31.996722213472 -9.374840938912 -7.318087471192 -9.374840938912 23.278009256501 -11.342970087610 -7.318087471192 -11.342970087610 20.678843887422 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018121 0.110081 0.110081 -0.238283 1 0 1 0 -0.016195 0.478818 0.478818 -0.973830 1 0 0 1 -0.809228 1.330568 1.330568 -3.470364 2 2 0 0 -8.981211 -5.987576 -5.987576 2.993941 2 1 1 0 -0.451887 -2.578014 -2.578014 4.704141 2 1 0 1 -0.529114 -2.111363 -2.111363 3.693612 2 0 2 0 -9.393998 -8.406433 -8.406433 7.418867 2 0 1 1 -0.834532 -3.325150 -3.325150 5.815767 2 0 0 2 -6.593264 -9.927814 -9.927814 13.262365 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.536323 -0.886840 -0.678513 0.022003 0.032586 0.149892 2 N 0.425624 0.621054 0.507173 -0.049942 -0.077701 -0.099290 3 H 0.000290 -0.000169 -2.949493 0.027939 0.045115 -0.050601 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.814050 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 88.6 Time prior to 1st pass: 88.6 #quartets = 3.072D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.3539116979 -1.15D+02 1.97D-01 4.88D+00 89.4 d= 0,ls=0.0,diis 2 -92.3194770041 -9.66D-01 9.65D-02 3.77D+00 89.4 d= 0,ls=0.0,diis 3 -92.2934990126 2.60D-02 5.28D-02 4.28D+00 89.4 d= 0,ls=0.0,diis 4 -92.7871293537 -4.94D-01 1.01D-02 1.38D-02 89.5 d= 0,ls=0.0,diis 5 -92.7895765930 -2.45D-03 3.93D-03 8.34D-03 89.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7911348456 -1.56D-03 3.95D-04 6.97D-05 89.5 d= 0,ls=0.0,diis 7 -92.7911453501 -1.05D-05 7.46D-05 6.94D-07 89.6 d= 0,ls=0.0,diis 8 -92.7911453414 8.69D-09 3.95D-05 1.39D-06 89.6 d= 0,ls=0.0,diis 9 -92.7911454638 -1.22D-07 1.44D-05 2.89D-07 89.6 d= 0,ls=0.0,diis 10 -92.7911454963 -3.25D-08 3.41D-06 3.91D-09 89.6 Total DFT energy = -92.791145496273 One electron energy = -171.831005577961 Coulomb energy = 67.686303302558 Exchange-Corr. energy = -12.498689045970 Nuclear repulsion energy = 23.852245825099 Numeric. integr. density = 13.999999555259 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429363D+01 MO Center= 2.5D-01, 3.6D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984785 2 N s Vector 2 Occ=2.000000D+00 E=-1.018281D+01 MO Center= -3.1D-01, -5.2D-01, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984671 1 C s Vector 3 Occ=2.000000D+00 E=-9.912077D-01 MO Center= 2.6D-02, 1.4D-02, -5.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.526451 2 N s 10 -0.192997 2 N s 11 0.192998 2 N s 4 0.176239 1 C py 2 0.174279 1 C s 1 -0.152531 1 C s 13 -0.152349 2 N py Vector 4 Occ=2.000000D+00 E=-4.949382D-01 MO Center= -7.7D-02, -1.4D-01, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.415261 2 N s 6 -0.363957 1 C s 5 0.279615 1 C pz 20 -0.246266 3 H s 19 -0.231499 3 H s 14 0.188987 2 N pz 9 0.181251 1 C pz Vector 5 Occ=2.000000D+00 E=-4.125807D-01 MO Center= 1.7D-01, 2.4D-01, 4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.549724 2 N s 6 -0.408625 1 C s 13 0.297487 2 N py 17 0.241445 2 N py 12 0.187410 2 N px 5 -0.165759 1 C pz 2 -0.156639 1 C s 16 0.151643 2 N px Vector 6 Occ=2.000000D+00 E=-3.821605D-01 MO Center= 1.6D-02, -2.9D-03, -1.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.339396 2 N px 16 0.314307 2 N px 3 0.288785 1 C px 7 0.238978 1 C px 13 -0.214486 2 N py 17 -0.198631 2 N py 4 -0.182502 1 C py 8 -0.151026 1 C py Vector 7 Occ=2.000000D+00 E=-3.304013D-01 MO Center= -1.5D-01, -2.6D-01, -7.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.504786 1 C s 4 -0.326611 1 C py 14 0.306575 2 N pz 18 0.305539 2 N pz 3 -0.206836 1 C px 13 0.184650 2 N py 17 0.162649 2 N py 8 -0.158563 1 C py Vector 8 Occ=0.000000D+00 E=-1.075442D-01 MO Center= 8.1D-04, -1.3D-02, -7.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.726427 3 H s 6 -0.539061 1 C s 18 0.380310 2 N pz 14 0.310658 2 N pz 19 0.269913 3 H s 17 -0.182049 2 N py 13 -0.153341 2 N py Vector 9 Occ=0.000000D+00 E= 4.200119D-02 MO Center= -1.1D-01, -2.0D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.588503 1 C px 16 -0.523498 2 N px 8 -0.371913 1 C py 3 0.347328 1 C px 17 0.330832 2 N py 12 -0.327909 2 N px 4 -0.219499 1 C py 13 0.207227 2 N py Vector 10 Occ=0.000000D+00 E= 7.316667D-02 MO Center= -1.3D-01, -2.3D-01, -4.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.859936 1 C pz 20 0.848718 3 H s 18 -0.465293 2 N pz 5 0.432718 1 C pz 6 -0.384044 1 C s 8 -0.278319 1 C py 14 -0.234159 2 N pz 7 -0.166065 1 C px Vector 11 Occ=0.000000D+00 E= 3.749402D-01 MO Center= -4.0D-01, -6.5D-01, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.557117 2 N s 6 2.473631 1 C s 8 1.728869 1 C py 7 1.101317 1 C px 17 0.864573 2 N py 9 0.764495 1 C pz 16 0.551192 2 N px 20 -0.529847 3 H s 18 0.421287 2 N pz Vector 12 Occ=0.000000D+00 E= 7.001548D-01 MO Center= -3.4D-01, -5.6D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.896482 1 C px 3 0.883856 1 C px 8 0.566545 1 C py 4 -0.558566 1 C py Vector 13 Occ=0.000000D+00 E= 7.346405D-01 MO Center= -3.3D-01, -5.5D-01, -2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.099630 1 C pz 20 1.003362 3 H s 5 -0.785289 1 C pz 4 0.484023 1 C py 8 -0.482237 1 C py 19 -0.464683 3 H s 3 0.296915 1 C px 7 -0.292196 1 C px 17 0.158866 2 N py Vector 14 Occ=0.000000D+00 E= 8.461947D-01 MO Center= -1.2D-01, -2.1D-01, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.373754 1 C s 17 0.792521 2 N py 4 0.777413 1 C py 15 -0.764331 2 N s 20 -0.735529 3 H s 19 0.523575 3 H s 16 0.505504 2 N px 3 0.496560 1 C px 5 0.460717 1 C pz 18 0.407790 2 N pz Vector 15 Occ=0.000000D+00 E= 8.790622D-01 MO Center= -2.8D-02, -5.6D-02, -8.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.033185 3 H s 15 0.944127 2 N s 6 -0.758060 1 C s 20 -0.677504 3 H s 17 -0.645585 2 N py 8 -0.553327 1 C py 5 -0.548852 1 C pz 18 -0.547234 2 N pz 9 0.418005 1 C pz 16 -0.414238 2 N px Vector 16 Occ=0.000000D+00 E= 1.105105D+00 MO Center= 2.5D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.069343 2 N pz 14 -0.950756 2 N pz 17 -0.467753 2 N py 9 -0.417300 1 C pz 13 0.358375 2 N py 16 -0.283388 2 N px 12 0.215620 2 N px 8 0.209207 1 C py 2 -0.158471 1 C s Vector 17 Occ=0.000000D+00 E= 1.120922D+00 MO Center= 2.5D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.022576 2 N px 12 -0.878051 2 N px 17 -0.646232 2 N py 13 0.554897 2 N py 7 -0.429138 1 C px 8 0.271200 1 C py center of mass -------------- x = -0.02193899 y = -0.08569411 z = -0.17104982 moments of inertia (a.u.) ------------------ 30.693922957151 -11.344377339798 -5.843198753547 -11.344377339798 20.141852836899 -9.012807895200 -5.843198753547 -9.012807895200 25.024052372136 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.001219 0.147802 0.147802 -0.296823 1 0 1 0 0.012068 0.585261 0.585261 -1.158454 1 0 0 1 -0.774315 1.499751 1.499751 -3.773818 2 2 0 0 -9.179184 -6.401674 -6.401674 3.624163 2 1 1 0 -0.631104 -3.164100 -3.164100 5.697096 2 1 0 1 -0.478651 -1.725069 -1.725069 2.971488 2 0 2 0 -9.760390 -9.376448 -9.376448 8.992505 2 0 1 1 -0.760170 -2.732210 -2.732210 4.704251 2 0 0 2 -6.305391 -8.734481 -8.734481 11.163571 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.592630 -0.982273 -0.528654 0.041878 0.063913 0.130187 2 N 0.465511 0.676477 0.335369 -0.065037 -0.101549 -0.075367 3 H 0.000378 -0.000159 -2.949477 0.023159 0.037637 -0.054820 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.791145 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 89.8 Time prior to 1st pass: 89.8 #quartets = 3.073D+03 #integrals = 2.279D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.0178442916 -1.14D+02 2.62D-01 6.09D+00 89.9 d= 0,ls=0.0,diis 2 -90.8368496437 1.81D-01 1.56D-01 1.32D+01 90.0 d= 0,ls=0.0,diis 3 -92.3542716066 -1.52D+00 5.09D-02 3.71D+00 90.0 d= 0,ls=0.0,diis 4 -92.7639799097 -4.10D-01 2.04D-02 4.82D-02 90.1 d= 0,ls=0.0,diis 5 -92.7706571234 -6.68D-03 9.01D-03 4.12D-02 90.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7787453490 -8.09D-03 9.75D-04 9.82D-04 90.1 d= 0,ls=0.0,diis 7 -92.7788663357 -1.21D-04 7.67D-04 7.41D-05 90.2 d= 0,ls=0.0,diis 8 -92.7788215813 4.48D-05 5.34D-04 4.86D-04 90.2 d= 0,ls=0.0,diis 9 -92.7788751310 -5.35D-05 3.24D-05 5.89D-07 90.3 d= 0,ls=0.0,diis 10 -92.7788752157 -8.47D-08 1.56D-05 4.79D-08 90.3 d= 0,ls=0.0,diis 11 -92.7788752257 -1.00D-08 4.16D-06 3.07D-09 90.3 Total DFT energy = -92.778875225726 One electron energy = -170.978393941795 Coulomb energy = 67.234160825871 Exchange-Corr. energy = -12.468195710202 Nuclear repulsion energy = 23.433553600400 Numeric. integr. density = 14.000000094244 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430377D+01 MO Center= 2.6D-01, 3.8D-01, 8.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984723 2 N s Vector 2 Occ=2.000000D+00 E=-1.018801D+01 MO Center= -3.4D-01, -5.7D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984676 1 C s Vector 3 Occ=2.000000D+00 E=-9.914849D-01 MO Center= 2.6D-02, 1.1D-02, -7.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537155 2 N s 10 -0.192982 2 N s 11 0.191670 2 N s 4 0.180723 1 C py 2 0.170433 1 C s 13 -0.159696 2 N py Vector 4 Occ=2.000000D+00 E=-4.786352D-01 MO Center= -5.0D-02, -1.0D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.386317 2 N s 6 -0.297873 1 C s 20 -0.269833 3 H s 5 0.267508 1 C pz 14 0.232361 2 N pz 19 -0.223296 3 H s 18 0.197716 2 N pz 9 0.187340 1 C pz Vector 5 Occ=2.000000D+00 E=-4.259993D-01 MO Center= 1.9D-01, 2.7D-01, -3.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593294 2 N s 6 -0.453178 1 C s 13 0.287090 2 N py 17 0.218993 2 N py 12 0.180928 2 N px 2 -0.167210 1 C s Vector 6 Occ=2.000000D+00 E=-3.806218D-01 MO Center= 2.4D-02, 6.5D-03, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.342913 2 N px 16 0.324971 2 N px 3 0.281124 1 C px 7 0.233794 1 C px 13 -0.217298 2 N py 17 -0.205929 2 N py 4 -0.178144 1 C py Vector 7 Occ=2.000000D+00 E=-3.229951D-01 MO Center= -2.2D-01, -3.8D-01, -3.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.596079 1 C s 4 -0.334104 1 C py 18 0.245784 2 N pz 14 0.232383 2 N pz 13 0.224224 2 N py 3 -0.211666 1 C px 17 0.212586 2 N py Vector 8 Occ=0.000000D+00 E=-1.148021D-01 MO Center= 2.6D-02, 2.8D-02, -9.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.771599 3 H s 6 -0.436644 1 C s 18 0.400594 2 N pz 14 0.325755 2 N pz 19 0.286907 3 H s Vector 9 Occ=0.000000D+00 E= 3.424449D-02 MO Center= -1.3D-01, -2.3D-01, -9.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.575949 1 C px 16 -0.505293 2 N px 8 -0.364969 1 C py 3 0.356423 1 C px 12 -0.324173 2 N px 17 0.320196 2 N py 4 -0.225859 1 C py 13 0.205423 2 N py Vector 10 Occ=0.000000D+00 E= 3.914958D-02 MO Center= -1.7D-01, -2.9D-01, -2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.801706 1 C pz 20 0.568278 3 H s 18 -0.491019 2 N pz 5 0.450994 1 C pz 14 -0.275440 2 N pz 6 -0.234701 1 C s 8 -0.190742 1 C py Vector 11 Occ=0.000000D+00 E= 3.853251D-01 MO Center= -4.2D-01, -6.8D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.471911 2 N s 6 2.383263 1 C s 8 1.802700 1 C py 7 1.147982 1 C px 17 0.939926 2 N py 16 0.598494 2 N px 20 -0.522455 3 H s 9 0.435776 1 C pz 18 0.222369 2 N pz Vector 12 Occ=0.000000D+00 E= 7.039549D-01 MO Center= -3.7D-01, -6.1D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.897743 1 C px 3 0.882353 1 C px 8 0.568885 1 C py 4 -0.559132 1 C py Vector 13 Occ=0.000000D+00 E= 7.258270D-01 MO Center= -2.7D-01, -4.6D-01, -3.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.071296 1 C pz 20 1.050173 3 H s 5 -0.802503 1 C pz 19 -0.565055 3 H s 4 0.381898 1 C py 8 -0.343357 1 C py 3 0.231613 1 C px 7 -0.203711 1 C px 17 0.192837 2 N py 15 -0.168666 2 N s Vector 14 Occ=0.000000D+00 E= 8.253069D-01 MO Center= -1.1D-01, -2.1D-01, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194255 1 C s 15 -0.988057 2 N s 17 0.909775 2 N py 4 0.705519 1 C py 5 0.661480 1 C pz 16 0.582307 2 N px 9 -0.558724 1 C pz 3 0.455639 1 C px 18 0.447840 2 N pz 19 -0.358688 3 H s Vector 15 Occ=0.000000D+00 E= 8.731156D-01 MO Center= -2.1D-01, -3.5D-01, -9.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.035534 3 H s 20 -0.952347 3 H s 4 0.517636 1 C py 6 0.488095 1 C s 8 -0.475854 1 C py 3 0.325228 1 C px 7 -0.298154 1 C px 2 -0.266494 1 C s 9 0.261614 1 C pz 18 -0.227250 2 N pz Vector 16 Occ=0.000000D+00 E= 1.094473D+00 MO Center= 2.4D-01, 3.5D-01, 1.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.977831 2 N pz 14 0.901819 2 N pz 2 0.532452 1 C s 17 0.520998 2 N py 9 0.403965 1 C pz 13 -0.333905 2 N py 16 0.317489 2 N px 6 -0.265085 1 C s 12 -0.199915 2 N px Vector 17 Occ=0.000000D+00 E= 1.112573D+00 MO Center= 2.6D-01, 3.8D-01, 8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.015305 2 N px 12 -0.876094 2 N px 17 -0.643382 2 N py 13 0.555166 2 N py 7 -0.421281 1 C px 8 0.266959 1 C py center of mass -------------- x = -0.02967003 y = -0.10419720 z = -0.18400343 moments of inertia (a.u.) ------------------ 30.563546688040 -13.224692631382 -3.814883262923 -13.224692631382 18.242540926407 -5.819698452331 -3.814883262923 -5.819698452331 29.180318107829 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.017237 0.209238 0.209238 -0.401239 1 0 1 0 0.042627 0.725516 0.725516 -1.408405 1 0 0 1 -0.755103 1.596698 1.596698 -3.948499 2 2 0 0 -9.399759 -6.813049 -6.813049 4.226339 2 1 1 0 -0.803002 -3.728277 -3.728277 6.653552 2 1 0 1 -0.343254 -1.161811 -1.161811 1.980367 2 0 2 0 -10.145637 -10.333403 -10.333403 10.521168 2 0 1 1 -0.553133 -1.860974 -1.860974 3.168815 2 0 0 2 -6.066941 -7.873121 -7.873121 9.679302 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.645858 -1.072961 -0.361547 0.036911 0.056602 0.080596 2 N 0.496206 0.718501 0.167179 -0.050869 -0.079825 -0.022046 3 H 0.000464 -0.000147 -2.949468 0.013958 0.023222 -0.058549 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 9 energy= -92.778875 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 90.7 Time prior to 1st pass: 90.7 #quartets = 3.072D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.3202369171 -1.14D+02 3.53D-01 8.66D+00 90.8 d= 0,ls=0.0,diis 2 -89.1924824959 1.13D+00 1.96D-01 1.61D+01 90.8 d= 0,ls=0.0,diis 3 -91.9656651673 -2.77D+00 5.81D-02 6.61D+00 90.8 d= 0,ls=0.0,diis 4 -92.6359510113 -6.70D-01 3.17D-02 9.89D-01 90.9 d= 0,ls=0.0,diis 5 -92.7259067097 -9.00D-02 2.10D-02 3.36D-01 90.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7664580352 -4.06D-02 5.37D-03 6.29D-02 91.0 d= 0,ls=0.0,diis 7 -92.7739489484 -7.49D-03 3.07D-03 1.40D-03 91.0 d= 0,ls=0.0,diis 8 -92.7732429960 7.06D-04 2.20D-03 8.00D-03 91.0 d= 0,ls=0.0,diis 9 -92.7741317808 -8.89D-04 2.21D-04 9.54D-06 91.1 d= 0,ls=0.0,diis 10 -92.7741340380 -2.26D-06 4.33D-05 1.12D-06 91.1 d= 0,ls=0.0,diis 11 -92.7741342310 -1.93D-07 1.34D-05 4.76D-08 91.2 d= 0,ls=0.0,diis 12 -92.7741342386 -7.58D-09 1.77D-06 5.33D-10 91.2 Total DFT energy = -92.774134238553 One electron energy = -170.497327733339 Coulomb energy = 66.981663192261 Exchange-Corr. energy = -12.454312588480 Nuclear repulsion energy = 23.195842891006 Numeric. integr. density = 14.000000540279 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430907D+01 MO Center= 2.7D-01, 3.8D-01, -3.4D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984686 2 N s Vector 2 Occ=2.000000D+00 E=-1.019071D+01 MO Center= -3.6D-01, -6.0D-01, -9.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984652 1 C s Vector 3 Occ=2.000000D+00 E=-9.918391D-01 MO Center= 2.3D-02, 2.6D-03, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547171 2 N s 10 -0.193437 2 N s 11 0.190439 2 N s 4 0.180772 1 C py 2 0.167526 1 C s 13 -0.163305 2 N py Vector 4 Occ=2.000000D+00 E=-4.678650D-01 MO Center= -1.3D-02, -4.3D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.308368 3 H s 14 -0.283881 2 N pz 5 -0.261847 1 C pz 18 -0.260775 2 N pz 19 0.227142 3 H s 15 -0.194984 2 N s 9 -0.185149 1 C pz Vector 5 Occ=2.000000D+00 E=-4.374044D-01 MO Center= 1.8D-01, 2.6D-01, -6.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.681837 2 N s 6 -0.522749 1 C s 13 0.268139 2 N py 17 0.192144 2 N py 2 -0.179903 1 C s 12 0.169927 2 N px 1 0.150937 1 C s Vector 6 Occ=2.000000D+00 E=-3.795787D-01 MO Center= 2.8D-02, 8.7D-03, -3.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.345127 2 N px 16 0.332663 2 N px 3 0.275771 1 C px 7 0.229204 1 C px 13 -0.219355 2 N py 17 -0.211434 2 N py 4 -0.175275 1 C py Vector 7 Occ=2.000000D+00 E=-3.170385D-01 MO Center= -2.8D-01, -4.8D-01, 1.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.656174 1 C s 4 -0.335158 1 C py 13 0.250219 2 N py 17 0.247493 2 N py 3 -0.212297 1 C px 18 0.171373 2 N pz 12 0.161214 2 N px 16 0.159745 2 N px 14 0.152876 2 N pz Vector 8 Occ=0.000000D+00 E=-1.147207D-01 MO Center= 2.1D-02, 2.2D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.821316 3 H s 18 0.384943 2 N pz 6 -0.334235 1 C s 14 0.307469 2 N pz 19 0.299629 3 H s 15 -0.202619 2 N s 9 0.196508 1 C pz 5 0.162985 1 C pz Vector 9 Occ=0.000000D+00 E= 1.798363D-02 MO Center= -1.8D-01, -3.1D-01, -5.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.748550 1 C pz 18 -0.533266 2 N pz 5 0.449229 1 C pz 14 -0.322123 2 N pz 20 0.286043 3 H s Vector 10 Occ=0.000000D+00 E= 3.008919D-02 MO Center= -1.4D-01, -2.6D-01, -6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.568269 1 C px 16 -0.493636 2 N px 3 0.362784 1 C px 8 -0.361180 1 C py 12 -0.320637 2 N px 17 0.313745 2 N py 4 -0.230578 1 C py 13 0.203790 2 N py Vector 11 Occ=0.000000D+00 E= 3.925858D-01 MO Center= -4.2D-01, -6.9D-01, -9.5D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.411758 2 N s 6 2.298051 1 C s 8 1.824541 1 C py 7 1.161443 1 C px 17 0.977632 2 N py 16 0.621606 2 N px 20 -0.452361 3 H s 13 0.163787 2 N py Vector 12 Occ=0.000000D+00 E= 7.072353D-01 MO Center= -3.9D-01, -6.4D-01, -9.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.897894 1 C px 3 0.880683 1 C px 8 0.570683 1 C py 4 -0.559744 1 C py Vector 13 Occ=0.000000D+00 E= 7.204124D-01 MO Center= -2.3D-01, -3.8D-01, -4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.066987 3 H s 9 0.992869 1 C pz 5 -0.774481 1 C pz 19 -0.633725 3 H s 4 0.347693 1 C py 8 -0.261903 1 C py 17 0.262528 2 N py 15 -0.231473 2 N s 3 0.209944 1 C px 16 0.168072 2 N px Vector 14 Occ=0.000000D+00 E= 7.897485D-01 MO Center= -2.0D-01, -3.5D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.812217 1 C s 15 -0.780593 2 N s 9 -0.723641 1 C pz 17 0.722874 2 N py 5 0.696541 1 C pz 4 0.602536 1 C py 19 -0.515333 3 H s 16 0.463920 2 N px 3 0.392890 1 C px 18 0.313934 2 N pz Vector 15 Occ=0.000000D+00 E= 8.817381D-01 MO Center= -2.3D-01, -3.8D-01, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.895228 3 H s 19 0.887286 3 H s 6 0.728874 1 C s 4 0.677269 1 C py 3 0.427846 1 C px 8 -0.378641 1 C py 17 0.354787 2 N py 18 -0.291098 2 N pz 7 -0.237783 1 C px 16 0.221345 2 N px Vector 16 Occ=0.000000D+00 E= 1.092453D+00 MO Center= 1.6D-01, 2.2D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.878308 2 N pz 2 0.844402 1 C s 14 0.801852 2 N pz 17 0.533591 2 N py 6 -0.445074 1 C s 9 0.333809 1 C pz 16 0.326617 2 N px 13 -0.305185 2 N py 12 -0.182537 2 N px Vector 17 Occ=0.000000D+00 E= 1.107135D+00 MO Center= 2.7D-01, 3.8D-01, -3.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.010181 2 N px 12 -0.874762 2 N px 17 -0.642050 2 N py 13 0.555980 2 N py 7 -0.417276 1 C px 8 0.265212 1 C py center of mass -------------- x = -0.04069382 y = -0.12680721 z = -0.19354616 moments of inertia (a.u.) ------------------ 30.576130443283 -14.279652330306 -1.218552520882 -14.279652330306 17.241113085890 -1.734457384676 -1.218552520882 -1.734457384676 31.521464290068 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.023507 0.286808 0.286808 -0.550110 1 0 1 0 0.054167 0.883975 0.883975 -1.713782 1 0 0 1 -0.765963 1.655571 1.655571 -4.077106 2 2 0 0 -9.541300 -7.054942 -7.054942 4.568585 2 1 1 0 -0.929352 -4.069153 -4.069153 7.208954 2 1 0 1 -0.136601 -0.425753 -0.425753 0.714904 2 0 2 0 -10.410303 -10.920390 -10.920390 11.430476 2 0 1 1 -0.232863 -0.715896 -0.715896 1.198928 2 0 0 2 -5.858044 -7.376757 -7.376757 8.895469 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.681032 -1.134584 -0.180697 0.038363 0.059442 0.040895 2 N 0.505082 0.727696 -0.006209 -0.041727 -0.066153 0.022350 3 H 0.000511 -0.000156 -2.949456 0.003364 0.006711 -0.063245 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.774134 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 91.4 Time prior to 1st pass: 91.4 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7532287390 -1.16D+02 2.03D-02 9.46D-02 91.6 d= 0,ls=0.0,diis 2 -92.7781400883 -2.49D-02 5.49D-03 3.89D-03 91.7 d= 0,ls=0.0,diis 3 -92.7772584934 8.82D-04 3.19D-03 1.54D-02 91.7 d= 0,ls=0.0,diis 4 -92.7789639767 -1.71D-03 5.71D-04 7.17D-05 91.7 d= 0,ls=0.0,diis 5 -92.7789765509 -1.26D-05 1.58D-04 5.82D-06 91.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7789777768 -1.23D-06 5.75D-05 1.55D-06 91.8 d= 0,ls=0.0,diis 7 -92.7789780624 -2.86D-07 9.20D-06 1.20D-08 91.8 Total DFT energy = -92.778978062365 One electron energy = -170.120603154033 Coulomb energy = 66.791086341158 Exchange-Corr. energy = -12.446922909964 Nuclear repulsion energy = 22.997461660474 Numeric. integr. density = 13.999999850313 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431081D+01 MO Center= 2.6D-01, 3.8D-01, -9.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984679 2 N s Vector 2 Occ=2.000000D+00 E=-1.019334D+01 MO Center= -3.7D-01, -6.2D-01, 5.7D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984627 1 C s Vector 3 Occ=2.000000D+00 E=-9.880722D-01 MO Center= 1.6D-02, -9.6D-03, -1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557492 2 N s 10 -0.194124 2 N s 11 0.189170 2 N s 4 0.175501 1 C py 2 0.164937 1 C s 13 -0.162173 2 N py Vector 4 Occ=2.000000D+00 E=-4.729473D-01 MO Center= 8.2D-02, 1.0D-01, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.307712 3 H s 14 0.300300 2 N pz 18 0.279107 2 N pz 19 -0.212037 3 H s 5 0.192025 1 C pz 6 0.191852 1 C s 15 -0.182370 2 N s Vector 5 Occ=2.000000D+00 E=-4.357735D-01 MO Center= 1.0D-01, 1.2D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.671546 2 N s 6 -0.494267 1 C s 13 0.219017 2 N py 17 0.161695 2 N py 2 -0.152965 1 C s Vector 6 Occ=2.000000D+00 E=-3.767282D-01 MO Center= 2.6D-02, 3.8D-03, -5.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.345749 2 N px 16 0.338831 2 N px 3 0.271737 1 C px 7 0.226522 1 C px 13 -0.220504 2 N py 17 -0.216092 2 N py 4 -0.173303 1 C py Vector 7 Occ=2.000000D+00 E=-3.128304D-01 MO Center= -3.1D-01, -5.3D-01, 7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.687115 1 C s 4 -0.327489 1 C py 17 0.266533 2 N py 13 0.262639 2 N py 3 -0.207219 1 C px 16 0.171455 2 N px 12 0.168687 2 N px Vector 8 Occ=0.000000D+00 E=-1.088403D-01 MO Center= -2.2D-02, -4.5D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.847139 3 H s 18 0.331274 2 N pz 19 0.301945 3 H s 15 -0.291004 2 N s 9 0.278342 1 C pz 14 0.255110 2 N pz 6 -0.237584 1 C s 5 0.236229 1 C pz Vector 9 Occ=0.000000D+00 E= 9.433232D-03 MO Center= -1.6D-01, -2.8D-01, 9.2D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.683957 1 C pz 18 -0.582815 2 N pz 5 0.417376 1 C pz 14 -0.365413 2 N pz Vector 10 Occ=0.000000D+00 E= 2.605388D-02 MO Center= -1.6D-01, -2.8D-01, -2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.560752 1 C px 16 -0.484504 2 N px 3 0.367513 1 C px 8 -0.357624 1 C py 12 -0.317095 2 N px 17 0.308996 2 N py 4 -0.234384 1 C py 13 0.202230 2 N py Vector 11 Occ=0.000000D+00 E= 3.950482D-01 MO Center= -4.1D-01, -6.8D-01, 5.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.341739 2 N s 6 2.202017 1 C s 8 1.786295 1 C py 7 1.136423 1 C px 17 0.980112 2 N py 16 0.622164 2 N px 20 -0.354166 3 H s 18 -0.188714 2 N pz 9 -0.181643 1 C pz 13 0.169513 2 N py Vector 12 Occ=0.000000D+00 E= 7.104550D-01 MO Center= -4.0D-01, -6.6D-01, 1.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.898316 1 C px 3 0.879200 1 C px 8 0.572908 1 C py 4 -0.560717 1 C py Vector 13 Occ=0.000000D+00 E= 7.199412D-01 MO Center= -1.8D-01, -3.1D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.071981 3 H s 9 0.882814 1 C pz 5 -0.722884 1 C pz 19 -0.690295 3 H s 4 0.361200 1 C py 17 0.328377 2 N py 15 -0.267053 2 N s 8 -0.246409 1 C py 3 0.219212 1 C px 16 0.210739 2 N px Vector 14 Occ=0.000000D+00 E= 7.600939D-01 MO Center= -3.0D-01, -5.0D-01, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.834374 1 C pz 5 -0.735221 1 C pz 4 -0.567620 1 C py 15 0.530584 2 N s 17 -0.525329 2 N py 6 -0.517404 1 C s 19 0.483212 3 H s 3 -0.373341 1 C px 16 -0.338166 2 N px 20 -0.299761 3 H s Vector 15 Occ=0.000000D+00 E= 8.835743D-01 MO Center= -1.9D-01, -3.3D-01, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.874158 3 H s 19 0.816748 3 H s 6 0.717687 1 C s 4 0.705899 1 C py 3 0.446687 1 C px 18 -0.421502 2 N pz 17 0.379592 2 N py 8 -0.309545 1 C py 14 0.242627 2 N pz 16 0.235588 2 N px Vector 16 Occ=0.000000D+00 E= 1.095061D+00 MO Center= 4.3D-02, 3.3D-02, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.091476 1 C s 18 -0.764868 2 N pz 14 0.669052 2 N pz 6 -0.621875 1 C s 17 0.519927 2 N py 16 0.319793 2 N px 13 -0.281640 2 N py 9 0.230933 1 C pz 12 -0.169301 2 N px Vector 17 Occ=0.000000D+00 E= 1.103353D+00 MO Center= 2.6D-01, 3.7D-01, -9.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.003969 2 N px 12 -0.874094 2 N px 17 -0.640290 2 N py 13 0.557461 2 N py 7 -0.410940 1 C px 8 0.262080 1 C py center of mass -------------- x = -0.05435180 y = -0.15270276 z = -0.20036021 moments of inertia (a.u.) ------------------ 31.108782742338 -14.594161799937 1.667154074016 -14.594161799937 17.439094758700 2.811317928473 1.667154074016 2.811317928473 32.233354731745 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014811 0.374678 0.374678 -0.734545 1 0 1 0 0.042465 1.052983 1.052983 -2.063500 1 0 0 1 -0.795814 1.686519 1.686519 -4.168853 2 2 0 0 -9.600983 -7.140709 -7.140709 4.680435 2 1 1 0 -0.979003 -4.193816 -4.193816 7.408630 2 1 0 1 0.110209 0.398673 0.398673 -0.687137 2 0 2 0 -10.520821 -11.155364 -11.155364 11.789907 2 0 1 1 0.152265 0.572126 0.572126 -0.991986 2 0 0 2 -5.748929 -7.342619 -7.342619 8.936309 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.701764 -1.172955 0.011146 0.032304 0.050461 0.007924 2 N 0.496502 0.710630 -0.183756 -0.025671 -0.041725 0.060919 3 H 0.000528 -0.000182 -2.949441 -0.006633 -0.008736 -0.068843 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.778978 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 92.0 Time prior to 1st pass: 92.0 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7685309745 -1.15D+02 1.88D-02 8.65D-02 92.3 d= 0,ls=0.0,diis 2 -92.7908838819 -2.24D-02 4.89D-03 2.96D-03 92.3 d= 0,ls=0.0,diis 3 -92.7905729452 3.11D-04 2.71D-03 8.53D-03 92.4 d= 0,ls=0.0,diis 4 -92.7915379675 -9.65D-04 6.49D-04 4.07D-04 92.4 d= 0,ls=0.0,diis 5 -92.7915825541 -4.46D-05 2.10D-04 2.01D-05 92.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7915857460 -3.19D-06 5.50D-05 1.07D-06 92.5 d= 0,ls=0.0,diis 7 -92.7915860011 -2.55D-07 8.98D-06 9.08D-09 92.5 Total DFT energy = -92.791586001126 One electron energy = -169.215043988214 Coulomb energy = 66.332830931358 Exchange-Corr. energy = -12.425672290785 Nuclear repulsion energy = 22.516299346515 Numeric. integr. density = 13.999999531446 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431315D+01 MO Center= 2.6D-01, 3.6D-01, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984673 2 N s Vector 2 Occ=2.000000D+00 E=-1.020158D+01 MO Center= -3.8D-01, -6.3D-01, 1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984647 1 C s Vector 3 Occ=2.000000D+00 E=-9.722988D-01 MO Center= 1.2D-02, -1.8D-02, -1.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569376 2 N s 10 -0.194762 2 N s 11 0.187714 2 N s 4 0.162066 1 C py 2 0.160874 1 C s 13 -0.153423 2 N py Vector 4 Occ=2.000000D+00 E=-4.893067D-01 MO Center= 1.1D-01, 1.5D-01, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.334617 2 N s 6 0.329249 1 C s 14 0.293460 2 N pz 20 -0.274568 3 H s 18 0.260605 2 N pz 19 -0.197335 3 H s 13 -0.154038 2 N py Vector 5 Occ=2.000000D+00 E=-4.249172D-01 MO Center= 4.6D-02, 3.7D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579963 2 N s 6 -0.426634 1 C s 13 0.192927 2 N py 14 0.171957 2 N pz 18 0.163564 2 N pz 17 0.158302 2 N py 5 0.156953 1 C pz Vector 6 Occ=2.000000D+00 E=-3.681142D-01 MO Center= 2.3D-02, -2.8D-03, -7.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.344770 2 N px 16 0.346155 2 N px 3 0.266859 1 C px 7 0.228573 1 C px 13 -0.220745 2 N py 17 -0.221632 2 N py 4 -0.170861 1 C py Vector 7 Occ=2.000000D+00 E=-3.111651D-01 MO Center= -3.1D-01, -5.3D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680710 1 C s 4 -0.307696 1 C py 17 0.278666 2 N py 13 0.269022 2 N py 3 -0.194258 1 C px 16 0.178918 2 N px 12 0.172471 2 N px 5 0.166800 1 C pz Vector 8 Occ=0.000000D+00 E=-9.988518D-02 MO Center= -9.4D-02, -1.6D-01, -9.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.813501 3 H s 9 0.370872 1 C pz 15 -0.363049 2 N s 5 0.307081 1 C pz 19 0.287440 3 H s 18 0.244720 2 N pz 14 0.175877 2 N pz 6 -0.157633 1 C s Vector 9 Occ=0.000000D+00 E= 8.095946D-03 MO Center= -1.1D-01, -2.1D-01, -1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.620262 2 N pz 9 0.584986 1 C pz 14 -0.393910 2 N pz 5 0.352650 1 C pz 20 -0.345566 3 H s 15 0.208397 2 N s 17 -0.163959 2 N py Vector 10 Occ=0.000000D+00 E= 1.406768D-02 MO Center= -1.7D-01, -3.0D-01, 1.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.544211 1 C px 16 -0.468616 2 N px 3 0.372682 1 C px 8 -0.348441 1 C py 12 -0.313190 2 N px 17 0.300040 2 N py 4 -0.238617 1 C py 13 0.200526 2 N py Vector 11 Occ=0.000000D+00 E= 3.856755D-01 MO Center= -3.7D-01, -6.3D-01, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.166109 2 N s 6 2.016183 1 C s 8 1.642588 1 C py 7 1.044162 1 C px 17 0.946141 2 N py 16 0.599547 2 N px 9 -0.457164 1 C pz 18 -0.378387 2 N pz 20 -0.250936 3 H s 13 0.179825 2 N py Vector 12 Occ=0.000000D+00 E= 7.136995D-01 MO Center= -4.0D-01, -6.8D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.900264 1 C px 3 0.878468 1 C px 8 0.576411 1 C py 4 -0.562456 1 C py Vector 13 Occ=0.000000D+00 E= 7.262455D-01 MO Center= -1.8D-01, -3.1D-01, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.029758 3 H s 9 0.724106 1 C pz 19 -0.720353 3 H s 5 -0.619472 1 C pz 4 0.480025 1 C py 8 -0.367913 1 C py 17 0.349739 2 N py 3 0.297134 1 C px 16 0.224851 2 N px 7 -0.223628 1 C px Vector 14 Occ=0.000000D+00 E= 7.375769D-01 MO Center= -3.8D-01, -6.4D-01, -1.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.922096 1 C pz 5 -0.812227 1 C pz 4 -0.541243 1 C py 3 -0.359929 1 C px 8 0.322994 1 C py 19 0.311050 3 H s 17 -0.282049 2 N py 6 -0.225017 1 C s 7 0.222002 1 C px 15 0.210848 2 N s Vector 15 Occ=0.000000D+00 E= 8.640230D-01 MO Center= -1.4D-01, -2.5D-01, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.907000 3 H s 19 0.832344 3 H s 4 0.640084 1 C py 18 -0.483038 2 N pz 6 0.441571 1 C s 3 0.405207 1 C px 8 -0.314409 1 C py 5 -0.280218 1 C pz 13 0.269183 2 N py 14 0.256449 2 N pz Vector 16 Occ=0.000000D+00 E= 1.098419D+00 MO Center= 2.6D-01, 3.6D-01, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.990149 2 N px 12 -0.873907 2 N px 17 -0.633961 2 N py 13 0.559536 2 N py 7 -0.390737 1 C px 8 0.250176 1 C py Vector 17 Occ=0.000000D+00 E= 1.100205D+00 MO Center= -1.2D-01, -2.3D-01, -5.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.312296 1 C s 6 -0.985442 1 C s 18 -0.628770 2 N pz 14 0.537752 2 N pz 17 0.317834 2 N py 19 -0.201717 3 H s 20 0.200050 3 H s 16 0.193134 2 N px 9 0.182497 1 C pz 13 -0.159058 2 N py center of mass -------------- x = -0.06730583 y = -0.17697822 z = -0.19961676 moments of inertia (a.u.) ------------------ 33.020759457220 -14.632016556657 4.570975985199 -14.632016556657 19.270490266220 7.396020587449 4.570975985199 7.396020587449 32.336418535722 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009635 0.449912 0.449912 -0.909459 1 0 1 0 0.005960 1.198639 1.198639 -2.391317 1 0 0 1 -0.816015 1.671271 1.671271 -4.158556 2 2 0 0 -9.613821 -7.160590 -7.160590 4.707360 2 1 1 0 -0.934621 -4.205496 -4.205496 7.476371 2 1 0 1 0.347385 1.225991 1.225991 -2.104597 2 0 2 0 -10.494331 -11.219143 -11.219143 11.943956 2 0 1 1 0.523426 1.871837 1.871837 -3.220248 2 0 0 2 -5.836927 -7.839591 -7.839591 9.842256 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.715554 -1.200016 0.211105 0.000400 0.000653 -0.001090 2 N 0.483329 0.686995 -0.353677 0.013739 0.019530 0.074882 3 H 0.000562 -0.000186 -2.949450 -0.014139 -0.020183 -0.073792 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.791586 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 92.7 Time prior to 1st pass: 92.7 #quartets = 3.037D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7828010762 -1.15D+02 1.75D-02 7.68D-02 93.3 d= 0,ls=0.0,diis 2 -92.8021573462 -1.94D-02 4.16D-03 2.78D-03 93.3 d= 0,ls=0.0,diis 3 -92.8022989804 -1.42D-04 2.46D-03 3.70D-03 93.3 d= 0,ls=0.0,diis 4 -92.8026500935 -3.51D-04 9.71D-04 1.48D-03 93.4 d= 0,ls=0.0,diis 5 -92.8028102727 -1.60D-04 2.21D-04 2.72D-05 93.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8028142083 -3.94D-06 5.04D-05 8.15D-07 93.5 d= 0,ls=0.0,diis 7 -92.8028144195 -2.11D-07 7.54D-06 7.37D-09 93.5 Total DFT energy = -92.802814419476 One electron energy = -167.966970369192 Coulomb energy = 65.702686378149 Exchange-Corr. energy = -12.396746456589 Nuclear repulsion energy = 21.858216028156 Numeric. integr. density = 14.000000032722 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431533D+01 MO Center= 2.5D-01, 3.5D-01, -2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984654 2 N s Vector 2 Occ=2.000000D+00 E=-1.021379D+01 MO Center= -3.8D-01, -6.4D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984704 1 C s Vector 3 Occ=2.000000D+00 E=-9.478249D-01 MO Center= 9.9D-03, -2.3D-02, -1.8D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.581952 2 N s 10 -0.195985 2 N s 11 0.186837 2 N s 2 0.155092 1 C s Vector 4 Occ=2.000000D+00 E=-5.099725D-01 MO Center= 1.0D-01, 1.3D-01, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.387391 1 C s 15 -0.369265 2 N s 14 0.294120 2 N pz 18 0.247312 2 N pz 20 -0.245015 3 H s 19 -0.195535 3 H s 2 0.160230 1 C s Vector 5 Occ=2.000000D+00 E=-4.115299D-01 MO Center= 9.3D-03, -2.2D-02, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.515372 2 N s 6 -0.403420 1 C s 14 0.199217 2 N pz 18 0.192632 2 N pz 13 0.185339 2 N py 20 -0.172003 3 H s 17 0.166565 2 N py Vector 6 Occ=2.000000D+00 E=-3.556370D-01 MO Center= 1.9D-02, -1.1D-02, -9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.354187 2 N px 12 0.343094 2 N px 3 0.261663 1 C px 7 0.233483 1 C px 17 -0.227776 2 N py 13 -0.220643 2 N py 4 -0.168274 1 C py 8 -0.150152 1 C py Vector 7 Occ=2.000000D+00 E=-3.113703D-01 MO Center= -2.8D-01, -4.8D-01, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.647376 1 C s 17 0.288939 2 N py 4 -0.272833 1 C py 13 0.273249 2 N py 5 0.228829 1 C pz 16 0.185510 2 N px 12 0.175172 2 N px 3 -0.171476 1 C px Vector 8 Occ=0.000000D+00 E=-9.390532D-02 MO Center= -1.7D-01, -2.9D-01, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.697433 3 H s 9 0.441688 1 C pz 15 -0.389753 2 N s 5 0.353178 1 C pz 19 0.254756 3 H s 4 0.170158 1 C py 8 0.170948 1 C py Vector 9 Occ=0.000000D+00 E=-3.044480D-03 MO Center= -1.7D-01, -3.1D-01, 5.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.523328 1 C px 16 -0.448854 2 N px 3 0.377506 1 C px 8 -0.336550 1 C py 12 -0.308790 2 N px 17 0.288656 2 N py 4 -0.242773 1 C py 13 0.198582 2 N py Vector 10 Occ=0.000000D+00 E= 1.725660D-02 MO Center= -5.2D-02, -1.1D-01, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.663474 3 H s 18 0.637064 2 N pz 9 -0.459090 1 C pz 14 0.396953 2 N pz 15 -0.377407 2 N s 5 -0.265458 1 C pz 17 0.220115 2 N py 16 0.152640 2 N px Vector 11 Occ=0.000000D+00 E= 3.635556D-01 MO Center= -3.2D-01, -5.4D-01, 2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.898768 2 N s 6 1.763307 1 C s 8 1.416628 1 C py 7 0.899529 1 C px 17 0.868340 2 N py 9 -0.660857 1 C pz 16 0.548993 2 N px 18 -0.542145 2 N pz 13 0.193006 2 N py 20 -0.184524 3 H s Vector 12 Occ=0.000000D+00 E= 7.161918D-01 MO Center= -4.1D-01, -6.8D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.900993 1 C px 3 0.878005 1 C px 8 0.579425 1 C py 4 -0.564642 1 C py Vector 13 Occ=0.000000D+00 E= 7.221476D-01 MO Center= -3.8D-01, -6.3D-01, -5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.727897 1 C py 8 -0.663190 1 C py 9 -0.535492 1 C pz 5 0.513859 1 C pz 3 0.477049 1 C px 7 -0.435813 1 C px 19 -0.421556 3 H s 20 0.371603 3 H s 17 0.202323 2 N py Vector 14 Occ=0.000000D+00 E= 7.357017D-01 MO Center= -3.2D-01, -5.5D-01, 7.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.012890 1 C pz 5 -0.910487 1 C pz 20 0.702835 3 H s 19 -0.426713 3 H s 4 0.361206 1 C py 8 -0.349190 1 C py 3 0.216448 1 C px 7 -0.206939 1 C px 17 0.169788 2 N py Vector 15 Occ=0.000000D+00 E= 8.325056D-01 MO Center= -5.9D-02, -1.1D-01, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.052282 3 H s 19 -0.955855 3 H s 4 -0.468696 1 C py 18 0.408942 2 N pz 13 -0.330235 2 N py 3 -0.297813 1 C px 8 0.296894 1 C py 15 -0.295444 2 N s 14 -0.239411 2 N pz 12 -0.216539 2 N px Vector 16 Occ=0.000000D+00 E= 1.093214D+00 MO Center= 2.5D-01, 3.5D-01, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.971597 2 N px 12 -0.873873 2 N px 17 -0.624831 2 N py 13 0.561985 2 N py 7 -0.363332 1 C px 8 0.233657 1 C py Vector 17 Occ=0.000000D+00 E= 1.106806D+00 MO Center= -2.7D-01, -4.7D-01, 5.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.564404 1 C s 2 1.451243 1 C s 20 0.418736 3 H s 19 -0.345585 3 H s 15 0.313353 2 N s 14 0.307036 2 N pz 18 -0.286385 2 N pz 9 0.282201 1 C pz 17 -0.189868 2 N py center of mass -------------- x = -0.07937995 y = -0.19922859 z = -0.18942644 moments of inertia (a.u.) ------------------ 36.220707920743 -14.322925849817 7.393697444039 -14.322925849817 22.710205365919 11.865750997407 7.393697444039 11.865750997407 31.675240351495 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.043337 0.514566 0.514566 -1.072470 1 0 1 0 -0.045076 1.323340 1.323340 -2.691757 1 0 0 1 -0.824613 1.598046 1.598046 -4.020704 2 2 0 0 -9.581562 -7.103758 -7.103758 4.625954 2 1 1 0 -0.807339 -4.090960 -4.090960 7.374581 2 1 0 1 0.535873 2.015089 2.015089 -3.494305 2 0 2 0 -10.343347 -11.087591 -11.087591 11.831836 2 0 1 1 0.819229 3.120833 3.120833 -5.422437 2 0 0 2 -6.084185 -8.849005 -8.849005 11.613825 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.720667 -1.212938 0.421208 -0.036632 -0.057539 0.021324 2 N 0.464417 0.655147 -0.514066 0.054883 0.083850 0.055126 3 H 0.000615 -0.000162 -2.949489 -0.018251 -0.026311 -0.076450 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.802814 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 93.7 Time prior to 1st pass: 93.7 #quartets = 3.002D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7969331187 -1.14D+02 1.60D-02 5.61D-02 94.2 d= 0,ls=0.0,diis 2 -92.8120534891 -1.51D-02 3.66D-03 1.97D-03 94.2 d= 0,ls=0.0,diis 3 -92.8118068357 2.47D-04 2.33D-03 5.95D-03 94.3 d= 0,ls=0.0,diis 4 -92.8124747868 -6.68D-04 6.96D-04 5.70D-04 94.3 d= 0,ls=0.0,diis 5 -92.8125398853 -6.51D-05 1.39D-04 9.85D-06 94.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8125413997 -1.51D-06 3.86D-05 5.71D-07 94.3 d= 0,ls=0.0,diis 7 -92.8125415296 -1.30D-07 8.16D-06 9.46D-09 94.4 Total DFT energy = -92.812541529649 One electron energy = -167.359838859574 Coulomb energy = 65.402616088300 Exchange-Corr. energy = -12.387298902891 Nuclear repulsion energy = 21.531980144517 Numeric. integr. density = 14.000000738910 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431413D+01 MO Center= 2.3D-01, 3.2D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984641 2 N s Vector 2 Occ=2.000000D+00 E=-1.022001D+01 MO Center= -3.7D-01, -6.2D-01, 3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984735 1 C s Vector 3 Occ=2.000000D+00 E=-9.307323D-01 MO Center= 8.5D-03, -2.4D-02, -2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.592266 2 N s 10 -0.198036 2 N s 11 0.187735 2 N s 2 0.150564 1 C s Vector 4 Occ=2.000000D+00 E=-5.321373D-01 MO Center= 8.4D-02, 1.0D-01, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.390581 1 C s 15 -0.351088 2 N s 14 0.306124 2 N pz 18 0.246765 2 N pz 20 -0.223688 3 H s 19 -0.204082 3 H s 2 0.164567 1 C s Vector 5 Occ=2.000000D+00 E=-3.990365D-01 MO Center= -1.6D-02, -6.3D-02, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.482411 2 N s 6 -0.410629 1 C s 14 0.202003 2 N pz 18 0.195451 2 N pz 13 0.193323 2 N py 17 0.183611 2 N py 20 -0.166422 3 H s Vector 6 Occ=2.000000D+00 E=-3.473364D-01 MO Center= 1.8D-02, -1.3D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.360609 2 N px 12 0.342760 2 N px 3 0.257410 1 C px 7 0.233925 1 C px 17 -0.233049 2 N py 13 -0.221514 2 N py 4 -0.166355 1 C py 8 -0.151178 1 C py Vector 7 Occ=2.000000D+00 E=-3.116259D-01 MO Center= -2.4D-01, -4.2D-01, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.627099 1 C s 17 0.293216 2 N py 5 0.283022 1 C pz 13 0.271447 2 N py 4 -0.226609 1 C py 16 0.188669 2 N px 9 0.183330 1 C pz 12 0.174392 2 N px Vector 8 Occ=0.000000D+00 E=-9.038501D-02 MO Center= -2.0D-01, -3.4D-01, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.587258 3 H s 9 0.443654 1 C pz 15 -0.396589 2 N s 5 0.343495 1 C pz 8 0.236756 1 C py 4 0.230285 1 C py 19 0.225684 3 H s 7 0.160852 1 C px 3 0.154899 1 C px Vector 9 Occ=0.000000D+00 E=-1.228797D-02 MO Center= -1.7D-01, -3.1D-01, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.513323 1 C px 16 -0.437096 2 N px 3 0.380203 1 C px 8 -0.331743 1 C py 12 -0.303874 2 N px 17 0.282481 2 N py 4 -0.245713 1 C py 13 0.196383 2 N py Vector 10 Occ=0.000000D+00 E= 3.770382D-02 MO Center= -3.5D-02, -7.5D-02, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.881163 3 H s 18 0.629844 2 N pz 15 -0.539914 2 N s 9 -0.384726 1 C pz 14 0.373406 2 N pz 17 0.261915 2 N py 5 -0.210196 1 C pz 16 0.180403 2 N px Vector 11 Occ=0.000000D+00 E= 3.495937D-01 MO Center= -2.7D-01, -4.7D-01, 2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.722462 2 N s 6 1.619665 1 C s 8 1.241459 1 C py 9 -0.826750 1 C pz 7 0.787695 1 C px 17 0.777136 2 N py 18 -0.688437 2 N pz 16 0.490065 2 N px 14 -0.228324 2 N pz 20 -0.195584 3 H s Vector 12 Occ=0.000000D+00 E= 7.178000D-01 MO Center= -3.9D-01, -6.5D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.668550 1 C py 8 -0.669829 1 C py 5 0.639557 1 C pz 9 -0.637685 1 C pz 3 0.443368 1 C px 7 -0.444162 1 C px 19 -0.316026 3 H s 20 0.225224 3 H s 18 0.150894 2 N pz Vector 13 Occ=0.000000D+00 E= 7.186272D-01 MO Center= -3.9D-01, -6.6D-01, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.899625 1 C px 3 0.877178 1 C px 8 0.581396 1 C py 4 -0.566890 1 C py Vector 14 Occ=0.000000D+00 E= 7.374154D-01 MO Center= -3.8D-01, -6.4D-01, 3.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.921359 1 C pz 5 0.859555 1 C pz 4 -0.561684 1 C py 8 0.560605 1 C py 20 -0.381622 3 H s 3 -0.347800 1 C px 7 0.346010 1 C px 15 -0.256982 2 N s 19 0.209424 3 H s Vector 15 Occ=0.000000D+00 E= 8.232432D-01 MO Center= 6.8D-03, 2.0D-03, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.179393 3 H s 19 -1.069007 3 H s 13 -0.323807 2 N py 15 -0.321297 2 N s 18 0.290504 2 N pz 4 -0.284643 1 C py 14 -0.228398 2 N pz 2 -0.224164 1 C s 12 -0.213304 2 N px 8 0.191684 1 C py Vector 16 Occ=0.000000D+00 E= 1.090361D+00 MO Center= 2.3D-01, 3.2D-01, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.959786 2 N px 12 0.873671 2 N px 17 0.620278 2 N py 13 -0.564625 2 N py 7 0.347547 1 C px 8 -0.224608 1 C py Vector 17 Occ=0.000000D+00 E= 1.110367D+00 MO Center= -2.1D-01, -3.7D-01, 3.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.769709 1 C s 2 -1.346227 1 C s 17 0.563690 2 N py 20 -0.541056 3 H s 15 -0.439727 2 N s 19 0.424378 3 H s 9 -0.402823 1 C pz 16 0.363070 2 N px 13 -0.359362 2 N py 12 -0.233479 2 N px center of mass -------------- x = -0.08372496 y = -0.20669220 z = -0.17220350 moments of inertia (a.u.) ------------------ 39.029438837171 -13.008749667949 9.501933818354 -13.008749667949 26.723379353148 15.208522943992 9.501933818354 15.208522943992 28.784284327909 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.067301 0.531891 0.531891 -1.131083 1 0 1 0 -0.080802 1.355835 1.355835 -2.792471 1 0 0 1 -0.852958 1.467474 1.467474 -3.787906 2 2 0 0 -9.478177 -6.846058 -6.846058 4.213939 2 1 1 0 -0.646686 -3.692186 -3.692186 6.737686 2 1 0 1 0.645774 2.601276 2.601276 -4.556778 2 0 2 0 -10.089335 -10.469165 -10.469165 10.848995 2 0 1 1 0.994058 4.058405 4.058405 -7.122752 2 0 0 2 -6.326898 -10.142333 -10.142333 13.957767 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.694784 -1.173858 0.618904 -0.052845 -0.083114 0.049096 2 N 0.433852 0.607259 -0.650259 0.072203 0.110991 0.026738 3 H 0.000658 -0.000138 -2.949518 -0.019357 -0.027877 -0.075834 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.812542 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 94.6 Time prior to 1st pass: 94.6 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8147564616 -1.15D+02 1.84D-02 6.60D-02 94.7 d= 0,ls=0.0,diis 2 -92.8315500427 -1.68D-02 5.36D-03 6.17D-03 94.8 d= 0,ls=0.0,diis 3 -92.8298967508 1.65D-03 3.96D-03 2.33D-02 94.8 d= 0,ls=0.0,diis 4 -92.8323441383 -2.45D-03 1.06D-03 7.51D-04 94.8 d= 0,ls=0.0,diis 5 -92.8324489605 -1.05D-04 1.91D-04 2.06D-05 94.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8324524452 -3.48D-06 3.39D-05 3.28D-07 94.9 d= 0,ls=0.0,diis 7 -92.8324525228 -7.76D-08 8.87D-06 8.92D-09 95.0 Total DFT energy = -92.832452522843 One electron energy = -168.490113116075 Coulomb energy = 65.989617091929 Exchange-Corr. energy = -12.423971491996 Nuclear repulsion energy = 22.092014993299 Numeric. integr. density = 14.000000317783 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430764D+01 MO Center= 2.0D-01, 2.8D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984667 2 N s Vector 2 Occ=2.000000D+00 E=-1.020766D+01 MO Center= -3.2D-01, -5.5D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984664 1 C s Vector 3 Occ=2.000000D+00 E=-9.372699D-01 MO Center= 3.8D-03, -2.9D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.597330 2 N s 10 -0.200478 2 N s 11 0.190942 2 N s 2 0.152926 1 C s Vector 4 Occ=2.000000D+00 E=-5.565798D-01 MO Center= 9.0D-02, 1.1D-01, -6.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.332740 2 N pz 6 0.328808 1 C s 15 -0.319072 2 N s 18 0.260879 2 N pz 19 -0.221204 3 H s 20 -0.211166 3 H s 2 0.155181 1 C s Vector 5 Occ=2.000000D+00 E=-3.883942D-01 MO Center= 3.6D-03, -3.1D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.453472 2 N s 6 -0.384785 1 C s 13 0.235923 2 N py 17 0.232647 2 N py 14 0.173895 2 N pz 18 0.169872 2 N pz 4 0.161185 1 C py 12 0.156157 2 N px 16 0.153962 2 N px Vector 6 Occ=2.000000D+00 E=-3.522014D-01 MO Center= 2.3D-02, -2.0D-03, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.363962 2 N px 12 0.346258 2 N px 3 0.254041 1 C px 17 -0.236459 2 N py 13 -0.224957 2 N py 7 0.220674 1 C px 4 -0.165046 1 C py Vector 7 Occ=2.000000D+00 E=-3.103376D-01 MO Center= -2.4D-01, -4.3D-01, 4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683369 1 C s 5 0.323024 1 C pz 17 0.270227 2 N py 13 0.244799 2 N py 9 0.191052 1 C pz 4 -0.181018 1 C py 16 0.174352 2 N px 12 0.157694 2 N px Vector 8 Occ=0.000000D+00 E=-7.837719D-02 MO Center= -1.5D-01, -2.7D-01, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.590367 3 H s 15 -0.439386 2 N s 9 0.387783 1 C pz 8 0.283216 1 C py 4 0.276883 1 C py 5 0.277508 1 C pz 19 0.221475 3 H s 7 0.190428 1 C px 3 0.184485 1 C px 17 -0.169122 2 N py Vector 9 Occ=0.000000D+00 E= 8.626871D-04 MO Center= -1.6D-01, -2.8D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.530170 1 C px 16 -0.445321 2 N px 3 0.379713 1 C px 8 -0.344441 1 C py 12 -0.297820 2 N px 17 0.289316 2 N py 4 -0.246692 1 C py 13 0.193488 2 N py Vector 10 Occ=0.000000D+00 E= 6.226337D-02 MO Center= -5.4D-02, -1.0D-01, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.984487 3 H s 15 -0.646578 2 N s 18 0.614704 2 N pz 9 -0.396166 1 C pz 14 0.342623 2 N pz 17 0.302455 2 N py 5 -0.208404 1 C pz 16 0.206688 2 N px 13 0.158179 2 N py Vector 11 Occ=0.000000D+00 E= 3.755755D-01 MO Center= -2.7D-01, -4.7D-01, 3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.870625 2 N s 6 1.792685 1 C s 8 1.223439 1 C py 9 -1.122338 1 C pz 18 -0.868622 2 N pz 7 0.776243 1 C px 17 0.706870 2 N py 16 0.444843 2 N px 20 -0.268429 3 H s 14 -0.246591 2 N pz Vector 12 Occ=0.000000D+00 E= 7.199635D-01 MO Center= -3.4D-01, -5.7D-01, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.822739 1 C pz 9 -0.806682 1 C pz 8 -0.516916 1 C py 4 0.505377 1 C py 7 -0.349203 1 C px 3 0.341972 1 C px 19 -0.304313 3 H s 20 0.183003 3 H s 18 0.178965 2 N pz Vector 13 Occ=0.000000D+00 E= 7.240841D-01 MO Center= -3.4D-01, -5.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.898168 1 C px 3 0.875926 1 C px 8 0.583524 1 C py 4 -0.569073 1 C py Vector 14 Occ=0.000000D+00 E= 7.623401D-01 MO Center= -3.0D-01, -5.2D-01, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.744872 1 C py 5 -0.700536 1 C pz 8 -0.593566 1 C py 9 0.579215 1 C pz 3 0.472318 1 C px 7 -0.376029 1 C px 17 0.257242 2 N py 18 -0.237030 2 N pz 16 0.163197 2 N px 20 0.162233 3 H s Vector 15 Occ=0.000000D+00 E= 8.283133D-01 MO Center= 8.5D-03, 5.6D-03, -1.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.191118 3 H s 19 1.104562 3 H s 9 -0.330113 1 C pz 13 0.286578 2 N py 18 -0.243173 2 N pz 2 0.238311 1 C s 14 0.225518 2 N pz 4 0.218540 1 C py 15 0.203127 2 N s 12 0.189923 2 N px Vector 16 Occ=0.000000D+00 E= 1.091404D+00 MO Center= 2.0D-01, 2.8D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.966897 2 N px 12 -0.873358 2 N px 17 -0.628176 2 N py 13 0.567405 2 N py 7 -0.360686 1 C px 8 0.234331 1 C py Vector 17 Occ=0.000000D+00 E= 1.111368D+00 MO Center= 1.4D-01, 1.8D-01, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.462292 1 C s 17 0.972174 2 N py 2 -0.740625 1 C s 13 -0.709835 2 N py 16 0.625352 2 N px 9 -0.545347 1 C pz 20 -0.533365 3 H s 15 -0.476318 2 N s 12 -0.458277 2 N px 19 0.410862 3 H s center of mass -------------- x = -0.07261177 y = -0.18458232 z = -0.14091533 moments of inertia (a.u.) ------------------ 39.105438195114 -9.950605631938 9.972020182479 -9.950605631938 29.681930894643 15.945640283149 9.972020182479 15.945640283149 22.022381691852 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.060544 0.460178 0.460178 -0.980901 1 0 1 0 -0.068860 1.212437 1.212437 -2.493734 1 0 0 1 -0.953660 1.205778 1.205778 -3.365216 2 2 0 0 -9.264906 -6.242805 -6.242805 3.220704 2 1 1 0 -0.497035 -2.826521 -2.826521 5.156007 2 1 0 1 0.681716 2.765050 2.765050 -4.848385 2 0 2 0 -9.737065 -9.029125 -9.029125 8.321185 2 0 1 1 1.058168 4.339469 4.339469 -7.620770 2 0 0 2 -6.441320 -11.357866 -11.357866 16.274413 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.606906 -1.030773 0.791788 -0.039297 -0.061680 0.046807 2 N 0.379980 0.527288 -0.738059 0.058465 0.089270 0.028251 3 H 0.000680 -0.000116 -2.949529 -0.019169 -0.027590 -0.075058 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.832453 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 95.1 Time prior to 1st pass: 95.1 #quartets = 3.035D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8302289546 -1.15D+02 1.79D-02 6.85D-02 95.5 d= 0,ls=0.0,diis 2 -92.8468846900 -1.67D-02 4.19D-03 3.50D-03 95.6 d= 0,ls=0.0,diis 3 -92.8460430068 8.42D-04 3.07D-03 1.30D-02 95.6 d= 0,ls=0.0,diis 4 -92.8473926455 -1.35D-03 8.70D-04 5.36D-04 95.7 d= 0,ls=0.0,diis 5 -92.8474639782 -7.13D-05 1.47D-04 1.30D-05 95.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8474660633 -2.09D-06 3.14D-05 3.15D-07 95.7 d= 0,ls=0.0,diis 7 -92.8474661300 -6.67D-08 8.23D-06 7.86D-09 95.8 Total DFT energy = -92.847466130008 One electron energy = -169.104164192807 Coulomb energy = 66.309549400223 Exchange-Corr. energy = -12.446853372369 Nuclear repulsion energy = 22.394002034946 Numeric. integr. density = 13.999999485452 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430387D+01 MO Center= 1.7D-01, 2.4D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984647 2 N s Vector 2 Occ=2.000000D+00 E=-1.020057D+01 MO Center= -2.7D-01, -4.6D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984635 1 C s Vector 3 Occ=2.000000D+00 E=-9.361523D-01 MO Center= 2.6D-03, -2.9D-02, -2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601884 2 N s 10 -0.203065 2 N s 11 0.194788 2 N s 2 0.153243 1 C s Vector 4 Occ=2.000000D+00 E=-5.809227D-01 MO Center= 8.3D-02, 1.1D-01, -7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.349223 2 N pz 15 -0.296006 2 N s 6 0.288685 1 C s 18 0.268775 2 N pz 19 -0.232283 3 H s 20 -0.192136 3 H s Vector 5 Occ=2.000000D+00 E=-3.790505D-01 MO Center= 1.4D-02, -1.3D-02, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.403818 2 N s 6 -0.348371 1 C s 17 0.272193 2 N py 13 0.267769 2 N py 16 0.180345 2 N px 4 0.179343 1 C py 12 0.177492 2 N px 14 0.150570 2 N pz Vector 6 Occ=2.000000D+00 E=-3.537018D-01 MO Center= 2.7D-02, 6.6D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.368557 2 N px 12 0.349179 2 N px 3 0.249631 1 C px 17 -0.241092 2 N py 13 -0.228416 2 N py 7 0.210369 1 C px 4 -0.163296 1 C py Vector 7 Occ=2.000000D+00 E=-3.097659D-01 MO Center= -2.2D-01, -3.9D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.720543 1 C s 5 0.348104 1 C pz 17 0.244053 2 N py 13 0.217234 2 N py 9 0.194266 1 C pz 16 0.158133 2 N px Vector 8 Occ=0.000000D+00 E=-6.337990D-02 MO Center= -1.2D-01, -2.1D-01, -2.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.581858 3 H s 15 -0.463258 2 N s 9 0.333948 1 C pz 8 0.329581 1 C py 4 0.313650 1 C py 7 0.220765 1 C px 17 -0.212703 2 N py 19 0.210912 3 H s 3 0.208404 1 C px 5 0.208686 1 C pz Vector 9 Occ=0.000000D+00 E= 7.261397D-03 MO Center= -1.4D-01, -2.5D-01, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.539459 1 C px 16 -0.446702 2 N px 3 0.380024 1 C px 8 -0.352888 1 C py 12 -0.291542 2 N px 17 0.292211 2 N py 4 -0.248593 1 C py 13 0.190713 2 N py Vector 10 Occ=0.000000D+00 E= 7.897586D-02 MO Center= -5.8D-02, -1.0D-01, -9.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.087211 3 H s 15 -0.752357 2 N s 18 0.589763 2 N pz 9 -0.372913 1 C pz 17 0.324677 2 N py 14 0.310315 2 N pz 16 0.221517 2 N px 5 -0.203764 1 C pz 8 -0.180348 1 C py 13 0.168645 2 N py Vector 11 Occ=0.000000D+00 E= 3.886432D-01 MO Center= -2.5D-01, -4.3D-01, 4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.914693 2 N s 6 1.878905 1 C s 9 -1.384814 1 C pz 8 1.105812 1 C py 18 -1.024671 2 N pz 7 0.701934 1 C px 17 0.603253 2 N py 16 0.378759 2 N px 20 -0.352770 3 H s 14 -0.256994 2 N pz Vector 12 Occ=0.000000D+00 E= 7.168555D-01 MO Center= -2.8D-01, -4.8D-01, 2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.854347 1 C pz 9 -0.759742 1 C pz 8 -0.483202 1 C py 4 0.440904 1 C py 19 -0.385696 3 H s 7 -0.327847 1 C px 3 0.301642 1 C px 20 0.297290 3 H s 18 0.231907 2 N pz Vector 13 Occ=0.000000D+00 E= 7.287621D-01 MO Center= -2.9D-01, -4.9D-01, 5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.895652 1 C px 3 0.874413 1 C px 8 0.585892 1 C py 4 -0.571998 1 C py Vector 14 Occ=0.000000D+00 E= 7.722167D-01 MO Center= -2.5D-01, -4.2D-01, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.803311 1 C py 8 -0.619514 1 C py 5 -0.544766 1 C pz 3 0.517055 1 C px 7 -0.401629 1 C px 20 -0.375867 3 H s 18 -0.347012 2 N pz 19 0.285892 3 H s 17 0.267515 2 N py 6 0.250132 1 C s Vector 15 Occ=0.000000D+00 E= 8.430281D-01 MO Center= -1.0D-02, -3.0D-02, -9.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.065461 3 H s 20 -1.050957 3 H s 9 -0.508569 1 C pz 5 0.433254 1 C pz 14 0.279971 2 N pz 2 0.254243 1 C s 6 -0.218370 1 C s 13 0.215915 2 N py 15 0.172024 2 N s 17 -0.168249 2 N py Vector 16 Occ=0.000000D+00 E= 1.090682D+00 MO Center= 1.7D-01, 2.4D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.968276 2 N px 12 -0.872375 2 N px 17 -0.633399 2 N py 13 0.570666 2 N py 7 -0.365857 1 C px 8 0.239326 1 C py Vector 17 Occ=0.000000D+00 E= 1.104719D+00 MO Center= 2.8D-01, 4.0D-01, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.075211 2 N py 13 -0.837618 2 N py 6 0.706554 1 C s 16 0.696829 2 N px 12 -0.544374 2 N px 9 -0.540049 1 C pz 18 -0.421377 2 N pz 15 -0.360725 2 N s 20 -0.354899 3 H s 19 0.285318 3 H s center of mass -------------- x = -0.05906673 y = -0.15874023 z = -0.10730903 moments of inertia (a.u.) ------------------ 40.192284667047 -7.190409125688 9.803718184024 -7.190409125688 33.381434534706 15.669080269013 9.803718184024 15.669080269013 15.914592480534 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.058785 0.369541 0.369541 -0.797868 1 0 1 0 -0.065600 1.039496 1.039496 -2.144592 1 0 0 1 -1.025493 0.942871 0.942871 -2.911236 2 2 0 0 -9.081019 -5.701955 -5.701955 2.322892 2 1 1 0 -0.339755 -2.030684 -2.030684 3.721612 2 1 0 1 0.646643 2.731769 2.731769 -4.816895 2 0 2 0 -9.404630 -7.713001 -7.713001 6.021371 2 0 1 1 1.008229 4.306004 4.306004 -7.603780 2 0 0 2 -6.622399 -12.753774 -12.753774 18.885150 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.513162 -0.878145 0.959011 -0.033009 -0.051740 0.054082 2 N 0.325770 0.446340 -0.816536 0.049888 0.075886 0.015966 3 H 0.000715 -0.000099 -2.949546 -0.016879 -0.024146 -0.070048 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 16 energy= -92.847466 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 96.4 Time prior to 1st pass: 96.4 #quartets = 3.034D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8424648557 -1.16D+02 1.77D-02 7.29D-02 96.6 d= 0,ls=0.0,diis 2 -92.8591345237 -1.67D-02 3.56D-03 3.00D-03 96.6 d= 0,ls=0.0,diis 3 -92.8587695493 3.65D-04 2.64D-03 7.99D-03 96.7 d= 0,ls=0.0,diis 4 -92.8595326215 -7.63D-04 9.24D-04 7.69D-04 96.7 d= 0,ls=0.0,diis 5 -92.8596290436 -9.64D-05 1.42D-04 1.17D-05 96.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8596308243 -1.78D-06 2.90D-05 2.41D-07 96.8 d= 0,ls=0.0,diis 7 -92.8596308773 -5.30D-08 6.72D-06 5.47D-09 96.8 Total DFT energy = -92.859630877303 One electron energy = -169.807312536958 Coulomb energy = 66.673558839072 Exchange-Corr. energy = -12.470587375825 Nuclear repulsion energy = 22.744710196409 Numeric. integr. density = 13.999999485023 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430087D+01 MO Center= 1.4D-01, 1.9D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984620 2 N s Vector 2 Occ=2.000000D+00 E=-1.019203D+01 MO Center= -2.1D-01, -3.7D-01, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984609 1 C s Vector 3 Occ=2.000000D+00 E=-9.368765D-01 MO Center= 5.0D-03, -2.3D-02, -2.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604064 2 N s 10 -0.205412 2 N s 11 0.198892 2 N s 5 -0.161959 1 C pz 2 0.154673 1 C s Vector 4 Occ=2.000000D+00 E=-6.019911D-01 MO Center= 7.5D-02, 9.5D-02, -7.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.361505 2 N pz 15 -0.280970 2 N s 18 0.277130 2 N pz 6 0.249203 1 C s 19 -0.239905 3 H s 20 -0.175913 3 H s Vector 5 Occ=2.000000D+00 E=-3.721370D-01 MO Center= 3.1D-02, 1.5D-02, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.335494 2 N s 17 0.311632 2 N py 13 0.300664 2 N py 6 -0.285401 1 C s 16 0.207416 2 N px 12 0.200191 2 N px 4 0.196552 1 C py 8 0.160004 1 C py Vector 6 Occ=2.000000D+00 E=-3.567117D-01 MO Center= 3.1D-02, 1.6D-02, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.371812 2 N px 12 0.352008 2 N px 3 0.245672 1 C px 17 -0.245432 2 N py 13 -0.232359 2 N py 7 0.199433 1 C px 4 -0.162167 1 C py Vector 7 Occ=2.000000D+00 E=-3.084998D-01 MO Center= -1.9D-01, -3.4D-01, 7.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.763886 1 C s 5 0.357976 1 C pz 15 -0.211353 2 N s 17 0.201823 2 N py 9 0.189006 1 C pz 13 0.177580 2 N py Vector 8 Occ=0.000000D+00 E=-4.439056D-02 MO Center= -7.6D-02, -1.4D-01, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.603798 3 H s 15 -0.486639 2 N s 8 0.366916 1 C py 4 0.333946 1 C py 9 0.271392 1 C pz 17 -0.252476 2 N py 7 0.246097 1 C px 3 0.222316 1 C px 19 0.202207 3 H s 18 0.178556 2 N pz Vector 9 Occ=0.000000D+00 E= 1.557885D-02 MO Center= -1.1D-01, -2.1D-01, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550354 1 C px 16 -0.449942 2 N px 3 0.379393 1 C px 8 -0.363287 1 C py 17 0.297005 2 N py 12 -0.285688 2 N px 4 -0.250436 1 C py 13 0.188582 2 N py Vector 10 Occ=0.000000D+00 E= 8.665527D-02 MO Center= -5.4D-02, -9.4D-02, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.138046 3 H s 15 -0.809252 2 N s 18 0.561699 2 N pz 17 0.333662 2 N py 9 -0.331507 1 C pz 14 0.280404 2 N pz 8 -0.241476 1 C py 16 0.228314 2 N px 5 -0.204888 1 C pz 13 0.175491 2 N py Vector 11 Occ=0.000000D+00 E= 4.008215D-01 MO Center= -2.1D-01, -3.6D-01, 6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.985851 1 C s 15 -1.989365 2 N s 9 -1.646626 1 C pz 18 -1.153918 2 N pz 8 0.944496 1 C py 7 0.599817 1 C px 17 0.484659 2 N py 20 -0.422388 3 H s 16 0.303354 2 N px 14 -0.249962 2 N pz Vector 12 Occ=0.000000D+00 E= 7.099077D-01 MO Center= -2.1D-01, -3.5D-01, 4.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851219 1 C pz 9 -0.633264 1 C pz 19 -0.549723 3 H s 20 0.522112 3 H s 8 -0.421103 1 C py 4 0.357375 1 C py 18 0.323682 2 N pz 7 -0.287061 1 C px 3 0.248123 1 C px 2 -0.182294 1 C s Vector 13 Occ=0.000000D+00 E= 7.332827D-01 MO Center= -2.3D-01, -3.9D-01, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.891817 1 C px 3 0.872154 1 C px 8 0.588686 1 C py 4 -0.575706 1 C py Vector 14 Occ=0.000000D+00 E= 7.649121D-01 MO Center= -1.8D-01, -3.1D-01, 1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.797333 1 C py 8 -0.673435 1 C py 20 -0.619709 3 H s 3 0.522015 1 C px 19 0.497336 3 H s 7 -0.445516 1 C px 18 -0.335401 2 N pz 5 -0.299591 1 C pz 6 0.252996 1 C s 17 0.229736 2 N py Vector 15 Occ=0.000000D+00 E= 8.799857D-01 MO Center= -4.8D-02, -9.9D-02, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.895252 3 H s 20 -0.761875 3 H s 5 0.656611 1 C pz 6 -0.532789 1 C s 9 -0.481591 1 C pz 14 0.333314 2 N pz 2 0.323308 1 C s 17 -0.257743 2 N py 4 -0.244967 1 C py 15 0.232422 2 N s Vector 16 Occ=0.000000D+00 E= 1.090229D+00 MO Center= 1.4D-01, 1.9D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.971070 2 N px 12 -0.870492 2 N px 17 -0.641001 2 N py 13 0.574609 2 N py 7 -0.374518 1 C px 8 0.247218 1 C py Vector 17 Occ=0.000000D+00 E= 1.098364D+00 MO Center= 2.2D-01, 3.1D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020670 2 N py 13 -0.841726 2 N py 16 0.668963 2 N px 12 -0.552799 2 N px 9 -0.480490 1 C pz 18 -0.332811 2 N pz 6 0.317918 1 C s 15 -0.263688 2 N s 2 0.256818 1 C s 20 -0.223891 3 H s center of mass -------------- x = -0.03686313 y = -0.11989166 z = -0.06558930 moments of inertia (a.u.) ------------------ 40.961621717078 -4.558573723798 8.613048333049 -4.558573723798 36.641359974845 13.782385238479 8.613048333049 13.782385238479 10.091133432246 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.053325 0.222273 0.222273 -0.497870 1 0 1 0 -0.056957 0.781421 0.781421 -1.619798 1 0 0 1 -1.095391 0.626176 0.626176 -2.347742 2 2 0 0 -8.915141 -5.188050 -5.188050 1.460959 2 1 1 0 -0.207189 -1.273007 -1.273007 2.338825 2 1 0 1 0.553928 2.414306 2.414306 -4.274684 2 0 2 0 -9.113036 -6.454905 -6.454905 3.796775 2 0 1 1 0.867247 3.825804 3.825804 -6.784360 2 0 0 2 -6.777969 -14.014440 -14.014440 21.250911 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.398074 -0.692594 1.106417 -0.023301 -0.036420 0.051512 2 N 0.269968 0.362267 -0.862380 0.037214 0.056076 0.013804 3 H 0.000800 -0.000104 -2.949586 -0.013913 -0.019656 -0.065315 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.859631 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 97.0 Time prior to 1st pass: 97.0 #quartets = 3.033D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8518247590 -1.16D+02 1.65D-02 6.87D-02 97.3 d= 0,ls=0.0,diis 2 -92.8672389229 -1.54D-02 2.24D-03 1.37D-03 97.4 d= 0,ls=0.0,diis 3 -92.8674011354 -1.62D-04 1.48D-03 1.14D-03 97.4 d= 0,ls=0.0,diis 4 -92.8674500589 -4.89D-05 7.45D-04 7.55D-04 97.4 d= 0,ls=0.0,diis 5 -92.8675355472 -8.55D-05 8.27D-05 4.12D-06 97.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8675361757 -6.28D-07 2.08D-05 1.91D-07 97.5 d= 0,ls=0.0,diis 7 -92.8675362080 -3.24D-08 6.56D-06 4.58D-09 97.5 Total DFT energy = -92.867536208013 One electron energy = -169.908515591924 Coulomb energy = 66.726148293201 Exchange-Corr. energy = -12.478075453002 Nuclear repulsion energy = 22.792906543713 Numeric. integr. density = 14.000000536134 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429990D+01 MO Center= 1.1D-01, 1.4D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984577 2 N s Vector 2 Occ=2.000000D+00 E=-1.019097D+01 MO Center= -1.6D-01, -2.8D-01, 6.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984635 1 C s Vector 3 Occ=2.000000D+00 E=-9.305839D-01 MO Center= 3.6D-03, -2.3D-02, -2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607606 2 N s 10 -0.207639 2 N s 11 0.202605 2 N s 5 -0.171469 1 C pz 2 0.153145 1 C s Vector 4 Occ=2.000000D+00 E=-6.213991D-01 MO Center= 5.6D-02, 6.7D-02, -7.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.368467 2 N pz 18 0.283467 2 N pz 15 -0.262756 2 N s 19 -0.244997 3 H s 6 0.227573 1 C s 20 -0.157858 3 H s Vector 5 Occ=2.000000D+00 E=-3.644992D-01 MO Center= 2.3D-02, 4.7D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.337405 2 N py 13 0.320419 2 N py 15 0.263705 2 N s 6 -0.239964 1 C s 16 0.226724 2 N px 12 0.215374 2 N px 4 0.213688 1 C py 8 0.171115 1 C py Vector 6 Occ=2.000000D+00 E=-3.554831D-01 MO Center= 2.6D-02, 1.0D-02, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375559 2 N px 12 0.353185 2 N px 17 -0.250939 2 N py 3 0.240953 1 C px 13 -0.235989 2 N py 7 0.193224 1 C px 4 -0.160999 1 C py Vector 7 Occ=2.000000D+00 E=-3.098879D-01 MO Center= -1.4D-01, -2.6D-01, 8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.783112 1 C s 5 0.358274 1 C pz 15 -0.259607 2 N s 9 0.185659 1 C pz 17 0.165245 2 N py 1 -0.154529 1 C s Vector 8 Occ=0.000000D+00 E=-2.466894D-02 MO Center= -5.0D-02, -1.0D-01, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.576878 3 H s 15 -0.473414 2 N s 8 0.415110 1 C py 4 0.349199 1 C py 17 -0.302262 2 N py 7 0.280184 1 C px 3 0.234221 1 C px 9 0.211367 1 C pz 13 -0.200498 2 N py 16 -0.199404 2 N px Vector 9 Occ=0.000000D+00 E= 1.549923D-02 MO Center= -8.4D-02, -1.6D-01, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550482 1 C px 16 -0.444588 2 N px 3 0.379746 1 C px 8 -0.367818 1 C py 17 0.297063 2 N py 12 -0.280227 2 N px 4 -0.253737 1 C py 13 0.187241 2 N py Vector 10 Occ=0.000000D+00 E= 8.633016D-02 MO Center= -4.2D-02, -7.3D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.206587 3 H s 15 -0.886535 2 N s 18 0.543316 2 N pz 17 0.306555 2 N py 8 -0.257270 1 C py 9 -0.256520 1 C pz 14 0.252020 2 N pz 16 0.212075 2 N px 5 -0.202327 1 C pz 7 -0.175321 1 C px Vector 11 Occ=0.000000D+00 E= 4.019785D-01 MO Center= -1.6D-01, -2.8D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.997294 1 C s 15 -1.951788 2 N s 9 -1.809791 1 C pz 18 -1.259978 2 N pz 8 0.711864 1 C py 20 -0.513365 3 H s 7 0.451524 1 C px 17 0.360197 2 N py 14 -0.250017 2 N pz 16 0.223878 2 N px Vector 12 Occ=0.000000D+00 E= 6.908372D-01 MO Center= -1.5D-01, -2.4D-01, -3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.844287 1 C pz 20 0.753445 3 H s 19 -0.729860 3 H s 9 -0.577501 1 C pz 18 0.337288 2 N pz 2 -0.250762 1 C s 8 -0.187255 1 C py 4 0.157090 1 C py Vector 13 Occ=0.000000D+00 E= 7.363511D-01 MO Center= -1.7D-01, -3.0D-01, 7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.888320 1 C px 3 0.869307 1 C px 8 0.593554 1 C py 4 -0.580850 1 C py Vector 14 Occ=0.000000D+00 E= 7.485032D-01 MO Center= -1.5D-01, -2.7D-01, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.848585 1 C py 8 -0.819120 1 C py 3 0.566196 1 C px 7 -0.549373 1 C px 20 -0.414398 3 H s 19 0.323398 3 H s 9 -0.154354 1 C pz 18 -0.154375 2 N pz 17 0.150063 2 N py Vector 15 Occ=0.000000D+00 E= 9.221080D-01 MO Center= -5.6D-02, -1.1D-01, -6.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.813274 3 H s 5 0.728614 1 C pz 6 -0.725880 1 C s 20 -0.611793 3 H s 2 0.477123 1 C s 9 -0.428613 1 C pz 14 0.381539 2 N pz 15 0.230773 2 N s 17 -0.227288 2 N py 18 0.224552 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088473D+00 MO Center= 1.1D-01, 1.4D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.966076 2 N px 12 -0.867735 2 N px 17 -0.645508 2 N py 13 0.579799 2 N py 7 -0.370968 1 C px 8 0.247872 1 C py Vector 17 Occ=0.000000D+00 E= 1.092851D+00 MO Center= 1.7D-01, 2.3D-01, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.988165 2 N py 13 -0.849055 2 N py 16 0.656982 2 N px 12 -0.565217 2 N px 9 -0.394212 1 C pz 18 -0.246456 2 N pz 8 -0.226379 1 C py 2 0.220016 1 C s 6 0.200852 1 C s 15 -0.195738 2 N s center of mass -------------- x = -0.02688799 y = -0.09989112 z = -0.03656322 moments of inertia (a.u.) ------------------ 42.556494425727 -2.533060912413 6.970745750964 -2.533060912413 40.141609592411 11.201450362878 6.970745750964 11.201450362878 5.614094149973 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.046948 0.158024 0.158024 -0.362996 1 0 1 0 -0.047830 0.650867 0.650867 -1.349563 1 0 0 1 -1.124423 0.415638 0.415638 -1.955699 2 2 0 0 -8.809495 -4.809500 -4.809500 0.809504 2 1 1 0 -0.103152 -0.702938 -0.702938 1.302724 2 1 0 1 0.416682 1.944908 1.944908 -3.473133 2 0 2 0 -8.908789 -5.525346 -5.525346 2.141902 2 0 1 1 0.654913 3.102841 3.102841 -5.550769 2 0 0 2 -6.910090 -15.257061 -15.257061 23.604032 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.295823 -0.527652 1.230006 -0.020692 -0.032412 0.072409 2 N 0.201577 0.259505 -0.912294 0.030110 0.045426 -0.018182 3 H 0.000902 -0.000182 -2.949676 -0.009418 -0.013014 -0.054227 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.867536 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 97.7 Time prior to 1st pass: 97.7 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8660058759 -1.17D+02 1.56D-02 7.42D-02 97.9 d= 0,ls=0.0,diis 2 -92.8784761353 -1.25D-02 6.88D-03 1.58D-02 97.9 d= 0,ls=0.0,diis 3 -92.8766332229 1.84D-03 4.95D-03 3.30D-02 97.9 d= 0,ls=0.0,diis 4 -92.8800284679 -3.40D-03 9.82D-04 7.39D-04 98.0 d= 0,ls=0.0,diis 5 -92.8801269563 -9.85D-05 9.82D-05 3.74D-06 98.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8801275767 -6.20D-07 1.64D-05 5.56D-08 98.0 d= 0,ls=0.0,diis 7 -92.8801275908 -1.41D-08 3.01D-06 9.59D-10 98.1 Total DFT energy = -92.880127590814 One electron energy = -171.673507969799 Coulomb energy = 67.620794101630 Exchange-Corr. energy = -12.539204549267 Nuclear repulsion energy = 23.711790826622 Numeric. integr. density = 14.000001037778 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429372D+01 MO Center= 2.3D-02, 1.2D-02, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017560D+01 MO Center= -1.5D-01, -2.7D-01, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984620 1 C s Vector 3 Occ=2.000000D+00 E=-9.460062D-01 MO Center= -4.2D-02, -9.0D-02, -2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610038 2 N s 10 -0.210685 2 N s 11 0.206873 2 N s 5 -0.185630 1 C pz 2 0.156159 1 C s Vector 4 Occ=2.000000D+00 E=-6.505014D-01 MO Center= 1.0D-02, -4.1D-04, -8.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381338 2 N pz 18 0.286017 2 N pz 19 -0.256899 3 H s 15 -0.247967 2 N s 6 0.182723 1 C s Vector 5 Occ=2.000000D+00 E=-3.689894D-01 MO Center= -1.8D-02, -5.5D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.366445 2 N py 13 0.347768 2 N py 16 0.246177 2 N px 12 0.233650 2 N px 4 0.227761 1 C py 8 0.170872 1 C py 3 0.153244 1 C px Vector 6 Occ=2.000000D+00 E=-3.672017D-01 MO Center= -2.9D-02, -7.2D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.376808 2 N px 12 0.357337 2 N px 17 -0.252096 2 N py 3 0.239887 1 C px 13 -0.239070 2 N py 7 0.178338 1 C px 4 -0.160492 1 C py Vector 7 Occ=2.000000D+00 E=-3.034429D-01 MO Center= -1.7D-01, -3.1D-01, 9.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.834894 1 C s 5 0.350966 1 C pz 15 -0.325501 2 N s 9 0.174152 1 C pz 1 -0.165875 1 C s Vector 8 Occ=0.000000D+00 E= 1.617424D-02 MO Center= -7.1D-02, -1.4D-01, 3.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.523213 3 H s 8 0.484333 1 C py 15 -0.401062 2 N s 17 -0.401176 2 N py 4 0.355426 1 C py 7 0.326546 1 C px 16 -0.266095 2 N px 13 -0.240385 2 N py 3 0.238311 1 C px 9 0.185644 1 C pz Vector 9 Occ=0.000000D+00 E= 3.248618D-02 MO Center= -1.1D-01, -2.0D-01, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.574856 1 C px 16 -0.461300 2 N px 8 -0.384596 1 C py 3 0.377374 1 C px 17 0.308624 2 N py 12 -0.275756 2 N px 4 -0.252475 1 C py 13 0.184489 2 N py Vector 10 Occ=0.000000D+00 E= 8.981756D-02 MO Center= -2.6D-02, -4.4D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.342867 3 H s 15 -0.969135 2 N s 18 0.604179 2 N pz 8 -0.244768 1 C py 14 0.242375 2 N pz 17 0.201172 2 N py 5 -0.189615 1 C pz 7 -0.165637 1 C px Vector 11 Occ=0.000000D+00 E= 4.151321D-01 MO Center= -1.7D-01, -2.9D-01, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.219649 1 C s 15 -2.159920 2 N s 9 -2.052895 1 C pz 18 -1.327064 2 N pz 8 0.538080 1 C py 20 -0.516606 3 H s 7 0.332210 1 C px 17 0.271180 2 N py 14 -0.205394 2 N pz 16 0.163468 2 N px Vector 12 Occ=0.000000D+00 E= 6.758445D-01 MO Center= -9.7D-02, -1.6D-01, -7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.932905 3 H s 19 0.862263 3 H s 5 -0.761221 1 C pz 18 -0.456041 2 N pz 2 0.302331 1 C s 9 0.296178 1 C pz 6 0.242013 1 C s 15 -0.155054 2 N s Vector 13 Occ=0.000000D+00 E= 7.393676D-01 MO Center= -1.6D-01, -2.8D-01, 6.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.882726 1 C px 3 0.868088 1 C px 8 0.590571 1 C py 4 -0.580778 1 C py Vector 14 Occ=0.000000D+00 E= 7.426322D-01 MO Center= -1.5D-01, -2.7D-01, 6.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.853598 1 C py 8 -0.847010 1 C py 3 0.572603 1 C px 7 -0.570033 1 C px 9 -0.248041 1 C pz 20 -0.235380 3 H s 19 0.184189 3 H s Vector 15 Occ=0.000000D+00 E= 9.767893D-01 MO Center= -1.3D-01, -2.4D-01, 5.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.277233 1 C s 2 -0.830227 1 C s 5 -0.766363 1 C pz 19 -0.601620 3 H s 18 -0.461213 2 N pz 15 -0.358919 2 N s 14 -0.287491 2 N pz 20 0.270426 3 H s 9 0.247958 1 C pz 17 0.234738 2 N py Vector 16 Occ=0.000000D+00 E= 1.089098D+00 MO Center= 2.2D-02, 1.1D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.980608 2 N px 12 -0.867410 2 N px 17 -0.656057 2 N py 13 0.580324 2 N py 7 -0.399554 1 C px 8 0.267314 1 C py Vector 17 Occ=0.000000D+00 E= 1.090447D+00 MO Center= 5.6D-02, 6.1D-02, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.971277 2 N py 13 -0.851457 2 N py 16 0.650162 2 N px 12 -0.570043 2 N px 8 -0.343592 1 C py 2 0.285324 1 C s 9 -0.238181 1 C pz 7 -0.233097 1 C px center of mass -------------- x = -0.10470556 y = -0.21613779 z = -0.06522546 moments of inertia (a.u.) ------------------ 40.441582215423 -1.166695509332 4.933001377442 -1.166695509332 39.246606271638 8.152790462448 4.933001377442 8.152790462448 2.622569258053 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.023704 0.716129 0.716129 -1.408553 1 0 1 0 0.059277 1.485521 1.485521 -2.911765 1 0 0 1 -1.178915 0.571128 0.571128 -2.321171 2 2 0 0 -8.630678 -4.567850 -4.567850 0.505023 2 1 1 0 -0.063418 -0.476243 -0.476243 0.889068 2 1 0 1 0.279135 1.334818 1.334818 -2.390500 2 0 2 0 -8.700624 -5.143016 -5.143016 1.585407 2 0 1 1 0.456118 2.181660 2.181660 -3.907202 2 0 0 2 -6.963365 -15.237903 -15.237903 23.512441 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.286403 -0.513451 1.206791 -0.004514 -0.006991 0.012061 2 N 0.042652 0.022031 -0.950816 0.007883 0.011497 0.014083 3 H 0.011304 0.014728 -2.906205 -0.003369 -0.004507 -0.026144 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880128 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 98.2 Time prior to 1st pass: 98.2 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8687062587 -1.17D+02 1.45D-02 7.01D-02 98.3 d= 0,ls=0.0,diis 2 -92.8815334126 -1.28D-02 4.42D-03 5.26D-03 98.4 d= 0,ls=0.0,diis 3 -92.8805844676 9.49D-04 3.36D-03 1.49D-02 98.4 d= 0,ls=0.0,diis 4 -92.8820865955 -1.50D-03 6.92D-04 3.39D-04 98.5 d= 0,ls=0.0,diis 5 -92.8821306101 -4.40D-05 7.89D-05 2.99D-06 98.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8821310503 -4.40D-07 1.41D-05 5.06D-08 98.5 d= 0,ls=0.0,diis 7 -92.8821310615 -1.12D-08 1.16D-06 1.61D-10 98.6 Total DFT energy = -92.882131061537 One electron energy = -172.739733537409 Coulomb energy = 68.160266565321 Exchange-Corr. energy = -12.577619892968 Nuclear repulsion energy = 24.274955803520 Numeric. integr. density = 14.000001563823 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428977D+01 MO Center= -6.2D-02, -1.1D-01, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984605 2 N s Vector 2 Occ=2.000000D+00 E=-1.016719D+01 MO Center= -1.5D-01, -2.6D-01, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984642 1 C s Vector 3 Occ=2.000000D+00 E=-9.560236D-01 MO Center= -8.4D-02, -1.5D-01, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611763 2 N s 10 -0.212526 2 N s 11 0.208811 2 N s 5 -0.194515 1 C pz 2 0.157436 1 C s Vector 4 Occ=2.000000D+00 E=-6.664136D-01 MO Center= -3.9D-02, -7.3D-02, -8.4D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.387233 2 N pz 18 0.281615 2 N pz 19 -0.263796 3 H s 15 -0.242266 2 N s 6 0.164938 1 C s Vector 5 Occ=2.000000D+00 E=-3.745938D-01 MO Center= -8.6D-02, -1.6D-01, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.372374 2 N py 13 0.355369 2 N py 16 0.249412 2 N px 4 0.237534 1 C py 12 0.238023 2 N px 8 0.168822 1 C py 3 0.159098 1 C px Vector 6 Occ=2.000000D+00 E=-3.745938D-01 MO Center= -8.6D-02, -1.6D-01, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.376910 2 N px 12 0.359698 2 N px 17 -0.251536 2 N py 3 0.240429 1 C px 13 -0.240049 2 N py 7 0.170879 1 C px 4 -0.160453 1 C py Vector 7 Occ=2.000000D+00 E=-2.986475D-01 MO Center= -1.7D-01, -3.0D-01, 9.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.849049 1 C s 5 0.352329 1 C pz 15 -0.340355 2 N s 9 0.172148 1 C pz 1 -0.167805 1 C s Vector 8 Occ=0.000000D+00 E= 4.211755D-02 MO Center= -1.3D-01, -2.3D-01, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.587034 1 C px 16 -0.470627 2 N px 8 -0.397691 1 C py 3 0.374096 1 C px 17 0.318831 2 N py 12 -0.272887 2 N px 4 -0.253435 1 C py 13 0.184870 2 N py Vector 9 Occ=0.000000D+00 E= 4.211757D-02 MO Center= -1.3D-01, -2.3D-01, 3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579913 1 C py 17 -0.464917 2 N py 7 0.394418 1 C px 4 0.369558 1 C py 16 -0.316206 2 N px 13 -0.269576 2 N py 3 0.251349 1 C px 12 -0.183348 2 N px Vector 10 Occ=0.000000D+00 E= 8.978586D-02 MO Center= 2.2D-02, 3.4D-02, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510640 3 H s 15 -1.065477 2 N s 18 0.649942 2 N pz 14 0.229486 2 N pz 19 0.181585 3 H s 6 -0.167775 1 C s 5 -0.162146 1 C pz Vector 11 Occ=0.000000D+00 E= 4.187921D-01 MO Center= -1.6D-01, -2.8D-01, 7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.335476 1 C s 15 -2.271381 2 N s 9 -2.193258 1 C pz 18 -1.354579 2 N pz 20 -0.486997 3 H s 8 0.286403 1 C py 14 -0.181344 2 N pz 17 0.176886 2 N py 7 0.161562 1 C px Vector 12 Occ=0.000000D+00 E= 6.693772D-01 MO Center= -3.7D-02, -7.0D-02, -8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.988912 3 H s 19 0.908280 3 H s 5 -0.704296 1 C pz 18 -0.536794 2 N pz 6 0.385231 1 C s 15 -0.357220 2 N s 2 0.323330 1 C s Vector 13 Occ=0.000000D+00 E= 7.399426D-01 MO Center= -1.5D-01, -2.7D-01, 6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.885816 1 C px 3 0.874781 1 C px 8 0.575793 1 C py 4 -0.568621 1 C py Vector 14 Occ=0.000000D+00 E= 7.399426D-01 MO Center= -1.5D-01, -2.7D-01, 6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.875300 1 C py 4 0.864397 1 C py 7 -0.570712 1 C px 3 0.563603 1 C px 9 -0.156341 1 C pz 5 0.154396 1 C pz Vector 15 Occ=0.000000D+00 E= 9.930968D-01 MO Center= -1.6D-01, -2.8D-01, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.516047 1 C s 2 -0.986774 1 C s 5 -0.775410 1 C pz 18 -0.618982 2 N pz 19 -0.498395 3 H s 15 -0.397362 2 N s 9 0.186422 1 C pz 14 -0.170409 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089913D+00 MO Center= -6.2D-02, -1.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.991674 2 N px 12 -0.868972 2 N px 17 -0.659058 2 N py 13 0.577511 2 N py 7 -0.419271 1 C px 8 0.278644 1 C py Vector 17 Occ=0.000000D+00 E= 1.089913D+00 MO Center= -6.2D-02, -1.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.979765 2 N py 13 -0.858537 2 N py 16 0.653454 2 N px 12 -0.572601 2 N px 8 -0.414236 1 C py 7 -0.276275 1 C px 18 0.176076 2 N pz 14 -0.154290 2 N pz center of mass -------------- x = -0.18226900 y = -0.33172140 z = -0.09508509 moments of inertia (a.u.) ------------------ 39.201697052513 -0.370766272056 2.839303468416 -0.370766272056 38.753587050438 5.033268428532 2.839303468416 5.033268428532 0.866413924136 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.087559 1.269122 1.269122 -2.450686 1 0 1 0 0.155218 2.310065 2.310065 -4.464913 1 0 0 1 -1.188675 0.757358 0.757358 -2.703391 2 2 0 0 -8.531505 -4.542486 -4.542486 0.553466 2 1 1 0 -0.045886 -0.524063 -0.524063 1.002239 2 1 0 1 0.120651 0.668616 0.668616 -1.216581 2 0 2 0 -8.588725 -5.201927 -5.201927 1.815129 2 0 1 1 0.224116 1.178743 1.178743 -2.133370 2 0 0 2 -7.089725 -15.275706 -15.275706 23.461686 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.276381 -0.498555 1.182513 0.002750 0.004876 -0.037338 2 N -0.116299 -0.214775 -0.990653 -0.002894 -0.005131 0.039291 3 H 0.021691 0.029840 -2.863899 0.000144 0.000255 -0.001953 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882131 string: iteration # 1 string: = 1.8861956638755870E-002 string: = 1.8861956638755870E-002 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 98.7 Time prior to 1st pass: 98.7 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9071198782 -1.17D+02 8.57D-04 2.79D-04 99.0 d= 0,ls=0.0,diis 2 -92.9071381584 -1.83D-05 4.91D-04 8.44D-05 99.0 d= 0,ls=0.0,diis 3 -92.9071328226 5.34D-06 2.76D-04 1.35D-04 99.0 d= 0,ls=0.0,diis 4 -92.9071467723 -1.39D-05 4.51D-05 3.30D-06 99.1 d= 0,ls=0.0,diis 5 -92.9071471617 -3.89D-07 2.78D-06 2.28D-09 99.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9071471619 -2.83D-10 6.35D-07 3.80D-10 99.1 d= 0,ls=0.0,diis 7 -92.9071471620 -4.53D-11 3.12D-08 1.62D-13 99.2 Total DFT energy = -92.907147161981 One electron energy = -172.384813233872 Coulomb energy = 68.007719055926 Exchange-Corr. energy = -12.575625030457 Nuclear repulsion energy = 24.045572046423 Numeric. integr. density = 14.000000230398 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427522D+01 MO Center= 1.1D-16, -2.0D-15, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985356 2 N s Vector 2 Occ=2.000000D+00 E=-1.017578D+01 MO Center= -1.0D-16, 9.6D-15, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.489655D-01 MO Center= 4.1D-16, 1.3D-13, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608336 2 N s 5 0.214319 1 C pz 14 -0.199287 2 N pz 10 -0.195527 2 N s 11 0.187846 2 N s 2 0.173729 1 C s 18 -0.162163 2 N pz 1 -0.157156 1 C s Vector 4 Occ=2.000000D+00 E=-6.019814D-01 MO Center= 2.5D-16, -3.5D-13, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397329 1 C s 5 -0.309090 1 C pz 19 0.288771 3 H s 9 -0.185228 1 C pz 15 -0.172448 2 N s 20 0.151136 3 H s Vector 5 Occ=2.000000D+00 E=-3.664986D-01 MO Center= -1.3D-15, -1.2D-19, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378613 2 N px 3 0.365624 1 C px 16 0.332284 2 N px 7 0.327184 1 C px Vector 6 Occ=2.000000D+00 E=-3.664986D-01 MO Center= -1.0D-15, 2.2D-11, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378613 2 N py 4 0.365624 1 C py 17 0.332284 2 N py 8 0.327184 1 C py Vector 7 Occ=2.000000D+00 E=-3.649377D-01 MO Center= -5.9D-16, -2.9D-11, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.562901 2 N s 14 0.417853 2 N pz 18 0.360826 2 N pz 5 -0.237317 1 C pz 20 0.154587 3 H s Vector 8 Occ=0.000000D+00 E= 3.444562D-02 MO Center= -1.8D-15, 3.2D-18, -3.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.682475 1 C px 16 -0.647884 2 N px 12 -0.402419 2 N px 3 0.382480 1 C px Vector 9 Occ=0.000000D+00 E= 3.444562D-02 MO Center= -2.1D-16, -1.6D-11, -3.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.682475 1 C py 17 -0.647884 2 N py 13 -0.402419 2 N py 4 0.382480 1 C py Vector 10 Occ=0.000000D+00 E= 1.024304D-01 MO Center= 2.1D-15, 4.7D-12, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.702836 3 H s 6 1.693015 1 C s 9 -0.527415 1 C pz 18 0.255141 2 N pz 5 -0.237740 1 C pz 15 -0.234705 2 N s 19 -0.176198 3 H s 14 0.172486 2 N pz Vector 11 Occ=0.000000D+00 E= 3.661522D-01 MO Center= 1.7D-15, 9.0D-11, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.951247 1 C pz 15 -2.909616 2 N s 20 1.991044 3 H s 6 1.475635 1 C s 18 1.227656 2 N pz 19 -0.340021 3 H s 2 -0.178860 1 C s 5 0.158122 1 C pz Vector 12 Occ=0.000000D+00 E= 6.936568D-01 MO Center= 5.3D-16, -6.1D-11, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068466 1 C py 4 1.050734 1 C py Vector 13 Occ=0.000000D+00 E= 6.936568D-01 MO Center= -1.2D-15, 2.0D-17, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.068466 1 C px 3 1.050734 1 C px Vector 14 Occ=0.000000D+00 E= 8.556295D-01 MO Center= -1.3D-15, -1.4D-12, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.397688 1 C pz 15 -1.050493 2 N s 20 0.975934 3 H s 5 -0.886286 1 C pz 19 0.644494 3 H s 6 -0.331437 1 C s 14 -0.177430 2 N pz Vector 15 Occ=0.000000D+00 E= 1.004188D+00 MO Center= 1.6D-15, -5.6D-13, 1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.563821 2 N pz 6 1.411910 1 C s 15 -1.368553 2 N s 19 0.868200 3 H s 9 0.797453 1 C pz 5 0.591280 1 C pz 20 -0.548104 3 H s 14 -0.488324 2 N pz 2 0.206441 1 C s 11 -0.163094 2 N s Vector 16 Occ=0.000000D+00 E= 1.138510D+00 MO Center= 3.1D-16, 4.6D-12, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.197980 2 N py 13 -1.043800 2 N py 8 -0.469684 1 C py Vector 17 Occ=0.000000D+00 E= 1.138510D+00 MO Center= 1.6D-15, -1.7D-17, 6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.197980 2 N px 12 -1.043800 2 N px 7 -0.469684 1 C px center of mass -------------- x = 0.00000000 y = -0.00000000 z = 0.10874704 moments of inertia (a.u.) ------------------ 40.128155587003 0.000000000000 -0.000000000000 0.000000000000 40.128155587003 0.000000000000 -0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.072231 -0.537901 -0.537901 0.003570 2 2 0 0 -8.413843 -4.206922 -4.206922 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 -0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.413843 -4.206922 -4.206922 0.000000 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 2 0 0 2 -7.442724 -15.990011 -15.990011 24.537299 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 0.000000 -0.939509 0.000000 0.000000 0.036509 2 N 0.000000 -0.000000 1.227164 -0.000000 -0.000000 -0.035992 3 H -0.000000 0.000000 -2.949527 -0.000000 -0.000000 -0.000517 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907147 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 99.3 Time prior to 1st pass: 99.3 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9038351409 -1.17D+02 1.80D-03 1.42D-03 99.7 d= 0,ls=0.0,diis 2 -92.9040584173 -2.23D-04 5.57D-04 6.63D-05 99.7 d= 0,ls=0.0,diis 3 -92.9040426180 1.58D-05 3.81D-04 2.26D-04 99.8 d= 0,ls=0.0,diis 4 -92.9040655310 -2.29D-05 7.55D-05 9.98D-06 99.8 d= 0,ls=0.0,diis 5 -92.9040666700 -1.14D-06 8.77D-06 3.95D-08 99.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.9040666760 -6.02D-09 1.16D-06 7.91D-10 99.9 d= 0,ls=0.0,diis 7 -92.9040666762 -1.36D-10 1.06D-07 1.36D-12 99.9 Total DFT energy = -92.904066676183 One electron energy = -172.472860113692 Coulomb energy = 68.051372036751 Exchange-Corr. energy = -12.579199703686 Nuclear repulsion energy = 24.096621104443 Numeric. integr. density = 14.000000515054 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427567D+01 MO Center= 6.0D-02, 7.2D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985204 2 N s Vector 2 Occ=2.000000D+00 E=-1.017488D+01 MO Center= -5.7D-02, -7.6D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984563 1 C s Vector 3 Occ=2.000000D+00 E=-9.495460D-01 MO Center= 1.5D-02, 1.5D-02, 1.5D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.594898 2 N s 5 0.209862 1 C pz 14 -0.196831 2 N pz 10 -0.195065 2 N s 11 0.189176 2 N s 2 0.174442 1 C s 1 -0.157352 1 C s 18 -0.154480 2 N pz 6 0.150816 1 C s Vector 4 Occ=2.000000D+00 E=-6.035827D-01 MO Center= -2.9D-02, -3.9D-02, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397654 1 C s 5 -0.311253 1 C pz 19 0.290803 3 H s 15 -0.186716 2 N s 9 -0.177485 1 C pz 20 0.152276 3 H s Vector 5 Occ=2.000000D+00 E=-3.711851D-01 MO Center= 8.9D-02, 1.1D-01, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.389120 2 N s 13 0.253699 2 N py 17 0.222425 2 N py 14 0.213048 2 N pz 4 0.204598 1 C py 12 0.198166 2 N px 8 0.192459 1 C py 18 0.180395 2 N pz 16 0.173726 2 N px 5 -0.165273 1 C pz Vector 6 Occ=2.000000D+00 E=-3.669241D-01 MO Center= 4.1D-03, 1.3D-03, 8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.299005 2 N px 3 0.287896 1 C px 16 0.262675 2 N px 7 0.257473 1 C px 13 -0.233073 2 N py 4 -0.224414 1 C py 17 -0.204754 2 N py 8 -0.200699 1 C py Vector 7 Occ=2.000000D+00 E=-3.610151D-01 MO Center= -3.7D-02, -5.3D-02, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.413511 2 N s 14 0.363146 2 N pz 18 0.313108 2 N pz 4 -0.202941 1 C py 5 -0.170266 1 C pz 8 -0.170628 1 C py 3 -0.158519 1 C px 13 -0.151763 2 N py Vector 8 Occ=0.000000D+00 E= 1.796833D-02 MO Center= -8.1D-02, -1.1D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.553906 1 C s 20 -0.536593 3 H s 8 -0.461299 1 C py 17 0.461556 2 N py 7 -0.359944 1 C px 16 0.359711 2 N px 13 0.302692 2 N py 4 -0.276183 1 C py 12 0.235960 2 N px 3 -0.215377 1 C px Vector 9 Occ=0.000000D+00 E= 3.420794D-02 MO Center= -7.0D-03, -1.3D-02, -2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.538529 1 C px 16 -0.510530 2 N px 8 -0.419780 1 C py 17 0.397955 2 N py 12 -0.317151 2 N px 3 0.302061 1 C px 13 0.247218 2 N py 4 -0.235455 1 C py Vector 10 Occ=0.000000D+00 E= 1.241697D-01 MO Center= 4.4D-02, 5.6D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.681356 3 H s 6 1.643605 1 C s 9 -0.513862 1 C pz 8 0.306383 1 C py 18 0.295356 2 N pz 15 -0.272914 2 N s 5 -0.240442 1 C pz 7 0.237837 1 C px 17 -0.189039 2 N py 14 0.171397 2 N pz Vector 11 Occ=0.000000D+00 E= 3.618586D-01 MO Center= 3.7D-02, 4.5D-02, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.865092 1 C pz 15 -2.857475 2 N s 20 1.881728 3 H s 6 1.480795 1 C s 18 1.179544 2 N pz 19 -0.311281 3 H s 8 0.242727 1 C py 17 0.205540 2 N py 7 0.194707 1 C px 2 -0.169709 1 C s Vector 12 Occ=0.000000D+00 E= 6.939188D-01 MO Center= -6.3D-02, -8.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.842480 1 C px 3 0.828683 1 C px 8 0.656710 1 C py 4 -0.645956 1 C py Vector 13 Occ=0.000000D+00 E= 6.984366D-01 MO Center= -1.6D-01, -2.1D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.827385 1 C py 8 -0.824970 1 C py 3 0.644910 1 C px 7 -0.642579 1 C px 9 0.251555 1 C pz 20 0.247336 3 H s 15 -0.174598 2 N s Vector 14 Occ=0.000000D+00 E= 8.398012D-01 MO Center= -1.4D-01, -1.8D-01, -5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.291847 1 C pz 15 -1.004833 2 N s 20 0.873482 3 H s 5 -0.814814 1 C pz 19 0.710133 3 H s 6 -0.355492 1 C s 14 -0.204051 2 N pz Vector 15 Occ=0.000000D+00 E= 9.943396D-01 MO Center= 2.9D-02, 3.3D-02, 7.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.522271 2 N pz 6 1.343758 1 C s 15 -1.243915 2 N s 19 0.818994 3 H s 5 0.681119 1 C pz 20 -0.644222 3 H s 9 0.535522 1 C pz 14 -0.448269 2 N pz 2 0.278720 1 C s Vector 16 Occ=0.000000D+00 E= 1.137954D+00 MO Center= 6.2D-02, 7.4D-02, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.945003 2 N px 12 -0.823151 2 N px 17 -0.736624 2 N py 13 0.641642 2 N py 7 -0.371027 1 C px 8 0.289214 1 C py Vector 17 Occ=0.000000D+00 E= 1.143378D+00 MO Center= 1.5D-01, 1.9D-01, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.915662 2 N py 13 -0.798095 2 N py 16 0.714016 2 N px 12 -0.622493 2 N px 6 0.387999 1 C s 9 0.378280 1 C pz 8 -0.323776 1 C py 2 -0.271650 1 C s 7 -0.251655 1 C px 14 -0.199272 2 N pz center of mass -------------- x = 0.01070246 y = 0.00650999 z = 0.06748694 moments of inertia (a.u.) ------------------ 39.540292338481 -0.402929372763 -3.106296191318 -0.402929372763 39.353009353675 -3.888845302403 -3.106296191318 -3.888845302403 0.827376740142 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020716 -0.082530 -0.082530 0.144345 1 0 1 0 -0.023977 -0.055883 -0.055883 0.087789 1 0 0 1 -1.054922 -0.250714 -0.250714 -0.553495 2 2 0 0 -8.417904 -4.289727 -4.289727 0.161551 2 1 1 0 -0.008383 -0.105383 -0.105383 0.202382 2 1 0 1 -0.130058 -0.846410 -0.846410 1.562762 2 0 2 0 -8.421192 -4.337701 -4.337701 0.254209 2 0 1 1 -0.161936 -1.055909 -1.055909 1.949882 2 0 0 2 -7.384990 -15.638101 -15.638101 23.891211 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.108702 -0.144125 -0.966269 -0.009002 -0.011624 0.030578 2 N 0.113800 0.136055 1.170497 0.002426 0.003210 -0.039841 3 H -0.000044 0.000157 -2.949358 0.006576 0.008414 0.009263 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904067 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 100.1 Time prior to 1st pass: 100.1 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8958249881 -1.17D+02 3.19D-03 3.91D-03 100.3 d= 0,ls=0.0,diis 2 -92.8965905741 -7.66D-04 4.64D-04 6.12D-05 100.3 d= 0,ls=0.0,diis 3 -92.8965899782 5.96D-07 3.08D-04 1.11D-04 100.3 d= 0,ls=0.0,diis 4 -92.8965997811 -9.80D-06 1.02D-04 1.97D-05 100.4 d= 0,ls=0.0,diis 5 -92.8966019771 -2.20D-06 1.51D-05 1.71D-07 100.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8966020005 -2.34D-08 2.42D-06 2.83D-09 100.4 d= 0,ls=0.0,diis 7 -92.8966020011 -5.65D-10 2.87D-07 8.93D-12 100.5 Total DFT energy = -92.896602001109 One electron energy = -171.712503266812 Coulomb energy = 67.654085671754 Exchange-Corr. energy = -12.552074540176 Nuclear repulsion energy = 23.713890134124 Numeric. integr. density = 14.000000202831 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428322D+01 MO Center= 1.2D-01, 1.4D-01, 5.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984911 2 N s Vector 2 Occ=2.000000D+00 E=-1.017993D+01 MO Center= -1.1D-01, -1.5D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.420508D-01 MO Center= 3.1D-02, 3.1D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569703 2 N s 10 -0.193361 2 N s 5 0.191535 1 C pz 11 0.191374 2 N s 14 -0.185360 2 N pz 2 0.174503 1 C s 6 0.165955 1 C s 1 -0.154946 1 C s Vector 4 Occ=2.000000D+00 E=-6.012296D-01 MO Center= -5.7D-02, -7.5D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405564 1 C s 5 -0.308764 1 C pz 19 0.289757 3 H s 15 -0.233350 2 N s 9 -0.163907 1 C pz 20 0.156225 3 H s Vector 5 Occ=2.000000D+00 E=-3.765155D-01 MO Center= 1.4D-01, 1.7D-01, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.485675 2 N s 13 0.240979 2 N py 14 0.234255 2 N pz 17 0.211450 2 N py 5 -0.209981 1 C pz 6 -0.200010 1 C s 18 0.193741 2 N pz 12 0.188755 2 N px 16 0.165579 2 N px Vector 6 Occ=2.000000D+00 E=-3.624454D-01 MO Center= 9.4D-03, 4.1D-03, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.299812 2 N px 3 0.283906 1 C px 16 0.268246 2 N px 7 0.258932 1 C px 13 -0.233700 2 N py 4 -0.221301 1 C py 17 -0.209095 2 N py 8 -0.201835 1 C py Vector 7 Occ=2.000000D+00 E=-3.545524D-01 MO Center= -4.4D-02, -6.6D-02, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.355221 2 N pz 15 0.315433 2 N s 18 0.304072 2 N pz 4 -0.251233 1 C py 8 -0.213514 1 C py 3 -0.196305 1 C px 7 -0.166252 1 C px 13 -0.156588 2 N py Vector 8 Occ=0.000000D+00 E=-1.690068D-02 MO Center= -9.8D-02, -1.3D-01, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662204 1 C s 20 -0.601464 3 H s 17 0.410925 2 N py 8 -0.372544 1 C py 16 0.319921 2 N px 13 0.297851 2 N py 7 -0.291150 1 C px 4 -0.257262 1 C py 12 0.232025 2 N px 3 -0.200682 1 C px Vector 9 Occ=0.000000D+00 E= 2.457421D-02 MO Center= -1.4D-02, -2.6D-02, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.525864 1 C px 16 -0.497534 2 N px 8 -0.409904 1 C py 17 0.387822 2 N py 12 -0.316636 2 N px 3 0.306649 1 C px 13 0.246814 2 N py 4 -0.239029 1 C py Vector 10 Occ=0.000000D+00 E= 1.492353D-01 MO Center= 3.2D-02, 4.1D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.744954 3 H s 6 1.609755 1 C s 9 -0.561587 1 C pz 8 0.436888 1 C py 18 0.353899 2 N pz 7 0.338355 1 C px 15 -0.300324 2 N s 5 -0.260447 1 C pz 17 -0.209775 2 N py 14 0.174342 2 N pz Vector 11 Occ=0.000000D+00 E= 3.532921D-01 MO Center= 1.2D-02, 9.7D-03, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.626287 2 N s 9 2.568306 1 C pz 20 1.523916 3 H s 6 1.477757 1 C s 18 1.079394 2 N pz 8 0.464227 1 C py 7 0.371892 1 C px 17 0.366889 2 N py 16 0.290202 2 N px 19 -0.233387 3 H s Vector 12 Occ=0.000000D+00 E= 6.960091D-01 MO Center= -1.3D-01, -1.7D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.844444 1 C px 3 0.829141 1 C px 8 0.658235 1 C py 4 -0.646306 1 C py Vector 13 Occ=0.000000D+00 E= 7.118640D-01 MO Center= -2.8D-01, -3.6D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.827259 1 C py 8 -0.788587 1 C py 3 0.644671 1 C px 7 -0.612824 1 C px 9 0.478975 1 C pz 20 0.431308 3 H s 15 -0.302908 2 N s 6 0.233616 1 C s 18 0.211527 2 N pz 17 0.156562 2 N py Vector 14 Occ=0.000000D+00 E= 8.078776D-01 MO Center= -2.0D-01, -2.6D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.909715 1 C pz 19 0.781996 3 H s 15 -0.744892 2 N s 5 -0.728315 1 C pz 20 0.578374 3 H s 6 -0.408801 1 C s 14 -0.250335 2 N pz 13 0.155200 2 N py Vector 15 Occ=0.000000D+00 E= 9.640146D-01 MO Center= 4.6D-02, 5.3D-02, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.232868 2 N pz 6 1.053745 1 C s 15 -0.892298 2 N s 20 -0.837089 3 H s 5 0.832014 1 C pz 19 0.821134 3 H s 2 0.383432 1 C s 14 -0.270536 2 N pz 17 0.186519 2 N py 8 0.150732 1 C py Vector 16 Occ=0.000000D+00 E= 1.132390D+00 MO Center= 1.2D-01, 1.5D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.937611 2 N px 12 -0.822414 2 N px 17 -0.730856 2 N py 13 0.641061 2 N py 7 -0.358657 1 C px 8 0.279569 1 C py Vector 17 Occ=0.000000D+00 E= 1.138030D+00 MO Center= 2.3D-01, 2.8D-01, 5.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.812099 2 N py 6 0.761203 1 C s 13 -0.725264 2 N py 16 0.634790 2 N px 12 -0.567186 2 N px 14 -0.474315 2 N pz 9 0.451560 1 C pz 18 0.453018 2 N pz 2 -0.390088 1 C s 15 -0.317182 2 N s center of mass -------------- x = 0.02102818 y = 0.01243277 z = 0.02500527 moments of inertia (a.u.) ------------------ 39.607820573588 -1.604332517484 -6.072558662852 -1.604332517484 38.862008250782 -7.602080651362 -6.072558662852 -7.602080651362 3.294370121814 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.035323 -0.159472 -0.159472 0.283620 1 0 1 0 -0.040224 -0.103932 -0.103932 0.167639 1 0 0 1 -1.015931 0.055574 0.055574 -1.127078 2 2 0 0 -8.509896 -4.576464 -4.576464 0.643032 2 1 1 0 -0.032842 -0.419222 -0.419222 0.805603 2 1 0 1 -0.241382 -1.642229 -1.642229 3.043075 2 0 2 0 -8.523003 -4.767512 -4.767512 1.012021 2 0 1 1 -0.300859 -2.052606 -2.052606 3.804353 2 0 0 2 -7.317784 -15.216613 -15.216613 23.115441 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.217245 -0.288174 -0.987194 -0.023917 -0.030589 -0.018715 2 N 0.226735 0.270913 1.106477 0.012884 0.016501 0.005573 3 H -0.000054 0.000291 -2.949252 0.011033 0.014088 0.013141 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896602 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 100.6 Time prior to 1st pass: 100.6 #quartets = 3.070D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614575 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8824529142 -1.17D+02 4.50D-03 7.99D-03 101.0 d= 0,ls=0.0,diis 2 -92.8840630638 -1.61D-03 6.46D-04 1.26D-04 101.0 d= 0,ls=0.0,diis 3 -92.8840559050 7.16D-06 4.53D-04 2.92D-04 101.0 d= 0,ls=0.0,diis 4 -92.8840846421 -2.87D-05 1.25D-04 2.67D-05 101.1 d= 0,ls=0.0,diis 5 -92.8840876890 -3.05D-06 1.95D-05 2.35D-07 101.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8840877227 -3.37D-08 4.16D-06 9.70D-09 101.1 d= 0,ls=0.0,diis 7 -92.8840877243 -1.63D-09 4.77D-07 2.51D-11 101.2 Total DFT energy = -92.884087724339 One electron energy = -171.889509141025 Coulomb energy = 67.745781821579 Exchange-Corr. energy = -12.547456433598 Nuclear repulsion energy = 23.807096028705 Numeric. integr. density = 13.999999495744 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428264D+01 MO Center= 1.6D-01, 1.9D-01, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984769 2 N s Vector 2 Occ=2.000000D+00 E=-1.017925D+01 MO Center= -1.8D-01, -2.4D-01, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984607 1 C s Vector 3 Occ=2.000000D+00 E=-9.499837D-01 MO Center= 2.8D-02, 2.5D-02, 8.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.545441 2 N s 10 -0.192679 2 N s 11 0.193381 2 N s 5 0.177331 1 C pz 2 0.176300 1 C s 14 -0.176024 2 N pz 6 0.162371 1 C s 1 -0.155554 1 C s Vector 4 Occ=2.000000D+00 E=-5.825730D-01 MO Center= -8.6D-02, -1.1D-01, -1.0D+00, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.419608 1 C s 5 -0.305655 1 C pz 15 -0.282658 2 N s 19 0.282163 3 H s 20 0.168516 3 H s 9 -0.159130 1 C pz Vector 5 Occ=2.000000D+00 E=-3.823462D-01 MO Center= 1.3D-01, 1.5D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458012 2 N s 13 0.270486 2 N py 17 0.236923 2 N py 6 -0.233862 1 C s 12 0.211142 2 N px 5 -0.202599 1 C pz 16 0.184885 2 N px 8 0.155562 1 C py Vector 6 Occ=2.000000D+00 E=-3.658190D-01 MO Center= 1.1D-03, -9.3D-03, 4.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.302674 2 N px 3 0.282310 1 C px 16 0.271392 2 N px 7 0.253598 1 C px 13 -0.235390 2 N py 4 -0.219553 1 C py 17 -0.211061 2 N py 8 -0.197224 1 C py Vector 7 Occ=2.000000D+00 E=-3.507160D-01 MO Center= -3.0D-02, -5.1D-02, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.404329 2 N pz 15 0.350825 2 N s 18 0.343414 2 N pz 4 -0.250529 1 C py 8 -0.198607 1 C py 3 -0.195526 1 C px 7 -0.154274 1 C px Vector 8 Occ=0.000000D+00 E=-4.240706D-02 MO Center= -1.0D-01, -1.4D-01, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.708575 1 C s 20 -0.622564 3 H s 17 0.372233 2 N py 8 -0.296681 1 C py 16 0.288640 2 N px 13 0.286355 2 N py 4 -0.231719 1 C py 7 -0.231605 1 C px 12 0.222190 2 N px 19 -0.186716 3 H s Vector 9 Occ=0.000000D+00 E= 2.887494D-02 MO Center= -3.9D-02, -6.0D-02, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.533311 1 C px 16 -0.499242 2 N px 8 -0.414755 1 C py 17 0.388260 2 N py 12 -0.315220 2 N px 3 0.308134 1 C px 13 0.245147 2 N py 4 -0.239635 1 C py Vector 10 Occ=0.000000D+00 E= 1.629186D-01 MO Center= 9.4D-03, 1.1D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.755715 3 H s 6 -1.440046 1 C s 9 0.684643 1 C pz 8 -0.516910 1 C py 7 -0.398370 1 C px 18 -0.375377 2 N pz 5 0.302994 1 C pz 15 0.247724 2 N s 17 0.231711 2 N py 16 0.178210 2 N px Vector 11 Occ=0.000000D+00 E= 3.468990D-01 MO Center= -1.1D-01, -1.5D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.558972 2 N s 9 -2.238325 1 C pz 6 -1.760195 1 C s 18 -0.957436 2 N pz 20 -0.928283 3 H s 8 -0.703919 1 C py 7 -0.559307 1 C px 17 -0.477825 2 N py 16 -0.376682 2 N px Vector 12 Occ=0.000000D+00 E= 6.963152D-01 MO Center= -2.0D-01, -2.6D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.843517 1 C px 3 0.829589 1 C px 8 0.656005 1 C py 4 -0.645172 1 C py Vector 13 Occ=0.000000D+00 E= 7.255410D-01 MO Center= -3.7D-01, -4.8D-01, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.809672 1 C py 9 0.808100 1 C pz 8 -0.758148 1 C py 3 0.628736 1 C px 7 -0.585328 1 C px 20 0.544630 3 H s 15 -0.417527 2 N s 6 0.247934 1 C s 18 0.224485 2 N pz 17 0.209826 2 N py Vector 14 Occ=0.000000D+00 E= 8.143056D-01 MO Center= -1.5D-01, -2.0D-01, -8.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.186731 1 C pz 19 0.928920 3 H s 5 -0.592307 1 C pz 6 -0.589165 1 C s 14 -0.257191 2 N pz 18 -0.255916 2 N pz 15 -0.191227 2 N s 4 -0.174671 1 C py 13 0.168016 2 N py Vector 15 Occ=0.000000D+00 E= 9.235218D-01 MO Center= 4.0D-02, 4.4D-02, -4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.159138 1 C s 20 -1.062405 3 H s 18 1.052518 2 N pz 5 0.922787 1 C pz 19 0.752365 3 H s 15 -0.742664 2 N s 9 -0.347295 1 C pz 17 0.318588 2 N py 2 0.305607 1 C s 16 0.253347 2 N px Vector 16 Occ=0.000000D+00 E= 1.131895D+00 MO Center= 1.6D-01, 1.9D-01, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.942225 2 N px 12 -0.822907 2 N px 17 -0.732767 2 N py 13 0.639974 2 N py 7 -0.366740 1 C px 8 0.285214 1 C py Vector 17 Occ=0.000000D+00 E= 1.144637D+00 MO Center= 2.6D-01, 3.2D-01, 5.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.791108 2 N py 13 -0.723559 2 N py 6 0.718342 1 C s 16 0.617634 2 N px 12 -0.565443 2 N px 9 0.519652 1 C pz 14 -0.515334 2 N pz 18 0.450818 2 N pz 2 -0.340346 1 C s 15 -0.317348 2 N s center of mass -------------- x = 0.00238009 y = -0.01631494 z = -0.02228519 moments of inertia (a.u.) ------------------ 37.444226243911 -3.307733660144 -7.977247932156 -3.307733660144 35.874112523316 -10.030722622992 -7.977247932156 -10.030722622992 6.799559018870 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.039597 -0.035629 -0.035629 0.031662 1 0 1 0 -0.044286 0.088173 0.088173 -0.220633 1 0 0 1 -0.972081 0.396676 0.396676 -1.765433 2 2 0 0 -8.578355 -4.942829 -4.942829 1.307303 2 1 1 0 -0.081712 -0.867447 -0.867447 1.653181 2 1 0 1 -0.357579 -2.172560 -2.172560 3.987542 2 0 2 0 -8.613450 -5.354635 -5.354635 2.095820 2 0 1 1 -0.449631 -2.734312 -2.734312 5.018993 2 0 0 2 -7.218508 -14.083807 -14.083807 20.949105 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.340073 -0.450311 -0.952955 -0.025795 -0.033448 0.041066 2 N 0.296022 0.354389 0.985895 0.007102 0.009352 -0.032356 3 H -0.000056 0.000507 -2.948973 0.018693 0.024096 -0.008710 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884088 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 101.3 Time prior to 1st pass: 101.3 #quartets = 3.070D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8633887791 -1.17D+02 5.92D-03 1.33D-02 102.5 d= 0,ls=0.0,diis 2 -92.8661079930 -2.72D-03 9.60D-04 2.46D-04 102.5 d= 0,ls=0.0,diis 3 -92.8660624106 4.56D-05 7.12D-04 8.43D-04 102.6 d= 0,ls=0.0,diis 4 -92.8661508037 -8.84D-05 1.56D-04 3.40D-05 102.6 d= 0,ls=0.0,diis 5 -92.8661548097 -4.01D-06 2.98D-05 5.06D-07 102.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8661548847 -7.50D-08 6.20D-06 2.01D-08 102.7 d= 0,ls=0.0,diis 7 -92.8661548881 -3.39D-09 7.50D-07 5.80D-11 102.7 Total DFT energy = -92.866154888101 One electron energy = -171.552283441248 Coulomb energy = 67.567540141295 Exchange-Corr. energy = -12.524489727852 Nuclear repulsion energy = 23.643078139704 Numeric. integr. density = 13.999999430940 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428704D+01 MO Center= 1.9D-01, 2.3D-01, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984733 2 N s Vector 2 Occ=2.000000D+00 E=-1.018231D+01 MO Center= -2.4D-01, -3.2D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.546298D-01 MO Center= 2.3D-02, 1.7D-02, 4.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531019 2 N s 11 0.194088 2 N s 10 -0.191835 2 N s 2 0.176066 1 C s 6 0.160770 1 C s 14 -0.160193 2 N pz 5 0.155414 1 C pz 1 -0.154170 1 C s Vector 4 Occ=2.000000D+00 E=-5.610539D-01 MO Center= -1.1D-01, -1.5D-01, -9.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.435457 1 C s 15 -0.345613 2 N s 5 -0.296763 1 C pz 19 0.270335 3 H s 20 0.180932 3 H s 9 -0.157412 1 C pz Vector 5 Occ=2.000000D+00 E=-3.887083D-01 MO Center= 1.3D-01, 1.6D-01, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.461113 2 N s 13 0.279950 2 N py 6 -0.268392 1 C s 17 0.246183 2 N py 12 0.218153 2 N px 5 -0.209128 1 C pz 16 0.191742 2 N px Vector 6 Occ=2.000000D+00 E=-3.668777D-01 MO Center= -5.6D-03, -2.1D-02, 3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.305895 2 N px 3 0.278274 1 C px 16 0.277833 2 N px 7 0.248627 1 C px 13 -0.237674 2 N py 4 -0.216215 1 C py 17 -0.215871 2 N py 8 -0.193179 1 C py Vector 7 Occ=2.000000D+00 E=-3.454365D-01 MO Center= -4.7D-02, -7.5D-02, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.413815 2 N pz 18 0.358859 2 N pz 15 0.325541 2 N s 4 -0.263359 1 C py 3 -0.205411 1 C px 8 -0.196221 1 C py 6 0.182767 1 C s 7 -0.152301 1 C px Vector 8 Occ=0.000000D+00 E=-6.750162D-02 MO Center= -9.4D-02, -1.3D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688442 1 C s 20 -0.607420 3 H s 17 0.336317 2 N py 13 0.269247 2 N py 16 0.259818 2 N px 8 -0.235455 1 C py 18 -0.225807 2 N pz 4 -0.208348 1 C py 12 0.208121 2 N px 19 -0.207013 3 H s Vector 9 Occ=0.000000D+00 E= 2.771285D-02 MO Center= -6.8D-02, -9.9D-02, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.532730 1 C px 16 -0.492720 2 N px 8 -0.413920 1 C py 17 0.382834 2 N py 3 0.312532 1 C px 12 -0.313293 2 N px 4 -0.242831 1 C py 13 0.243422 2 N py Vector 10 Occ=0.000000D+00 E= 1.565672D-01 MO Center= -1.5D-02, -2.2D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.672515 3 H s 6 -1.169968 1 C s 9 0.829953 1 C pz 8 -0.501308 1 C py 7 -0.384019 1 C px 18 -0.367173 2 N pz 5 0.341924 1 C pz 17 0.233318 2 N py 4 -0.179206 1 C py 16 0.178856 2 N px Vector 11 Occ=0.000000D+00 E= 3.429403D-01 MO Center= -2.5D-01, -3.3D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.463266 2 N s 6 -2.021350 1 C s 9 -1.823815 1 C pz 8 -0.953346 1 C py 18 -0.858749 2 N pz 7 -0.752788 1 C px 17 -0.556491 2 N py 16 -0.438061 2 N px 20 -0.302709 3 H s Vector 12 Occ=0.000000D+00 E= 6.976264D-01 MO Center= -2.7D-01, -3.5D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.843358 1 C px 3 0.829640 1 C px 8 0.655274 1 C py 4 -0.644616 1 C py Vector 13 Occ=0.000000D+00 E= 7.359245D-01 MO Center= -4.4D-01, -5.8D-01, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.878166 1 C pz 4 0.784436 1 C py 8 -0.754597 1 C py 3 0.607534 1 C px 7 -0.580503 1 C px 20 0.539090 3 H s 15 -0.313480 2 N s 5 -0.296313 1 C pz 17 0.226129 2 N py 6 0.176476 1 C s Vector 14 Occ=0.000000D+00 E= 8.411778D-01 MO Center= -6.8D-02, -9.2D-02, -9.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.047428 3 H s 6 -0.638261 1 C s 9 0.601716 1 C pz 5 -0.445076 1 C pz 20 -0.414436 3 H s 18 -0.328572 2 N pz 14 -0.255761 2 N pz 17 -0.242085 2 N py 4 -0.235619 1 C py 15 0.218616 2 N s Vector 15 Occ=0.000000D+00 E= 8.792764D-01 MO Center= -6.6D-03, -1.8D-02, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.172949 1 C s 20 -1.111517 3 H s 5 0.973999 1 C pz 18 0.849726 2 N pz 19 0.641154 3 H s 9 -0.620686 1 C pz 15 -0.618094 2 N s 17 0.395508 2 N py 16 0.312920 2 N px 4 0.221016 1 C py Vector 16 Occ=0.000000D+00 E= 1.128027D+00 MO Center= 1.9D-01, 2.3D-01, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.942074 2 N px 12 -0.822491 2 N px 17 -0.731971 2 N py 13 0.639058 2 N py 7 -0.367824 1 C px 8 0.285792 1 C py Vector 17 Occ=0.000000D+00 E= 1.139928D+00 MO Center= 3.0D-01, 3.7D-01, 5.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.728131 2 N py 18 0.709647 2 N pz 6 0.694616 1 C s 14 -0.679362 2 N pz 13 -0.660485 2 N py 16 0.570432 2 N px 12 -0.517673 2 N px 9 0.453032 1 C pz 15 -0.369548 2 N s 5 -0.282997 1 C pz center of mass -------------- x = -0.01936942 y = -0.04893057 z = -0.06825791 moments of inertia (a.u.) ------------------ 35.688281135453 -5.498898443307 -9.256137840476 -5.498898443307 33.044024208700 -11.668677968780 -9.256137840476 -11.668677968780 11.311713039595 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032721 0.114666 0.114666 -0.262052 1 0 1 0 -0.034331 0.313394 0.313394 -0.661120 1 0 0 1 -0.914283 0.735859 0.735859 -2.386001 2 2 0 0 -8.721978 -5.446856 -5.446856 2.171734 2 1 1 0 -0.165458 -1.463736 -1.463736 2.762014 2 1 0 1 -0.473544 -2.559367 -2.559367 4.645190 2 0 2 0 -8.796672 -6.158859 -6.158859 3.521046 2 0 1 1 -0.599642 -3.238721 -3.238721 5.877800 2 0 0 2 -7.103234 -12.916850 -12.916850 18.730466 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.461108 -0.610347 -0.904566 -0.031235 -0.040775 0.067503 2 N 0.357773 0.428603 0.855733 0.004824 0.006550 -0.040162 3 H 0.000181 0.000740 -2.948741 0.026412 0.034225 -0.027342 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.866155 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 102.9 Time prior to 1st pass: 102.9 #quartets = 3.071D+03 #integrals = 2.279D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8384812034 -1.17D+02 7.43D-03 2.13D-02 103.1 d= 0,ls=0.0,diis 2 -92.8426118905 -4.13D-03 1.72D-03 6.43D-04 103.2 d= 0,ls=0.0,diis 3 -92.8424006523 2.11D-04 1.29D-03 2.86D-03 103.2 d= 0,ls=0.0,diis 4 -92.8427023578 -3.02D-04 2.86D-04 8.79D-05 103.3 d= 0,ls=0.0,diis 5 -92.8427129570 -1.06D-05 6.20D-05 2.25D-06 103.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8427133067 -3.50D-07 7.36D-06 1.76D-08 103.4 d= 0,ls=0.0,diis 7 -92.8427133105 -3.88D-09 1.01D-06 8.69D-11 103.4 Total DFT energy = -92.842713310536 One electron energy = -171.805142585191 Coulomb energy = 67.693038440732 Exchange-Corr. energy = -12.519308275530 Nuclear repulsion energy = 23.788699109453 Numeric. integr. density = 13.999999998685 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428717D+01 MO Center= 2.3D-01, 2.7D-01, 3.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984774 2 N s Vector 2 Occ=2.000000D+00 E=-1.018176D+01 MO Center= -2.9D-01, -3.8D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984692 1 C s Vector 3 Occ=2.000000D+00 E=-9.678749D-01 MO Center= 2.6D-02, 1.7D-02, 7.9D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522532 2 N s 11 0.194279 2 N s 10 -0.191962 2 N s 2 0.176448 1 C s 1 -0.154413 1 C s Vector 4 Occ=2.000000D+00 E=-5.369979D-01 MO Center= -1.2D-01, -1.6D-01, -8.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437516 1 C s 15 -0.392241 2 N s 5 -0.290826 1 C pz 19 0.257021 3 H s 20 0.199132 3 H s 9 -0.162600 1 C pz Vector 5 Occ=2.000000D+00 E=-3.952140D-01 MO Center= 1.4D-01, 1.6D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466117 2 N s 6 -0.310779 1 C s 13 0.284545 2 N py 17 0.248935 2 N py 12 0.221754 2 N px 5 -0.203985 1 C pz 16 0.193821 2 N px Vector 6 Occ=2.000000D+00 E=-3.726006D-01 MO Center= -2.0D-04, -1.7D-02, 1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.309181 2 N px 16 0.281626 2 N px 3 0.276045 1 C px 7 0.240060 1 C px 13 -0.240663 2 N py 17 -0.219214 2 N py 4 -0.214873 1 C py 8 -0.186861 1 C py Vector 7 Occ=2.000000D+00 E=-3.415359D-01 MO Center= -5.4D-02, -8.8D-02, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403500 2 N pz 18 0.362196 2 N pz 15 0.293938 2 N s 6 0.277799 1 C s 4 -0.275160 1 C py 3 -0.215070 1 C px 8 -0.179518 1 C py Vector 8 Occ=0.000000D+00 E=-8.314769D-02 MO Center= -6.7D-02, -9.8D-02, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662190 1 C s 20 -0.631951 3 H s 17 0.289989 2 N py 18 -0.290782 2 N pz 13 0.236376 2 N py 14 -0.226287 2 N pz 19 -0.227268 3 H s 16 0.223262 2 N px 8 -0.187354 1 C py 12 0.182077 2 N px Vector 9 Occ=0.000000D+00 E= 3.432912D-02 MO Center= -8.7D-02, -1.3D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.541274 1 C px 16 -0.494136 2 N px 8 -0.421320 1 C py 17 0.384631 2 N py 3 0.314792 1 C px 12 -0.310980 2 N px 4 -0.245030 1 C py 13 0.242063 2 N py Vector 10 Occ=0.000000D+00 E= 1.363863D-01 MO Center= -5.4D-02, -7.6D-02, -9.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.446340 3 H s 9 0.903832 1 C pz 6 -0.862689 1 C s 8 -0.431394 1 C py 18 -0.382882 2 N pz 5 0.376946 1 C pz 7 -0.328143 1 C px 17 0.227760 2 N py 16 0.174045 2 N px 4 -0.172755 1 C py Vector 11 Occ=0.000000D+00 E= 3.486367D-01 MO Center= -3.5D-01, -4.6D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.492248 2 N s 6 2.274398 1 C s 9 1.454426 1 C pz 8 1.215132 1 C py 7 0.958157 1 C px 18 0.746030 2 N pz 17 0.633976 2 N py 16 0.499795 2 N px 20 -0.151607 3 H s Vector 12 Occ=0.000000D+00 E= 6.977748D-01 MO Center= -3.1D-01, -4.1D-01, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.840448 1 C px 3 0.828019 1 C px 8 0.654199 1 C py 4 -0.644525 1 C py Vector 13 Occ=0.000000D+00 E= 7.428231D-01 MO Center= -4.9D-01, -6.5D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.946778 1 C pz 4 0.735409 1 C py 8 -0.720262 1 C py 20 0.638158 3 H s 3 0.568454 1 C px 7 -0.552635 1 C px 5 -0.470811 1 C pz 17 0.213530 2 N py 15 -0.205288 2 N s 2 -0.191584 1 C s Vector 14 Occ=0.000000D+00 E= 8.473079D-01 MO Center= 3.5D-02, 4.0D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.214011 3 H s 19 -1.013943 3 H s 6 -0.855581 1 C s 5 -0.627101 1 C pz 18 -0.479194 2 N pz 9 0.387103 1 C pz 15 0.386249 2 N s 17 -0.305766 2 N py 4 -0.247528 1 C py 16 -0.242061 2 N px Vector 15 Occ=0.000000D+00 E= 8.809429D-01 MO Center= -3.1D-02, -5.3D-02, -4.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.243165 1 C s 15 -0.826205 2 N s 5 0.754011 1 C pz 18 0.729073 2 N pz 19 -0.721978 3 H s 17 0.605362 2 N py 9 -0.532635 1 C pz 16 0.477379 2 N px 4 0.354520 1 C py 3 0.282337 1 C px Vector 16 Occ=0.000000D+00 E= 1.127097D+00 MO Center= 2.3D-01, 2.8D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.947304 2 N px 12 -0.821428 2 N px 17 -0.737372 2 N py 13 0.639391 2 N py 7 -0.380379 1 C px 8 0.296085 1 C py Vector 17 Occ=0.000000D+00 E= 1.133714D+00 MO Center= 1.6D-01, 1.9D-01, 4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.234384 2 N pz 14 -0.991848 2 N pz 2 0.403690 1 C s 8 0.355132 1 C py 7 0.276044 1 C px 15 -0.259002 2 N s 20 0.252320 3 H s 19 -0.248111 3 H s center of mass -------------- x = -0.02194418 y = -0.05853699 z = -0.11202422 moments of inertia (a.u.) ------------------ 32.849408239417 -7.779979243364 -9.385067334687 -7.779979243364 29.118124805686 -11.807121919536 -9.385067334687 -11.807121919536 16.001869050043 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.029836 0.133542 0.133542 -0.296920 1 0 1 0 -0.028983 0.380995 0.380995 -0.790973 1 0 0 1 -0.859337 1.058715 1.058715 -2.976767 2 2 0 0 -8.877072 -5.975471 -5.975471 3.073870 2 1 1 0 -0.301853 -2.104429 -2.104429 3.907004 2 1 0 1 -0.573356 -2.649169 -2.649169 4.724982 2 0 2 0 -9.015487 -6.997327 -6.997327 4.979168 2 0 1 1 -0.728473 -3.359472 -3.359472 5.990472 2 0 0 2 -6.889081 -11.431194 -11.431194 15.973307 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.547499 -0.726125 -0.810397 -0.011634 -0.016246 0.119512 2 N 0.426839 0.509288 0.690604 -0.020233 -0.025152 -0.077462 3 H 0.000205 0.000760 -2.948611 0.031868 0.041397 -0.042050 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.842713 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 103.6 Time prior to 1st pass: 103.6 #quartets = 3.072D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8128660138 -1.17D+02 8.93D-03 2.91D-02 103.8 d= 0,ls=0.0,diis 2 -92.8184950576 -5.63D-03 2.26D-03 1.02D-03 103.8 d= 0,ls=0.0,diis 3 -92.8181377274 3.57D-04 1.70D-03 4.70D-03 103.8 d= 0,ls=0.0,diis 4 -92.8186343097 -4.97D-04 3.91D-04 1.36D-04 103.9 d= 0,ls=0.0,diis 5 -92.8186512204 -1.69D-05 8.60D-05 4.20D-06 103.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8186519092 -6.89D-07 9.07D-06 2.23D-08 104.0 d= 0,ls=0.0,diis 7 -92.8186519143 -5.07D-09 1.34D-06 1.47D-10 104.0 Total DFT energy = -92.818651914282 One electron energy = -171.682886746730 Coulomb energy = 67.619315279905 Exchange-Corr. energy = -12.504071948562 Nuclear repulsion energy = 23.748991501104 Numeric. integr. density = 13.999999426951 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429147D+01 MO Center= 2.6D-01, 3.1D-01, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984793 2 N s Vector 2 Occ=2.000000D+00 E=-1.018346D+01 MO Center= -3.3D-01, -4.4D-01, -3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984712 1 C s Vector 3 Occ=2.000000D+00 E=-9.776838D-01 MO Center= 3.1D-02, 2.0D-02, -3.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522186 2 N s 11 0.193651 2 N s 10 -0.192063 2 N s 2 0.175260 1 C s 1 -0.153072 1 C s Vector 4 Occ=2.000000D+00 E=-5.161241D-01 MO Center= -1.1D-01, -1.5D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.427582 2 N s 6 0.421492 1 C s 5 -0.282465 1 C pz 19 0.243708 3 H s 20 0.218389 3 H s 9 -0.169717 1 C pz Vector 5 Occ=2.000000D+00 E=-4.031862D-01 MO Center= 1.6D-01, 1.9D-01, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.494216 2 N s 6 -0.353745 1 C s 13 0.283256 2 N py 17 0.241977 2 N py 12 0.220918 2 N px 5 -0.197562 1 C pz 16 0.188399 2 N px Vector 6 Occ=2.000000D+00 E=-3.763095D-01 MO Center= 1.1D-02, -6.9D-03, -3.3D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.312547 2 N px 16 0.287682 2 N px 3 0.272022 1 C px 13 -0.243940 2 N py 7 0.232357 1 C px 17 -0.224534 2 N py 4 -0.212316 1 C py 8 -0.181355 1 C py Vector 7 Occ=2.000000D+00 E=-3.363397D-01 MO Center= -9.6D-02, -1.4D-01, 7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.388209 1 C s 14 0.367330 2 N pz 18 0.347215 2 N pz 4 -0.290099 1 C py 3 -0.227228 1 C px 15 0.225804 2 N s 8 -0.165460 1 C py Vector 8 Occ=0.000000D+00 E=-9.651282D-02 MO Center= -3.1D-02, -5.2D-02, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.661467 3 H s 6 0.608134 1 C s 18 -0.350121 2 N pz 14 -0.281048 2 N pz 19 -0.245827 3 H s 17 0.236043 2 N py 13 0.195192 2 N py 16 0.180565 2 N px 4 -0.150659 1 C py Vector 9 Occ=0.000000D+00 E= 3.602105D-02 MO Center= -1.0D-01, -1.5D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.542551 1 C px 16 -0.488838 2 N px 8 -0.423458 1 C py 17 0.381538 2 N py 3 0.319413 1 C px 12 -0.308344 2 N px 4 -0.249301 1 C py 13 0.240662 2 N py Vector 10 Occ=0.000000D+00 E= 1.059053D-01 MO Center= -1.0D-01, -1.4D-01, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.178984 3 H s 9 0.902283 1 C pz 6 -0.612547 1 C s 5 0.406671 1 C pz 18 -0.408290 2 N pz 8 -0.344237 1 C py 7 -0.259231 1 C px 17 0.188906 2 N py 14 -0.186050 2 N pz 4 -0.154651 1 C py Vector 11 Occ=0.000000D+00 E= 3.591388D-01 MO Center= -4.1D-01, -5.4D-01, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.500168 2 N s 6 2.394872 1 C s 8 1.426125 1 C py 7 1.124623 1 C px 9 1.101880 1 C pz 17 0.722134 2 N py 18 0.608703 2 N pz 16 0.569998 2 N px 20 -0.418363 3 H s Vector 12 Occ=0.000000D+00 E= 6.989538D-01 MO Center= -3.5D-01, -4.7D-01, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.838426 1 C px 3 0.826066 1 C px 8 0.654394 1 C py 4 -0.644747 1 C py Vector 13 Occ=0.000000D+00 E= 7.440646D-01 MO Center= -4.8D-01, -6.3D-01, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.048929 1 C pz 20 0.839306 3 H s 5 -0.666314 1 C pz 8 -0.625930 1 C py 4 0.620417 1 C py 3 0.477265 1 C px 7 -0.477562 1 C px 19 -0.264038 3 H s 2 -0.180852 1 C s 17 0.171940 2 N py Vector 14 Occ=0.000000D+00 E= 8.353323D-01 MO Center= -5.4D-02, -7.9D-02, -8.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.093448 1 C s 20 -1.024525 3 H s 19 0.795468 3 H s 5 0.590490 1 C pz 4 0.524142 1 C py 15 -0.503855 2 N s 17 0.493987 2 N py 18 0.450718 2 N pz 3 0.415274 1 C px 16 0.390274 2 N px Vector 15 Occ=0.000000D+00 E= 8.911098D-01 MO Center= 2.5D-02, 2.1D-02, -6.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.038628 1 C s 15 -0.935269 2 N s 19 -0.932797 3 H s 17 0.659893 2 N py 18 0.636560 2 N pz 5 0.600485 1 C pz 16 0.521711 2 N px 20 0.454217 3 H s 8 0.402263 1 C py 9 -0.377391 1 C pz Vector 16 Occ=0.000000D+00 E= 1.116376D+00 MO Center= 2.2D-01, 2.5D-01, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.183257 2 N pz 14 -0.986281 2 N pz 8 0.326511 1 C py 9 -0.274741 1 C pz 7 0.251965 1 C px 17 -0.242081 2 N py 13 0.236990 2 N py 2 0.196085 1 C s 15 -0.176724 2 N s 16 -0.176557 2 N px Vector 17 Occ=0.000000D+00 E= 1.123308D+00 MO Center= 2.6D-01, 3.1D-01, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.948400 2 N px 12 -0.819690 2 N px 17 -0.740225 2 N py 13 0.639766 2 N py 7 -0.386777 1 C px 8 0.301878 1 C py center of mass -------------- x = -0.01975673 y = -0.06243165 z = -0.15359828 moments of inertia (a.u.) ------------------ 30.594919260331 -10.168642007513 -8.689305202439 -10.168642007513 25.740245391736 -10.895447941984 -8.689305202439 -10.895447941984 20.909829280300 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018626 0.124402 0.124402 -0.267430 1 0 1 0 -0.013076 0.415307 0.415307 -0.843690 1 0 0 1 -0.804017 1.367008 1.367008 -3.538032 2 2 0 0 -9.089298 -6.553992 -6.553992 4.018686 2 1 1 0 -0.473577 -2.787056 -2.787056 5.100535 2 1 0 1 -0.610732 -2.497765 -2.497765 4.384798 2 0 2 0 -9.308519 -7.900879 -7.900879 6.493238 2 0 1 1 -0.778833 -3.177244 -3.177244 5.575655 2 0 0 2 -6.636949 -10.062491 -10.062491 13.488033 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.620725 -0.825092 -0.699354 0.006827 0.007019 0.128867 2 N 0.493802 0.586586 0.515260 -0.038898 -0.048768 -0.079754 3 H 0.000306 0.000762 -2.948728 0.032071 0.041749 -0.049113 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.818652 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 104.2 Time prior to 1st pass: 104.2 #quartets = 3.072D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7889136278 -1.16D+02 1.02D-02 3.52D-02 104.4 d= 0,ls=0.0,diis 2 -92.7959069660 -6.99D-03 2.57D-03 1.29D-03 104.5 d= 0,ls=0.0,diis 3 -92.7954826806 4.24D-04 1.93D-03 5.68D-03 104.5 d= 0,ls=0.0,diis 4 -92.7960855977 -6.03D-04 4.68D-04 1.57D-04 104.5 d= 0,ls=0.0,diis 5 -92.7961054315 -1.98D-05 1.15D-04 7.52D-06 104.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7961067295 -1.30D-06 1.11D-05 2.83D-08 104.7 d= 0,ls=0.0,diis 7 -92.7961067362 -6.72D-09 1.64D-06 2.45D-10 104.7 Total DFT energy = -92.796106736188 One electron energy = -171.422052606464 Coulomb energy = 67.472879165860 Exchange-Corr. energy = -12.486812840191 Nuclear repulsion energy = 23.639879544606 Numeric. integr. density = 13.999999702158 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429706D+01 MO Center= 2.9D-01, 3.4D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984771 2 N s Vector 2 Occ=2.000000D+00 E=-1.018556D+01 MO Center= -3.6D-01, -4.8D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984704 1 C s Vector 3 Occ=2.000000D+00 E=-9.860897D-01 MO Center= 3.2D-02, 1.7D-02, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.527544 2 N s 10 -0.192438 2 N s 11 0.192748 2 N s 2 0.173266 1 C s 4 0.161280 1 C py 1 -0.151062 1 C s Vector 4 Occ=2.000000D+00 E=-4.967316D-01 MO Center= -9.0D-02, -1.3D-01, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.434534 2 N s 6 -0.380776 1 C s 5 0.273890 1 C pz 20 -0.240941 3 H s 19 -0.231302 3 H s 14 0.181519 2 N pz 9 0.178545 1 C pz Vector 5 Occ=2.000000D+00 E=-4.130552D-01 MO Center= 1.9D-01, 2.2D-01, 3.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.534142 2 N s 6 -0.398067 1 C s 13 0.277950 2 N py 17 0.226943 2 N py 12 0.216815 2 N px 5 -0.176734 1 C pz 16 0.176540 2 N px 2 -0.153777 1 C s Vector 6 Occ=2.000000D+00 E=-3.792756D-01 MO Center= 1.9D-02, 5.4D-04, -1.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.316022 2 N px 16 0.294614 2 N px 3 0.267411 1 C px 13 -0.247261 2 N py 17 -0.230511 2 N py 7 0.224795 1 C px 4 -0.209230 1 C py 8 -0.175885 1 C py Vector 7 Occ=2.000000D+00 E=-3.302533D-01 MO Center= -1.7D-01, -2.4D-01, -6.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.497405 1 C s 14 0.310759 2 N pz 18 0.310357 2 N pz 4 -0.302822 1 C py 3 -0.237440 1 C px 13 0.168520 2 N py 8 -0.150977 1 C py Vector 8 Occ=0.000000D+00 E=-1.071197D-01 MO Center= 4.3D-03, -7.0D-03, -7.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.710526 3 H s 6 -0.535942 1 C s 18 0.388891 2 N pz 14 0.316108 2 N pz 19 0.265989 3 H s 17 -0.175458 2 N py Vector 9 Occ=0.000000D+00 E= 3.625450D-02 MO Center= -1.3D-01, -1.8D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.541265 1 C px 16 -0.481302 2 N px 8 -0.423496 1 C py 17 0.376581 2 N py 3 0.325145 1 C px 12 -0.305440 2 N px 4 -0.254400 1 C py 13 0.238983 2 N py Vector 10 Occ=0.000000D+00 E= 7.187466D-02 MO Center= -1.5D-01, -2.1D-01, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.886640 3 H s 9 0.859301 1 C pz 18 -0.444981 2 N pz 5 0.432961 1 C pz 6 -0.406599 1 C s 8 -0.262420 1 C py 14 -0.223987 2 N pz 7 -0.194847 1 C px Vector 11 Occ=0.000000D+00 E= 3.722816D-01 MO Center= -4.6D-01, -6.0D-01, -4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.501077 2 N s 6 2.426739 1 C s 8 1.581591 1 C py 7 1.246929 1 C px 17 0.805989 2 N py 9 0.775810 1 C pz 16 0.635944 2 N px 20 -0.527930 3 H s 18 0.436370 2 N pz Vector 12 Occ=0.000000D+00 E= 7.008614D-01 MO Center= -3.9D-01, -5.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.836977 1 C px 3 0.824006 1 C px 8 0.654871 1 C py 4 -0.644723 1 C py Vector 13 Occ=0.000000D+00 E= 7.363018D-01 MO Center= -4.0D-01, -5.2D-01, -2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.101415 1 C pz 20 0.995177 3 H s 5 -0.783415 1 C pz 8 -0.468267 1 C py 4 0.463269 1 C py 19 -0.450193 3 H s 3 0.352925 1 C px 7 -0.352959 1 C px Vector 14 Occ=0.000000D+00 E= 8.388504D-01 MO Center= -1.5D-01, -2.1D-01, -4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.286067 1 C s 4 0.731860 1 C py 15 -0.705462 2 N s 17 0.706969 2 N py 20 -0.686435 3 H s 3 0.578802 1 C px 16 0.558198 2 N px 5 0.506749 1 C pz 19 0.467540 3 H s 18 0.414208 2 N pz Vector 15 Occ=0.000000D+00 E= 8.788991D-01 MO Center= -4.1D-02, -6.2D-02, -9.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.067819 3 H s 15 0.850963 2 N s 20 -0.728398 3 H s 6 -0.633340 1 C s 17 -0.538944 2 N py 5 -0.517152 1 C pz 18 -0.514314 2 N pz 8 -0.496487 1 C py 16 -0.427952 2 N px 9 0.396723 1 C pz Vector 16 Occ=0.000000D+00 E= 1.103014D+00 MO Center= 2.8D-01, 3.3D-01, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.086434 2 N pz 14 -0.966504 2 N pz 9 -0.396196 1 C pz 17 -0.395904 2 N py 13 0.307618 2 N py 16 -0.296522 2 N px 12 0.228907 2 N px 8 0.213331 1 C py 7 0.162086 1 C px Vector 17 Occ=0.000000D+00 E= 1.118519D+00 MO Center= 2.9D-01, 3.4D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.948235 2 N px 12 -0.817896 2 N px 17 -0.741922 2 N py 13 0.639940 2 N py 7 -0.391369 1 C px 8 0.306215 1 C py center of mass -------------- x = -0.02591033 y = -0.07593454 z = -0.17649653 moments of inertia (a.u.) ------------------ 28.861596281204 -12.322470815556 -7.038541666111 -12.322470815556 22.976586455908 -8.789399438980 -7.038541666111 -8.789399438980 25.339367220266 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000292 0.175454 0.175454 -0.350616 1 0 1 0 0.012315 0.519229 0.519229 -1.026142 1 0 0 1 -0.766201 1.540399 1.540399 -3.847000 2 2 0 0 -9.323980 -7.098095 -7.098095 4.872210 2 1 1 0 -0.663453 -3.425366 -3.425366 6.187279 2 1 0 1 -0.561383 -2.070855 -2.070855 3.580327 2 0 2 0 -9.635335 -8.759339 -8.759339 7.883342 2 0 1 1 -0.720561 -2.647421 -2.647421 4.574280 2 0 0 2 -6.360510 -8.859545 -8.859545 11.358580 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.687598 -0.915770 -0.552311 0.026921 0.032602 0.115832 2 N 0.539241 0.638249 0.345079 -0.053905 -0.067931 -0.061898 3 H 0.000287 0.000741 -2.948684 0.026984 0.035329 -0.053935 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.796107 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 104.9 Time prior to 1st pass: 104.9 #quartets = 3.073D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7736019114 -1.16D+02 1.11D-02 3.69D-02 105.3 d= 0,ls=0.0,diis 2 -92.7815335359 -7.93D-03 2.22D-03 1.04D-03 105.4 d= 0,ls=0.0,diis 3 -92.7812664327 2.67D-04 1.68D-03 4.04D-03 105.4 d= 0,ls=0.0,diis 4 -92.7817012387 -4.35D-04 4.07D-04 8.97D-05 105.5 d= 0,ls=0.0,diis 5 -92.7817114150 -1.02D-05 1.35D-04 1.11D-05 105.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7817134014 -1.99D-06 1.29D-05 3.57D-08 105.5 d= 0,ls=0.0,diis 7 -92.7817134097 -8.30D-09 9.33D-07 9.02D-11 105.6 Total DFT energy = -92.781713409737 One electron energy = -170.772165295709 Coulomb energy = 67.126094547665 Exchange-Corr. energy = -12.462317495724 Nuclear repulsion energy = 23.326674834031 Numeric. integr. density = 14.000000210628 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430546D+01 MO Center= 3.0D-01, 3.6D-01, 9.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984716 2 N s Vector 2 Occ=2.000000D+00 E=-1.018964D+01 MO Center= -4.0D-01, -5.3D-01, -2.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984698 1 C s Vector 3 Occ=2.000000D+00 E=-9.885492D-01 MO Center= 3.0D-02, 1.3D-02, -7.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537081 2 N s 10 -0.192652 2 N s 11 0.191539 2 N s 2 0.169928 1 C s 4 0.166619 1 C py Vector 4 Occ=2.000000D+00 E=-4.801435D-01 MO Center= -6.1D-02, -9.5D-02, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.410438 2 N s 6 -0.319115 1 C s 5 0.263539 1 C pz 20 -0.263847 3 H s 14 0.224534 2 N pz 19 -0.222584 3 H s 18 0.188904 2 N pz 9 0.185490 1 C pz Vector 5 Occ=2.000000D+00 E=-4.258536D-01 MO Center= 2.1D-01, 2.4D-01, -4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.576117 2 N s 6 -0.443528 1 C s 13 0.267881 2 N py 12 0.208987 2 N px 17 0.205859 2 N py 2 -0.164602 1 C s 16 0.159992 2 N px Vector 6 Occ=2.000000D+00 E=-3.790812D-01 MO Center= 2.7D-02, 7.9D-03, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.319218 2 N px 16 0.303346 2 N px 3 0.261178 1 C px 13 -0.250376 2 N py 17 -0.237926 2 N py 7 0.219251 1 C px 4 -0.204849 1 C py 8 -0.171966 1 C py Vector 7 Occ=2.000000D+00 E=-3.233989D-01 MO Center= -2.5D-01, -3.4D-01, -3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.587372 1 C s 4 -0.310343 1 C py 18 0.251850 2 N pz 3 -0.243432 1 C px 14 0.238499 2 N pz 13 0.206907 2 N py 17 0.195851 2 N py 12 0.165512 2 N px 16 0.157021 2 N px Vector 8 Occ=0.000000D+00 E=-1.137003D-01 MO Center= 3.3D-02, 3.1D-02, -9.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.762334 3 H s 6 -0.441126 1 C s 18 0.408684 2 N pz 14 0.331256 2 N pz 19 0.283910 3 H s Vector 9 Occ=0.000000D+00 E= 3.104162D-02 MO Center= -1.5D-01, -2.2D-01, -9.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.532969 1 C px 16 -0.467552 2 N px 8 -0.418028 1 C py 17 0.366716 2 N py 3 0.332519 1 C px 12 -0.302060 2 N px 4 -0.260807 1 C py 13 0.236916 2 N py Vector 10 Occ=0.000000D+00 E= 3.897358D-02 MO Center= -2.0D-01, -2.7D-01, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.804524 1 C pz 20 0.606408 3 H s 18 -0.476122 2 N pz 5 0.452001 1 C pz 14 -0.266452 2 N pz 6 -0.251716 1 C s 8 -0.183909 1 C py Vector 11 Occ=0.000000D+00 E= 3.828578D-01 MO Center= -4.7D-01, -6.3D-01, -2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.440527 2 N s 6 2.359482 1 C s 8 1.659532 1 C py 7 1.307834 1 C px 17 0.873817 2 N py 16 0.688628 2 N px 20 -0.526097 3 H s 9 0.458611 1 C pz 18 0.241182 2 N pz Vector 12 Occ=0.000000D+00 E= 7.040481D-01 MO Center= -4.2D-01, -5.6D-01, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.837073 1 C px 3 0.822294 1 C px 8 0.656544 1 C py 4 -0.644952 1 C py Vector 13 Occ=0.000000D+00 E= 7.269383D-01 MO Center= -3.3D-01, -4.4D-01, -3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.077694 1 C pz 20 1.047680 3 H s 5 -0.804416 1 C pz 19 -0.555333 3 H s 4 0.364305 1 C py 8 -0.335674 1 C py 3 0.274850 1 C px 7 -0.248696 1 C px 17 0.171243 2 N py 15 -0.155135 2 N s Vector 14 Occ=0.000000D+00 E= 8.228978D-01 MO Center= -1.5D-01, -2.1D-01, -2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161014 1 C s 15 -0.915635 2 N s 17 0.821642 2 N py 4 0.693357 1 C py 16 0.650319 2 N px 5 0.646996 1 C pz 3 0.552577 1 C px 9 -0.533138 1 C pz 18 0.434372 2 N pz 19 -0.284089 3 H s Vector 15 Occ=0.000000D+00 E= 8.713020D-01 MO Center= -2.3D-01, -3.1D-01, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.064962 3 H s 20 -0.954545 3 H s 8 -0.470124 1 C py 4 0.427955 1 C py 7 -0.364825 1 C px 6 0.360209 1 C s 3 0.332256 1 C px 9 0.288967 1 C pz 2 -0.267605 1 C s 18 -0.260706 2 N pz Vector 16 Occ=0.000000D+00 E= 1.093502D+00 MO Center= 2.8D-01, 3.3D-01, 3.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.998173 2 N pz 14 0.921210 2 N pz 2 0.506113 1 C s 17 0.447348 2 N py 9 0.399128 1 C pz 16 0.337365 2 N px 6 -0.289192 1 C s 13 -0.289008 2 N py 12 -0.214216 2 N px Vector 17 Occ=0.000000D+00 E= 1.111467D+00 MO Center= 3.0D-01, 3.6D-01, 9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.943394 2 N px 12 -0.816059 2 N px 17 -0.739941 2 N py 13 0.640068 2 N py 7 -0.387807 1 C px 8 0.304170 1 C py center of mass -------------- x = -0.03644870 y = -0.09378298 z = -0.19022655 moments of inertia (a.u.) ------------------ 28.093977783844 -14.252648700399 -4.702350196941 -14.252648700399 21.265240655640 -5.822454777252 -4.702350196941 -5.822454777252 29.313672797966 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.020420 0.256701 0.256701 -0.492981 1 0 1 0 0.038912 0.653101 0.653101 -1.267290 1 0 0 1 -0.746809 1.642683 1.642683 -4.032175 2 2 0 0 -9.566405 -7.602540 -7.602540 5.638676 2 1 1 0 -0.847275 -4.009587 -4.009587 7.171899 2 1 0 1 -0.415918 -1.430066 -1.430066 2.444215 2 0 2 0 -9.969930 -9.561810 -9.561810 9.153689 2 0 1 1 -0.540526 -1.845774 -1.845774 3.151022 2 0 0 2 -6.112503 -7.962961 -7.962961 9.813420 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.748125 -0.997749 -0.387132 0.030240 0.037205 0.078276 2 N 0.570780 0.674078 0.177044 -0.047258 -0.059900 -0.020459 3 H 0.000304 0.000656 -2.948691 0.017018 0.022694 -0.057817 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.781713 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 105.8 Time prior to 1st pass: 105.8 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7670381087 -1.16D+02 1.16D-02 3.74D-02 105.9 d= 0,ls=0.0,diis 2 -92.7754579730 -8.42D-03 2.11D-03 9.97D-04 106.0 d= 0,ls=0.0,diis 3 -92.7752724969 1.85D-04 1.55D-03 3.30D-03 106.0 d= 0,ls=0.0,diis 4 -92.7756285233 -3.56D-04 3.60D-04 6.99D-05 106.0 d= 0,ls=0.0,diis 5 -92.7756360423 -7.52D-06 1.25D-04 8.90D-06 106.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7756376826 -1.64D-06 1.58D-05 6.51D-08 106.1 d= 0,ls=0.0,diis 7 -92.7756376970 -1.44D-08 2.04D-06 4.49D-10 106.1 Total DFT energy = -92.775637697011 One electron energy = -170.345760821809 Coulomb energy = 66.901424390579 Exchange-Corr. energy = -12.449749449452 Nuclear repulsion energy = 23.118448183670 Numeric. integr. density = 14.000000441762 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431040D+01 MO Center= 3.1D-01, 3.6D-01, 1.6D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984680 2 N s Vector 2 Occ=2.000000D+00 E=-1.019213D+01 MO Center= -4.2D-01, -5.6D-01, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.898923D-01 MO Center= 2.5D-02, 4.3D-03, -1.0D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546743 2 N s 10 -0.193161 2 N s 11 0.190324 2 N s 2 0.167140 1 C s 4 0.167394 1 C py 13 -0.150950 2 N py Vector 4 Occ=2.000000D+00 E=-4.681111D-01 MO Center= -2.5D-02, -5.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.302924 3 H s 14 -0.276979 2 N pz 5 -0.261974 1 C pz 18 -0.253029 2 N pz 15 -0.243938 2 N s 19 0.226726 3 H s 9 -0.187535 1 C pz 6 0.155061 1 C s Vector 5 Occ=2.000000D+00 E=-4.379656D-01 MO Center= 2.1D-01, 2.4D-01, -7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.666593 2 N s 6 -0.517368 1 C s 13 0.251985 2 N py 12 0.197392 2 N px 17 0.180998 2 N py 2 -0.179727 1 C s 1 0.150020 1 C s Vector 6 Occ=2.000000D+00 E=-3.785721D-01 MO Center= 3.0D-02, 9.0D-03, -4.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321266 2 N px 16 0.310162 2 N px 3 0.256407 1 C px 13 -0.252664 2 N py 17 -0.243931 2 N py 7 0.214654 1 C px 4 -0.201645 1 C py 8 -0.168814 1 C py Vector 7 Occ=2.000000D+00 E=-3.175558D-01 MO Center= -3.2D-01, -4.3D-01, -7.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.648994 1 C s 4 -0.312196 1 C py 3 -0.244862 1 C px 13 0.232515 2 N py 17 0.229697 2 N py 12 0.185239 2 N px 16 0.183300 2 N px 18 0.177825 2 N pz 14 0.159192 2 N pz Vector 8 Occ=0.000000D+00 E=-1.135680D-01 MO Center= 2.9D-02, 2.8D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.817993 3 H s 18 0.394443 2 N pz 6 -0.341085 1 C s 14 0.314441 2 N pz 19 0.297924 3 H s 15 -0.196443 2 N s 9 0.187380 1 C pz 5 0.152904 1 C pz Vector 9 Occ=0.000000D+00 E= 1.690289D-02 MO Center= -2.1D-01, -3.0D-01, -7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.751988 1 C pz 18 -0.521251 2 N pz 5 0.452501 1 C pz 20 0.321581 3 H s 14 -0.315004 2 N pz Vector 10 Occ=0.000000D+00 E= 2.763139D-02 MO Center= -1.7D-01, -2.4D-01, -7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.526712 1 C px 16 -0.457488 2 N px 8 -0.414237 1 C py 17 0.359787 2 N py 3 0.338171 1 C px 12 -0.298785 2 N px 4 -0.265955 1 C py 13 0.234978 2 N py Vector 11 Occ=0.000000D+00 E= 3.904481D-01 MO Center= -4.8D-01, -6.4D-01, -1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.388158 2 N s 6 2.281240 1 C s 8 1.686372 1 C py 7 1.328543 1 C px 17 0.910495 2 N py 16 0.716606 2 N px 20 -0.459303 3 H s 13 0.156018 2 N py 9 0.154157 1 C pz Vector 12 Occ=0.000000D+00 E= 7.070867D-01 MO Center= -4.5D-01, -6.0D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.836798 1 C px 3 0.820515 1 C px 8 0.658091 1 C py 4 -0.645282 1 C py Vector 13 Occ=0.000000D+00 E= 7.207607D-01 MO Center= -2.7D-01, -3.6D-01, -4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.067768 3 H s 9 1.000705 1 C pz 5 -0.776291 1 C pz 19 -0.627574 3 H s 4 0.330749 1 C py 8 -0.256869 1 C py 3 0.248525 1 C px 17 0.235063 2 N py 15 -0.219021 2 N s 7 -0.187077 1 C px Vector 14 Occ=0.000000D+00 E= 7.898408D-01 MO Center= -2.4D-01, -3.2D-01, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.803659 1 C s 15 -0.754765 2 N s 9 -0.708265 1 C pz 5 0.691267 1 C pz 17 0.669798 2 N py 4 0.580533 1 C py 16 0.531495 2 N px 19 -0.490669 3 H s 3 0.466861 1 C px 18 0.317677 2 N pz Vector 15 Occ=0.000000D+00 E= 8.785446D-01 MO Center= -2.7D-01, -3.5D-01, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.906917 3 H s 20 -0.899650 3 H s 6 0.655784 1 C s 4 0.611549 1 C py 3 0.478044 1 C px 8 -0.381227 1 C py 7 -0.296532 1 C px 18 -0.292770 2 N pz 17 0.280067 2 N py 9 0.220246 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091666D+00 MO Center= 1.9D-01, 2.1D-01, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.897792 2 N pz 2 0.821982 1 C s 14 0.823636 2 N pz 6 -0.468018 1 C s 17 0.463123 2 N py 16 0.350828 2 N px 9 0.341696 1 C pz 13 -0.264735 2 N py 12 -0.195913 2 N px Vector 17 Occ=0.000000D+00 E= 1.106336D+00 MO Center= 3.1D-01, 3.6D-01, 1.6D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.939144 2 N px 12 -0.814673 2 N px 17 -0.738593 2 N py 13 0.640707 2 N py 7 -0.385295 1 C px 8 0.303013 1 C py center of mass -------------- x = -0.05093832 y = -0.11644015 z = -0.20068976 moments of inertia (a.u.) ------------------ 27.760023133522 -15.419085016092 -1.721550055589 -15.419085016092 20.344529275948 -2.033772842334 -1.721550055589 -2.033772842334 31.719410831198 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.028450 0.358579 0.358579 -0.688708 1 0 1 0 0.050476 0.811869 0.811869 -1.573263 1 0 0 1 -0.755465 1.708857 1.708857 -4.173178 2 2 0 0 -9.737206 -7.923856 -7.923856 6.110506 2 1 1 0 -0.988629 -4.388835 -4.388835 7.789040 2 1 0 1 -0.185478 -0.591970 -0.591970 0.998463 2 0 2 0 -10.213271 -10.089697 -10.089697 9.966124 2 0 1 1 -0.251983 -0.791702 -0.791702 1.331421 2 0 0 2 -5.894688 -7.424029 -7.424029 8.953369 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.791307 -1.057715 -0.207766 0.035410 0.044219 0.042569 2 N 0.579840 0.681758 0.003147 -0.040393 -0.051738 0.019868 3 H 0.000255 0.000726 -2.948610 0.004982 0.007519 -0.062437 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.775638 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 106.3 Time prior to 1st pass: 106.3 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7703994728 -1.16D+02 1.18D-02 3.63D-02 106.8 d= 0,ls=0.0,diis 2 -92.7788631582 -8.46D-03 2.01D-03 9.34D-04 106.8 d= 0,ls=0.0,diis 3 -92.7787342741 1.29D-04 1.44D-03 2.75D-03 106.8 d= 0,ls=0.0,diis 4 -92.7790304007 -2.96D-04 2.89D-04 5.63D-05 106.9 d= 0,ls=0.0,diis 5 -92.7790369936 -6.59D-06 7.93D-05 2.66D-06 106.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7790374861 -4.92D-07 1.96D-05 1.66D-07 106.9 d= 0,ls=0.0,diis 7 -92.7790375184 -3.23D-08 2.99D-06 9.96D-10 107.0 Total DFT energy = -92.779037518359 One electron energy = -170.052662613738 Coulomb energy = 66.753390421493 Exchange-Corr. energy = -12.444580972645 Nuclear repulsion energy = 22.964815646531 Numeric. integr. density = 14.000000282412 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431170D+01 MO Center= 3.0D-01, 3.5D-01, -9.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984674 2 N s Vector 2 Occ=2.000000D+00 E=-1.019425D+01 MO Center= -4.3D-01, -5.8D-01, -1.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984639 1 C s Vector 3 Occ=2.000000D+00 E=-9.876465D-01 MO Center= 1.7D-02, -8.0D-03, -1.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556522 2 N s 10 -0.193881 2 N s 11 0.189101 2 N s 2 0.164783 1 C s 4 0.163528 1 C py 13 -0.150735 2 N py Vector 4 Occ=2.000000D+00 E=-4.713345D-01 MO Center= 8.3D-02, 8.4D-02, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.310783 3 H s 14 0.300297 2 N pz 18 0.280109 2 N pz 19 -0.214505 3 H s 5 0.201793 1 C pz 6 0.172488 1 C s 15 -0.154594 2 N s Vector 5 Occ=2.000000D+00 E=-4.377013D-01 MO Center= 1.2D-01, 1.2D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.681056 2 N s 6 -0.505663 1 C s 13 0.205939 2 N py 12 0.163986 2 N px 2 -0.157278 1 C s 10 -0.151862 2 N s 17 0.150077 2 N py Vector 6 Occ=2.000000D+00 E=-3.765006D-01 MO Center= 2.7D-02, 3.5D-03, -6.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321827 2 N px 16 0.315371 2 N px 3 0.252997 1 C px 13 -0.253872 2 N py 17 -0.248779 2 N py 7 0.211761 1 C px 4 -0.199563 1 C py 8 -0.167042 1 C py Vector 7 Occ=2.000000D+00 E=-3.133811D-01 MO Center= -3.6D-01, -4.9D-01, 6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682035 1 C s 4 -0.306454 1 C py 17 0.247963 2 N py 13 0.244797 2 N py 3 -0.240132 1 C px 16 0.197285 2 N px 12 0.194482 2 N px Vector 8 Occ=0.000000D+00 E=-1.080133D-01 MO Center= -1.8D-02, -3.2D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.850149 3 H s 18 0.341329 2 N pz 19 0.301948 3 H s 15 -0.283413 2 N s 9 0.270641 1 C pz 14 0.263126 2 N pz 6 -0.246619 1 C s 5 0.228181 1 C pz Vector 9 Occ=0.000000D+00 E= 7.844496D-03 MO Center= -1.9D-01, -2.7D-01, -6.0D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.689816 1 C pz 18 -0.574868 2 N pz 5 0.423315 1 C pz 14 -0.361039 2 N pz Vector 10 Occ=0.000000D+00 E= 2.471820D-02 MO Center= -1.8D-01, -2.6D-01, -3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.520946 1 C px 16 -0.450191 2 N px 8 -0.410942 1 C py 17 0.355116 2 N py 3 0.342201 1 C px 12 -0.295605 2 N px 4 -0.269939 1 C py 13 0.233179 2 N py Vector 11 Occ=0.000000D+00 E= 3.937167D-01 MO Center= -4.8D-01, -6.4D-01, 3.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.331354 2 N s 6 2.197023 1 C s 8 1.661474 1 C py 7 1.308251 1 C px 17 0.915225 2 N py 16 0.719261 2 N px 20 -0.364688 3 H s 18 -0.164909 2 N pz 13 0.160693 2 N py Vector 12 Occ=0.000000D+00 E= 7.100189D-01 MO Center= -4.6D-01, -6.2D-01, -7.9D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.836730 1 C px 3 0.818876 1 C px 8 0.660024 1 C py 4 -0.645934 1 C py Vector 13 Occ=0.000000D+00 E= 7.192811D-01 MO Center= -2.2D-01, -3.0D-01, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.077260 3 H s 9 0.889285 1 C pz 5 -0.721695 1 C pz 19 -0.687778 3 H s 4 0.342861 1 C py 17 0.299423 2 N py 15 -0.260972 2 N s 3 0.258653 1 C px 8 -0.238386 1 C py 16 0.237632 2 N px Vector 14 Occ=0.000000D+00 E= 7.613921D-01 MO Center= -3.4D-01, -4.6D-01, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.830262 1 C pz 5 -0.736246 1 C pz 4 -0.532885 1 C py 15 0.533325 2 N s 6 -0.526946 1 C s 17 -0.497308 2 N py 19 0.474716 3 H s 3 -0.432357 1 C px 16 -0.395727 2 N px 20 -0.287869 3 H s Vector 15 Occ=0.000000D+00 E= 8.816280D-01 MO Center= -2.3D-01, -3.1D-01, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.874408 3 H s 19 0.826336 3 H s 6 0.684753 1 C s 4 0.651362 1 C py 3 0.510112 1 C px 18 -0.407900 2 N pz 17 0.329801 2 N py 8 -0.308478 1 C py 16 0.253504 2 N px 7 -0.240369 1 C px Vector 16 Occ=0.000000D+00 E= 1.094338D+00 MO Center= 5.5D-02, 4.1D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.071955 1 C s 18 -0.782635 2 N pz 14 0.691351 2 N pz 6 -0.633639 1 C s 17 0.462113 2 N py 16 0.351727 2 N px 13 -0.249440 2 N py 9 0.248174 1 C pz 12 -0.185458 2 N px Vector 17 Occ=0.000000D+00 E= 1.102990D+00 MO Center= 3.0D-01, 3.5D-01, -9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.934219 2 N px 12 -0.813884 2 N px 17 -0.736933 2 N py 13 0.642018 2 N py 7 -0.381161 1 C px 8 0.300671 1 C py center of mass -------------- x = -0.06747176 y = -0.14184432 z = -0.20854726 moments of inertia (a.u.) ------------------ 28.052569044946 -15.777568451970 1.546733172287 -15.777568451970 20.427793143493 2.126314518730 1.546733172287 2.126314518730 32.465824304720 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.020017 0.465992 0.465992 -0.911967 1 0 1 0 0.041569 0.978959 0.978959 -1.916348 1 0 0 1 -0.784462 1.747284 1.747284 -4.279029 2 2 0 0 -9.810764 -8.041006 -8.041006 6.271247 2 1 1 0 -1.050718 -4.534087 -4.534087 8.017457 2 1 0 1 0.090403 0.337003 0.337003 -0.583603 2 0 2 0 -10.320843 -10.307271 -10.307271 10.293699 2 0 1 1 0.095679 0.380083 0.380083 -0.664487 2 0 0 2 -5.767908 -7.336005 -7.336005 8.904103 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.816537 -1.095317 -0.021044 0.033410 0.042119 0.011404 2 N 0.569567 0.664980 -0.172022 -0.027016 -0.035414 0.056421 3 H 0.000289 0.000693 -2.948610 -0.006395 -0.006705 -0.067825 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.779038 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 107.1 Time prior to 1st pass: 107.1 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7825270897 -1.15D+02 1.14D-02 3.21D-02 107.6 d= 0,ls=0.0,diis 2 -92.7904215578 -7.89D-03 1.54D-03 6.49D-04 107.6 d= 0,ls=0.0,diis 3 -92.7904515887 -3.00D-05 1.08D-03 9.64D-04 107.7 d= 0,ls=0.0,diis 4 -92.7905479875 -9.64D-05 3.32D-04 1.51D-04 107.7 d= 0,ls=0.0,diis 5 -92.7905644905 -1.65D-05 7.86D-05 3.24D-06 107.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7905650208 -5.30D-07 2.04D-05 1.56D-07 107.8 d= 0,ls=0.0,diis 7 -92.7905650536 -3.28D-08 4.56D-06 2.20D-09 107.8 Total DFT energy = -92.790565053622 One electron energy = -169.419379985632 Coulomb energy = 66.435390668899 Exchange-Corr. energy = -12.431122745968 Nuclear repulsion energy = 22.624547009079 Numeric. integr. density = 13.999999854422 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431264D+01 MO Center= 2.9D-01, 3.4D-01, -1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.020001D+01 MO Center= -4.4D-01, -5.9D-01, 9.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984641 1 C s Vector 3 Occ=2.000000D+00 E=-9.758691D-01 MO Center= 9.7D-03, -1.8D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567712 2 N s 10 -0.194658 2 N s 11 0.187821 2 N s 2 0.161468 1 C s 4 0.153060 1 C py Vector 4 Occ=2.000000D+00 E=-4.876425D-01 MO Center= 1.3D-01, 1.4D-01, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.319377 2 N s 6 0.315019 1 C s 14 0.295275 2 N pz 20 -0.278929 3 H s 18 0.263788 2 N pz 19 -0.199538 3 H s Vector 5 Occ=2.000000D+00 E=-4.267282D-01 MO Center= 5.7D-02, 4.3D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593346 2 N s 6 -0.434260 1 C s 13 0.182235 2 N py 14 0.164687 2 N pz 5 0.155957 1 C pz 18 0.155706 2 N pz Vector 6 Occ=2.000000D+00 E=-3.699260D-01 MO Center= 2.2D-02, -4.1D-03, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.321120 2 N px 16 0.321218 2 N px 13 -0.254205 2 N py 17 -0.254283 2 N py 3 0.249104 1 C px 7 0.212113 1 C px 4 -0.197185 1 C py 8 -0.167909 1 C py Vector 7 Occ=2.000000D+00 E=-3.113049D-01 MO Center= -3.7D-01, -5.0D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684350 1 C s 4 -0.290055 1 C py 17 0.257763 2 N py 13 0.249507 2 N py 3 -0.226869 1 C px 16 0.204706 2 N px 12 0.197879 2 N px 5 0.158173 1 C pz Vector 8 Occ=0.000000D+00 E=-9.967751D-02 MO Center= -9.9D-02, -1.4D-01, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.825250 3 H s 9 0.362268 1 C pz 15 -0.358045 2 N s 5 0.300382 1 C pz 19 0.290057 3 H s 18 0.256471 2 N pz 14 0.185723 2 N pz 6 -0.167780 1 C s Vector 9 Occ=0.000000D+00 E= 8.062213D-03 MO Center= -1.4D-01, -2.0D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.618159 2 N pz 9 0.599168 1 C pz 14 -0.391941 2 N pz 5 0.361640 1 C pz 20 -0.307434 3 H s 15 0.192863 2 N s Vector 10 Occ=0.000000D+00 E= 1.633284D-02 MO Center= -1.9D-01, -2.8D-01, 2.5D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.509448 1 C px 16 -0.438898 2 N px 8 -0.403285 1 C py 3 0.346217 1 C px 17 0.347427 2 N py 12 -0.292021 2 N px 4 -0.274068 1 C py 13 0.231162 2 N py Vector 11 Occ=0.000000D+00 E= 3.880840D-01 MO Center= -4.4D-01, -6.0D-01, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.199714 2 N s 6 2.051111 1 C s 8 1.555722 1 C py 7 1.224186 1 C px 17 0.888027 2 N py 16 0.696817 2 N px 9 -0.423984 1 C pz 18 -0.355435 2 N pz 20 -0.266149 3 H s 13 0.165420 2 N py Vector 12 Occ=0.000000D+00 E= 7.131746D-01 MO Center= -4.7D-01, -6.3D-01, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.837719 1 C px 3 0.817773 1 C px 8 0.663136 1 C py 4 -0.647343 1 C py Vector 13 Occ=0.000000D+00 E= 7.243368D-01 MO Center= -2.0D-01, -2.8D-01, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.045504 3 H s 9 0.755196 1 C pz 19 -0.720761 3 H s 5 -0.641646 1 C pz 4 0.419864 1 C py 17 0.326037 2 N py 3 0.321254 1 C px 8 -0.314378 1 C py 16 0.259116 2 N px 7 -0.235787 1 C px Vector 14 Occ=0.000000D+00 E= 7.401085D-01 MO Center= -4.3D-01, -5.8D-01, -7.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.906030 1 C pz 5 -0.794803 1 C pz 4 -0.511484 1 C py 3 -0.418634 1 C px 19 0.347639 3 H s 17 -0.297651 2 N py 8 0.278045 1 C py 6 -0.264178 1 C s 15 0.257573 2 N s 16 -0.238110 2 N px Vector 15 Occ=0.000000D+00 E= 8.687712D-01 MO Center= -1.8D-01, -2.5D-01, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.896331 3 H s 19 0.821585 3 H s 4 0.612514 1 C py 6 0.499767 1 C s 18 -0.482735 2 N pz 3 0.480084 1 C px 8 -0.288624 1 C py 5 -0.276825 1 C pz 14 0.257829 2 N pz 13 0.238769 2 N py Vector 16 Occ=0.000000D+00 E= 1.098932D+00 MO Center= -1.1D-01, -1.7D-01, -7.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.281352 1 C s 6 -0.916354 1 C s 18 -0.657213 2 N pz 14 0.559788 2 N pz 17 0.338526 2 N py 16 0.255075 2 N px 19 -0.185581 3 H s 9 0.181476 1 C pz 20 0.176952 3 H s 13 -0.172299 2 N py Vector 17 Occ=0.000000D+00 E= 1.099102D+00 MO Center= 2.9D-01, 3.4D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.924302 2 N px 12 -0.813634 2 N px 17 -0.731146 2 N py 13 0.643814 2 N py 7 -0.367345 1 C px 8 0.290888 1 C py center of mass -------------- x = -0.08431059 y = -0.16624477 z = -0.20972309 moments of inertia (a.u.) ------------------ 29.530360145544 -15.696947160402 4.834825336369 -15.696947160402 21.905242710526 6.316486982651 4.834825336369 6.316486982651 32.309434913783 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.003670 0.567802 0.567802 -1.139273 1 0 1 0 0.013080 1.129475 1.129475 -2.245870 1 0 0 1 -0.812075 1.741308 1.741308 -4.294692 2 2 0 0 -9.809293 -8.037954 -8.037954 6.266616 2 1 1 0 -1.017018 -4.527124 -4.527124 8.037230 2 1 0 1 0.362691 1.270836 1.270836 -2.178981 2 0 2 0 -10.305507 -10.330887 -10.330887 10.356268 2 0 1 1 0.440515 1.564248 1.564248 -2.687980 2 0 0 2 -5.809946 -7.749358 -7.749358 9.688770 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.831594 -1.118625 0.173400 0.007332 0.009319 -0.002553 2 N 0.549977 0.637891 -0.340914 0.007923 0.008363 0.075392 3 H 0.000449 0.000644 -2.948696 -0.015256 -0.017681 -0.072840 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.790565 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 108.0 Time prior to 1st pass: 108.0 #quartets = 3.037D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7964320655 -1.15D+02 1.08D-02 2.66D-02 108.3 d= 0,ls=0.0,diis 2 -92.8033775295 -6.95D-03 1.34D-03 6.27D-04 108.3 d= 0,ls=0.0,diis 3 -92.8034864810 -1.09D-04 7.02D-04 1.78D-04 108.3 d= 0,ls=0.0,diis 4 -92.8035102294 -2.37D-05 3.05D-04 5.24D-05 108.4 d= 0,ls=0.0,diis 5 -92.8035145845 -4.36D-06 1.22D-04 2.66D-05 108.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8035174767 -2.89D-06 2.04D-05 1.37D-07 108.4 d= 0,ls=0.0,diis 7 -92.8035175062 -2.94D-08 4.68D-06 2.29D-09 108.5 Total DFT energy = -92.803517506191 One electron energy = -168.438992779236 Coulomb energy = 65.942147330761 Exchange-Corr. energy = -12.409331932392 Nuclear repulsion energy = 22.102659874675 Numeric. integr. density = 14.000000813555 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431384D+01 MO Center= 2.8D-01, 3.2D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984670 2 N s Vector 2 Occ=2.000000D+00 E=-1.020952D+01 MO Center= -4.4D-01, -6.0D-01, 2.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984678 1 C s Vector 3 Occ=2.000000D+00 E=-9.555231D-01 MO Center= 5.1D-03, -2.6D-02, -1.8D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579831 2 N s 10 -0.195846 2 N s 11 0.187002 2 N s 2 0.156714 1 C s Vector 4 Occ=2.000000D+00 E=-5.082594D-01 MO Center= 1.2D-01, 1.3D-01, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.369751 1 C s 15 -0.359497 2 N s 14 0.298144 2 N pz 18 0.252224 2 N pz 20 -0.251015 3 H s 19 -0.198575 3 H s 2 0.155934 1 C s Vector 5 Occ=2.000000D+00 E=-4.135190D-01 MO Center= 1.9D-02, -7.6D-03, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529008 2 N s 6 -0.404772 1 C s 14 0.191396 2 N pz 18 0.184872 2 N pz 13 0.178113 2 N py 20 -0.161687 3 H s 17 0.158037 2 N py Vector 6 Occ=2.000000D+00 E=-3.594955D-01 MO Center= 1.7D-02, -1.2D-02, -9.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.327975 2 N px 12 0.319789 2 N px 17 -0.260749 2 N py 13 -0.254242 2 N py 3 0.244501 1 C px 7 0.214890 1 C px 4 -0.194376 1 C py 8 -0.170840 1 C py Vector 7 Occ=2.000000D+00 E=-3.110818D-01 MO Center= -3.4D-01, -4.7D-01, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662584 1 C s 17 0.264988 2 N py 4 -0.260419 1 C py 13 0.251283 2 N py 5 0.220128 1 C pz 16 0.210467 2 N px 3 -0.202975 1 C px 12 0.199300 2 N px Vector 8 Occ=0.000000D+00 E=-9.310731D-02 MO Center= -1.8D-01, -2.5D-01, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.725082 3 H s 9 0.432845 1 C pz 15 -0.393683 2 N s 5 0.346966 1 C pz 19 0.261351 3 H s 18 0.158063 2 N pz Vector 9 Occ=0.000000D+00 E= 2.684997D-03 MO Center= -2.0D-01, -2.9D-01, 4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.493363 1 C px 16 -0.423363 2 N px 8 -0.392233 1 C py 3 0.350171 1 C px 17 0.336574 2 N py 12 -0.287826 2 N px 4 -0.278391 1 C py 13 0.228823 2 N py Vector 10 Occ=0.000000D+00 E= 1.785076D-02 MO Center= -7.6D-02, -1.2D-01, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.639465 2 N pz 20 0.622080 3 H s 9 -0.484073 1 C pz 14 0.397579 2 N pz 15 -0.355117 2 N s 5 -0.279138 1 C pz 17 0.198316 2 N py 16 0.169447 2 N px Vector 11 Occ=0.000000D+00 E= 3.722320D-01 MO Center= -3.9D-01, -5.3D-01, 2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.984527 2 N s 6 1.844372 1 C s 8 1.377116 1 C py 7 1.082877 1 C px 17 0.825542 2 N py 9 -0.648481 1 C pz 16 0.646622 2 N px 18 -0.525955 2 N pz 20 -0.198369 3 H s 14 -0.173475 2 N pz Vector 12 Occ=0.000000D+00 E= 7.160483D-01 MO Center= -4.7D-01, -6.4D-01, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.838255 1 C px 3 0.816921 1 C px 8 0.666429 1 C py 4 -0.649467 1 C py Vector 13 Occ=0.000000D+00 E= 7.254712D-01 MO Center= -4.2D-01, -5.7D-01, -1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.661065 1 C py 8 -0.564071 1 C py 9 -0.562722 1 C pz 3 0.535247 1 C px 5 0.525651 1 C pz 7 -0.458819 1 C px 19 -0.458202 3 H s 20 0.402040 3 H s 17 0.228159 2 N py 16 0.183760 2 N px Vector 14 Occ=0.000000D+00 E= 7.350142D-01 MO Center= -3.4D-01, -4.6D-01, -3.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.996491 1 C pz 5 -0.892090 1 C pz 20 0.779546 3 H s 19 -0.489593 3 H s 4 0.309240 1 C py 8 -0.282187 1 C py 3 0.229407 1 C px 7 -0.205976 1 C px 17 0.191180 2 N py 16 0.150972 2 N px Vector 15 Occ=0.000000D+00 E= 8.415720D-01 MO Center= -1.0D-01, -1.4D-01, -9.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.003643 3 H s 19 -0.910768 3 H s 4 -0.493620 1 C py 18 0.441537 2 N pz 3 -0.387840 1 C px 13 -0.297568 2 N py 8 0.282403 1 C py 5 0.249491 1 C pz 12 -0.240992 2 N px 14 -0.239958 2 N pz Vector 16 Occ=0.000000D+00 E= 1.094579D+00 MO Center= 2.8D-01, 3.2D-01, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.909136 2 N px 12 -0.813182 2 N px 17 -0.722795 2 N py 13 0.646506 2 N py 7 -0.345910 1 C px 8 0.275001 1 C py Vector 17 Occ=0.000000D+00 E= 1.105217D+00 MO Center= -3.0D-01, -4.2D-01, 4.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.450419 1 C s 6 -1.413097 1 C s 18 -0.397135 2 N pz 14 0.369712 2 N pz 20 0.344119 3 H s 19 -0.297908 3 H s 9 0.235302 1 C pz 15 0.235484 2 N s center of mass -------------- x = -0.09924314 y = -0.18854142 z = -0.20157182 moments of inertia (a.u.) ------------------ 32.274060894362 -15.235591951582 7.994142421499 -15.235591951582 24.835291180117 10.353697930985 7.994142421499 10.353697930985 31.369124728084 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.036996 0.651929 0.651929 -1.340854 1 0 1 0 -0.027273 1.259828 1.259828 -2.546929 1 0 0 1 -0.831498 1.676470 1.676470 -4.184437 2 2 0 0 -9.746064 -7.930624 -7.930624 6.115184 2 1 1 0 -0.895676 -4.382847 -4.382847 7.870017 2 1 0 1 0.587463 2.157384 2.157384 -3.727305 2 0 2 0 -10.184370 -10.182938 -10.182938 10.181505 2 0 1 1 0.725520 2.694809 2.694809 -4.664098 2 0 0 2 -6.011205 -8.654225 -8.654225 11.297246 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.835563 -1.128128 0.377112 -0.030493 -0.038633 0.011976 2 N 0.524567 0.603024 -0.499752 0.051007 0.062676 0.063957 3 H 0.000552 0.000671 -2.948848 -0.020514 -0.024043 -0.075933 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.803518 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 108.6 Time prior to 1st pass: 108.6 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8095097749 -1.15D+02 9.72D-03 2.03D-02 108.8 d= 0,ls=0.0,diis 2 -92.8150688636 -5.56D-03 1.15D-03 5.45D-04 108.9 d= 0,ls=0.0,diis 3 -92.8151462642 -7.74D-05 7.12D-04 3.25D-04 108.9 d= 0,ls=0.0,diis 4 -92.8151586387 -1.24D-05 4.30D-04 2.26D-04 108.9 d= 0,ls=0.0,diis 5 -92.8151830599 -2.44D-05 1.11D-04 9.95D-06 109.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8151845200 -1.46D-06 1.69D-05 7.90D-08 109.0 d= 0,ls=0.0,diis 7 -92.8151845399 -1.99D-08 3.40D-06 1.24D-09 109.0 Total DFT energy = -92.815184539860 One electron energy = -167.787869665178 Coulomb energy = 65.619614078535 Exchange-Corr. energy = -12.398720770281 Nuclear repulsion energy = 21.751791817064 Numeric. integr. density = 14.000000721705 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431284D+01 MO Center= 2.6D-01, 2.9D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984659 2 N s Vector 2 Occ=2.000000D+00 E=-1.021604D+01 MO Center= -4.3D-01, -5.8D-01, 3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984711 1 C s Vector 3 Occ=2.000000D+00 E=-9.374671D-01 MO Center= 2.2D-03, -2.9D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.590908 2 N s 10 -0.197887 2 N s 11 0.187758 2 N s 2 0.152143 1 C s Vector 4 Occ=2.000000D+00 E=-5.317362D-01 MO Center= 1.0D-01, 1.0D-01, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.377275 1 C s 15 -0.347121 2 N s 14 0.309751 2 N pz 18 0.250174 2 N pz 20 -0.227347 3 H s 19 -0.206661 3 H s 2 0.161625 1 C s Vector 5 Occ=2.000000D+00 E=-4.002690D-01 MO Center= -1.2D-02, -4.8D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.489291 2 N s 6 -0.405352 1 C s 14 0.196453 2 N pz 18 0.190332 2 N pz 13 0.185515 2 N py 17 0.175357 2 N py 20 -0.158277 3 H s 12 0.151976 2 N px Vector 6 Occ=2.000000D+00 E=-3.507240D-01 MO Center= 1.5D-02, -1.6D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.334284 2 N px 12 0.319300 2 N px 17 -0.267146 2 N py 13 -0.255171 2 N py 3 0.240008 1 C px 7 0.215174 1 C px 4 -0.191795 1 C py 8 -0.171953 1 C py Vector 7 Occ=2.000000D+00 E=-3.113373D-01 MO Center= -3.0D-01, -4.2D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.643951 1 C s 5 0.277986 1 C pz 17 0.268430 2 N py 13 0.248798 2 N py 4 -0.217279 1 C py 16 0.213679 2 N px 12 0.197759 2 N px 9 0.176819 1 C pz 3 -0.168358 1 C px Vector 8 Occ=0.000000D+00 E=-8.870126D-02 MO Center= -2.2D-01, -3.1D-01, -3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.609301 3 H s 9 0.442703 1 C pz 15 -0.403860 2 N s 5 0.342198 1 C pz 19 0.230810 3 H s 8 0.211539 1 C py 4 0.207872 1 C py 7 0.177444 1 C px 3 0.172608 1 C px Vector 9 Occ=0.000000D+00 E=-7.225259D-03 MO Center= -2.0D-01, -2.9D-01, 9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.482916 1 C px 16 -0.411262 2 N px 8 -0.385919 1 C py 3 0.352844 1 C px 17 0.328650 2 N py 4 -0.281971 1 C py 12 -0.282825 2 N px 13 0.226014 2 N py Vector 10 Occ=0.000000D+00 E= 3.849646D-02 MO Center= -5.1D-02, -8.2D-02, -7.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.863307 3 H s 18 0.635366 2 N pz 15 -0.527575 2 N s 9 -0.400676 1 C pz 14 0.375747 2 N pz 17 0.239909 2 N py 5 -0.217311 1 C pz 16 0.203769 2 N px Vector 11 Occ=0.000000D+00 E= 3.587749D-01 MO Center= -3.4D-01, -4.6D-01, 2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.801443 2 N s 6 1.692494 1 C s 8 1.205625 1 C py 7 0.947598 1 C px 9 -0.836585 1 C pz 17 0.740307 2 N py 18 -0.685171 2 N pz 16 0.578612 2 N px 14 -0.221347 2 N pz 20 -0.200399 3 H s Vector 12 Occ=0.000000D+00 E= 7.188868D-01 MO Center= -4.6D-01, -6.2D-01, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.836943 1 C px 3 0.815778 1 C px 8 0.668828 1 C py 4 -0.651911 1 C py Vector 13 Occ=0.000000D+00 E= 7.199400D-01 MO Center= -4.5D-01, -6.1D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.693678 1 C pz 5 0.680017 1 C pz 4 0.594756 1 C py 8 -0.579373 1 C py 3 0.488174 1 C px 7 -0.476140 1 C px 19 -0.314119 3 H s 20 0.208442 3 H s Vector 14 Occ=0.000000D+00 E= 7.414078D-01 MO Center= -4.1D-01, -5.5D-01, 2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.876042 1 C pz 5 0.826412 1 C pz 4 -0.533873 1 C py 8 0.499936 1 C py 20 -0.487589 3 H s 3 -0.410968 1 C px 7 0.382906 1 C px 19 0.313571 3 H s 15 -0.166157 2 N s 17 -0.155485 2 N py Vector 15 Occ=0.000000D+00 E= 8.265228D-01 MO Center= -1.1D-02, -2.1D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.152633 3 H s 19 -1.044847 3 H s 18 0.323175 2 N pz 4 -0.320987 1 C py 13 -0.305209 2 N py 15 -0.298701 2 N s 3 -0.255287 1 C px 12 -0.248175 2 N px 14 -0.225158 2 N pz 2 -0.212633 1 C s Vector 16 Occ=0.000000D+00 E= 1.091340D+00 MO Center= 2.6D-01, 2.9D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.896910 2 N px 12 -0.812622 2 N px 17 -0.716770 2 N py 13 0.649408 2 N py 7 -0.329612 1 C px 8 0.263405 1 C py Vector 17 Occ=0.000000D+00 E= 1.109940D+00 MO Center= -2.8D-01, -3.9D-01, 4.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.740432 1 C s 2 -1.396179 1 C s 20 -0.507349 3 H s 17 0.436742 2 N py 15 -0.415542 2 N s 19 0.403591 3 H s 9 -0.373367 1 C pz 16 0.349256 2 N px 13 -0.285698 2 N py 12 -0.230457 2 N px center of mass -------------- x = -0.10702793 y = -0.19976414 z = -0.18461057 moments of inertia (a.u.) ------------------ 35.389123624652 -13.847241957457 10.591523527001 -13.847241957457 28.601876854319 13.674615877529 10.591523527001 13.674615877529 28.517233253727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.065159 0.690353 0.690353 -1.445865 1 0 1 0 -0.061069 1.318686 1.318686 -2.698440 1 0 0 1 -0.862965 1.546117 1.546117 -3.955200 2 2 0 0 -9.607331 -7.597084 -7.597084 5.586838 2 1 1 0 -0.719579 -3.965768 -3.965768 7.211958 2 1 0 1 0.732640 2.881041 2.881041 -5.029443 2 0 2 0 -9.960302 -9.662448 -9.662448 9.364593 2 0 1 1 0.911374 3.625500 3.625500 -6.339626 2 0 0 2 -6.261189 -9.951709 -9.951709 13.642229 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.809082 -1.096509 0.583560 -0.053448 -0.067819 0.039496 2 N 0.486849 0.554283 -0.643943 0.075665 0.093824 0.036171 3 H 0.000690 0.000634 -2.948955 -0.022217 -0.026005 -0.075667 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.815185 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 109.2 Time prior to 1st pass: 109.2 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8287879272 -1.15D+02 8.50D-03 1.68D-02 109.4 d= 0,ls=0.0,diis 2 -92.8331227641 -4.33D-03 8.47D-04 3.16D-04 109.5 d= 0,ls=0.0,diis 3 -92.8331918341 -6.91D-05 4.40D-04 3.37D-05 109.5 d= 0,ls=0.0,diis 4 -92.8331927044 -8.70D-07 2.08D-04 4.93D-05 109.5 d= 0,ls=0.0,diis 5 -92.8331983476 -5.64D-06 4.64D-05 3.55D-06 109.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8331987314 -3.84D-07 1.26D-05 6.23D-08 109.6 d= 0,ls=0.0,diis 7 -92.8331987437 -1.23D-08 2.34D-06 7.05D-10 109.6 Total DFT energy = -92.833198743738 One electron energy = -168.670465797546 Coulomb energy = 66.080229095403 Exchange-Corr. energy = -12.429124355631 Nuclear repulsion energy = 22.186162314035 Numeric. integr. density = 14.000000104598 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430712D+01 MO Center= 2.3D-01, 2.6D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984676 2 N s Vector 2 Occ=2.000000D+00 E=-1.020630D+01 MO Center= -3.8D-01, -5.2D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984654 1 C s Vector 3 Occ=2.000000D+00 E=-9.403717D-01 MO Center= -2.1D-03, -3.3D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596779 2 N s 10 -0.200378 2 N s 11 0.190806 2 N s 2 0.153429 1 C s Vector 4 Occ=2.000000D+00 E=-5.562918D-01 MO Center= 1.0D-01, 1.1D-01, -6.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.333492 2 N pz 6 0.325754 1 C s 15 -0.318006 2 N s 18 0.261368 2 N pz 19 -0.222039 3 H s 20 -0.212305 3 H s 2 0.154447 1 C s Vector 5 Occ=2.000000D+00 E=-3.894968D-01 MO Center= 4.5D-03, -2.6D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.456558 2 N s 6 -0.380351 1 C s 13 0.220377 2 N py 17 0.216797 2 N py 12 0.180097 2 N px 16 0.177149 2 N px 14 0.173055 2 N pz 18 0.168980 2 N pz Vector 6 Occ=2.000000D+00 E=-3.537018D-01 MO Center= 2.0D-02, -7.2D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.337776 2 N px 12 0.322005 2 N px 17 -0.271280 2 N py 13 -0.258615 2 N py 3 0.236612 1 C px 7 0.204466 1 C px 4 -0.190026 1 C py 8 -0.164212 1 C py Vector 7 Occ=2.000000D+00 E=-3.101515D-01 MO Center= -3.0D-01, -4.2D-01, 4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689415 1 C s 5 0.319307 1 C pz 17 0.249581 2 N py 13 0.226333 2 N py 16 0.199176 2 N px 9 0.187831 1 C pz 12 0.180345 2 N px 4 -0.174419 1 C py Vector 8 Occ=0.000000D+00 E=-7.768083D-02 MO Center= -1.8D-01, -2.5D-01, -3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.596452 3 H s 15 -0.440152 2 N s 9 0.393384 1 C pz 5 0.282345 1 C pz 8 0.257529 1 C py 4 0.252938 1 C py 19 0.222999 3 H s 7 0.213893 1 C px 3 0.208211 1 C px 17 -0.156802 2 N py Vector 9 Occ=0.000000D+00 E= 2.706198D-03 MO Center= -1.9D-01, -2.7D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.494993 1 C px 16 -0.416104 2 N px 8 -0.397543 1 C py 3 0.352643 1 C px 17 0.334180 2 N py 4 -0.283217 1 C py 12 -0.277132 2 N px 13 0.222571 2 N py Vector 10 Occ=0.000000D+00 E= 6.268397D-02 MO Center= -6.7D-02, -9.9D-02, -8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.982006 3 H s 15 -0.643232 2 N s 18 0.620308 2 N pz 9 -0.400525 1 C pz 14 0.345055 2 N pz 17 0.277288 2 N py 16 0.233838 2 N px 5 -0.208800 1 C pz Vector 11 Occ=0.000000D+00 E= 3.782004D-01 MO Center= -3.3D-01, -4.5D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.899581 2 N s 6 1.818739 1 C s 8 1.163556 1 C py 9 -1.115502 1 C pz 7 0.914447 1 C px 18 -0.859986 2 N pz 17 0.668370 2 N py 16 0.521337 2 N px 20 -0.267358 3 H s 14 -0.242560 2 N pz Vector 12 Occ=0.000000D+00 E= 7.210357D-01 MO Center= -4.0D-01, -5.4D-01, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.822082 1 C pz 9 -0.811975 1 C pz 8 -0.480931 1 C py 4 0.473327 1 C py 7 -0.400863 1 C px 3 0.394937 1 C px 19 -0.290776 3 H s 18 0.173546 2 N pz 20 0.163625 3 H s Vector 13 Occ=0.000000D+00 E= 7.239039D-01 MO Center= -4.0D-01, -5.5D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.834985 1 C px 3 0.814311 1 C px 8 0.670619 1 C py 4 -0.654014 1 C py Vector 14 Occ=0.000000D+00 E= 7.647387D-01 MO Center= -3.5D-01, -4.7D-01, 3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.707274 1 C pz 4 0.682146 1 C py 9 0.585540 1 C pz 3 0.535148 1 C px 8 -0.526956 1 C py 7 -0.412696 1 C px 17 0.262485 2 N py 18 -0.245511 2 N pz 20 0.229997 3 H s 16 0.206399 2 N px Vector 15 Occ=0.000000D+00 E= 8.294192D-01 MO Center= 4.2D-03, -9.9D-04, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.186547 3 H s 19 1.098297 3 H s 9 -0.294236 1 C pz 13 0.272166 2 N py 18 -0.266768 2 N pz 4 0.239019 1 C py 2 0.235122 1 C s 12 0.222552 2 N px 14 0.220930 2 N pz 3 0.193029 1 C px Vector 16 Occ=0.000000D+00 E= 1.091773D+00 MO Center= 2.3D-01, 2.6D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.900678 2 N px 12 -0.811991 2 N px 17 -0.723371 2 N py 13 0.652141 2 N py 7 -0.338132 1 C px 8 0.271563 1 C py Vector 17 Occ=0.000000D+00 E= 1.112344D+00 MO Center= 1.6D-01, 1.7D-01, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.456102 1 C s 17 0.908905 2 N py 2 -0.731226 1 C s 16 0.723533 2 N px 13 -0.665527 2 N py 9 -0.545223 1 C pz 12 -0.531530 2 N px 20 -0.533554 3 H s 15 -0.477403 2 N s 19 0.412974 3 H s center of mass -------------- x = -0.09583306 y = -0.18208190 z = -0.15469461 moments of inertia (a.u.) ------------------ 36.494042294052 -10.819723420745 11.375641298012 -10.819723420745 31.179181744126 14.671748072792 11.375641298012 14.671748072792 22.285416126676 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.061837 0.616369 0.616369 -1.294575 1 0 1 0 -0.055687 1.201922 1.201922 -2.459532 1 0 0 1 -0.953186 1.298943 1.298943 -3.551071 2 2 0 0 -9.374467 -6.870429 -6.870429 4.366390 2 1 1 0 -0.553930 -3.099568 -3.099568 5.645206 2 1 0 1 0.783487 3.135822 3.135822 -5.488156 2 0 2 0 -9.648356 -8.497911 -8.497911 7.347466 2 0 1 1 0.981837 3.968832 3.968832 -6.955827 2 0 0 2 -6.399531 -11.191621 -11.191621 15.983712 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.716300 -0.975122 0.760812 -0.042206 -0.053460 0.040630 2 N 0.428931 0.484368 -0.738129 0.064181 0.079159 0.033751 3 H 0.000709 0.000622 -2.949045 -0.021976 -0.025699 -0.074381 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.833199 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 109.8 Time prior to 1st pass: 109.8 #quartets = 3.035D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8450343358 -1.15D+02 7.19D-03 1.28D-02 110.1 d= 0,ls=0.0,diis 2 -92.8481675119 -3.13D-03 7.58D-04 2.49D-04 110.2 d= 0,ls=0.0,diis 3 -92.8482136823 -4.62D-05 4.07D-04 7.10D-05 110.2 d= 0,ls=0.0,diis 4 -92.8482141221 -4.40D-07 2.46D-04 7.81D-05 110.2 d= 0,ls=0.0,diis 5 -92.8482223564 -8.23D-06 5.83D-05 2.70D-06 110.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8482227301 -3.74D-07 1.07D-05 4.61D-08 110.3 d= 0,ls=0.0,diis 7 -92.8482227393 -9.17D-09 1.58D-06 3.22D-10 110.4 Total DFT energy = -92.848222739287 One electron energy = -169.311278553603 Coulomb energy = 66.414172468128 Exchange-Corr. energy = -12.452844371722 Nuclear repulsion energy = 22.501727717911 Numeric. integr. density = 13.999999369418 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430324D+01 MO Center= 1.9D-01, 2.2D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984657 2 N s Vector 2 Occ=2.000000D+00 E=-1.019885D+01 MO Center= -3.2D-01, -4.4D-01, 4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984622 1 C s Vector 3 Occ=2.000000D+00 E=-9.395148D-01 MO Center= -3.0D-03, -3.2D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601365 2 N s 10 -0.202985 2 N s 11 0.194649 2 N s 2 0.153899 1 C s Vector 4 Occ=2.000000D+00 E=-5.807357D-01 MO Center= 9.4D-02, 9.9D-02, -7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.350063 2 N pz 15 -0.295977 2 N s 6 0.285567 1 C s 18 0.268974 2 N pz 19 -0.233061 3 H s 20 -0.193191 3 H s Vector 5 Occ=2.000000D+00 E=-3.803089D-01 MO Center= 1.8D-02, -7.0D-03, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.405307 2 N s 6 -0.340624 1 C s 17 0.254109 2 N py 13 0.250431 2 N py 16 0.207827 2 N px 12 0.204899 2 N px 4 0.163950 1 C py Vector 6 Occ=2.000000D+00 E=-3.553972D-01 MO Center= 2.5D-02, 1.4D-03, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.341840 2 N px 12 0.324622 2 N px 17 -0.276264 2 N py 13 -0.262349 2 N py 3 0.232479 1 C px 7 0.194637 1 C px 4 -0.187879 1 C py 8 -0.157298 1 C py Vector 7 Occ=2.000000D+00 E=-3.093167D-01 MO Center= -2.8D-01, -3.9D-01, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.727682 1 C s 5 0.345464 1 C pz 17 0.224198 2 N py 13 0.199694 2 N py 9 0.191438 1 C pz 16 0.179576 2 N px 12 0.159687 2 N px Vector 8 Occ=0.000000D+00 E=-6.277470D-02 MO Center= -1.4D-01, -2.0D-01, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589029 3 H s 15 -0.464866 2 N s 9 0.340246 1 C pz 8 0.300769 1 C py 4 0.287788 1 C py 7 0.248780 1 C px 3 0.236168 1 C px 5 0.213891 1 C pz 19 0.212801 3 H s 17 -0.197117 2 N py Vector 9 Occ=0.000000D+00 E= 9.490908D-03 MO Center= -1.7D-01, -2.4D-01, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.503868 1 C px 16 -0.417645 2 N px 8 -0.407208 1 C py 3 0.352696 1 C px 17 0.337522 2 N py 4 -0.285036 1 C py 12 -0.271177 2 N px 13 0.219154 2 N py Vector 10 Occ=0.000000D+00 E= 7.984285D-02 MO Center= -7.1D-02, -1.0D-01, -9.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.085368 3 H s 15 -0.748009 2 N s 18 0.596005 2 N pz 9 -0.378279 1 C pz 14 0.313040 2 N pz 17 0.299499 2 N py 16 0.252045 2 N px 5 -0.203689 1 C pz 8 -0.167178 1 C py 13 0.154698 2 N py Vector 11 Occ=0.000000D+00 E= 3.913166D-01 MO Center= -3.0D-01, -4.1D-01, 4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.948205 2 N s 6 1.907844 1 C s 9 -1.383494 1 C pz 8 1.056100 1 C py 18 -1.016430 2 N pz 7 0.830282 1 C px 17 0.572023 2 N py 16 0.445228 2 N px 20 -0.347592 3 H s 14 -0.252441 2 N pz Vector 12 Occ=0.000000D+00 E= 7.184675D-01 MO Center= -3.4D-01, -4.5D-01, 2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.846717 1 C pz 9 -0.757034 1 C pz 8 -0.465824 1 C py 4 0.425724 1 C py 7 -0.389178 1 C px 19 -0.363391 3 H s 3 0.358275 1 C px 20 0.268751 3 H s 18 0.228083 2 N pz Vector 13 Occ=0.000000D+00 E= 7.286290D-01 MO Center= -3.4D-01, -4.7D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.832160 1 C px 3 0.812546 1 C px 8 0.672529 1 C py 4 -0.656677 1 C py Vector 14 Occ=0.000000D+00 E= 7.777596D-01 MO Center= -2.9D-01, -4.0D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.741456 1 C py 3 0.589575 1 C px 5 -0.574630 1 C pz 8 -0.542801 1 C py 7 -0.434730 1 C px 18 -0.385754 2 N pz 20 -0.371940 3 H s 6 0.308627 1 C s 17 0.276593 2 N py 19 0.277020 3 H s Vector 15 Occ=0.000000D+00 E= 8.414175D-01 MO Center= -8.3D-03, -2.2D-02, -1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.075884 3 H s 20 -1.063345 3 H s 9 -0.496019 1 C pz 5 0.408522 1 C pz 14 0.275570 2 N pz 2 0.251653 1 C s 6 -0.208747 1 C s 13 0.206749 2 N py 15 0.175638 2 N s 12 0.171712 2 N px Vector 16 Occ=0.000000D+00 E= 1.091117D+00 MO Center= 2.0D-01, 2.2D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.901894 2 N px 12 -0.810733 2 N px 17 -0.728887 2 N py 13 0.655212 2 N py 7 -0.343429 1 C px 8 0.277548 1 C py Vector 17 Occ=0.000000D+00 E= 1.105461D+00 MO Center= 3.2D-01, 3.7D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.003062 2 N py 16 0.803778 2 N px 13 -0.779787 2 N py 12 -0.626466 2 N px 6 0.597442 1 C s 9 -0.530262 1 C pz 18 -0.409266 2 N pz 15 -0.346332 2 N s 20 -0.332563 3 H s 19 0.268436 3 H s center of mass -------------- x = -0.07960166 y = -0.15744854 z = -0.12055914 moments of inertia (a.u.) ------------------ 38.105453431689 -7.864307438531 11.252992220805 -7.864307438531 34.239866870035 14.507161167211 11.252992220805 14.507161167211 16.199144554114 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.059611 0.507827 0.507827 -1.075265 1 0 1 0 -0.052438 1.037135 1.037135 -2.126707 1 0 0 1 -1.027095 1.031451 1.031451 -3.089997 2 2 0 0 -9.154602 -6.161680 -6.161680 3.168758 2 1 1 0 -0.383505 -2.242347 -2.242347 4.101188 2 1 0 1 0.751575 3.124526 3.124526 -5.497476 2 0 2 0 -9.345276 -7.348000 -7.348000 5.350725 2 0 1 1 0.945914 3.971806 3.971806 -6.997698 2 0 0 2 -6.582132 -12.564358 -12.564358 18.546583 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.608490 -0.833682 0.929245 -0.034734 -0.043928 0.045703 2 N 0.367851 0.410673 -0.816614 0.054216 0.066591 0.023824 3 H 0.000717 0.000677 -2.949168 -0.019482 -0.022663 -0.069527 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.848223 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 110.5 Time prior to 1st pass: 110.5 #quartets = 3.034D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8579022280 -1.16D+02 5.79D-03 8.85D-03 110.8 d= 0,ls=0.0,diis 2 -92.8599594849 -2.06D-03 6.32D-04 1.61D-04 110.9 d= 0,ls=0.0,diis 3 -92.8599866330 -2.71D-05 3.79D-04 6.29D-05 110.9 d= 0,ls=0.0,diis 4 -92.8599867775 -1.44D-07 2.24D-04 6.75D-05 110.9 d= 0,ls=0.0,diis 5 -92.8599941752 -7.40D-06 3.58D-05 8.16D-07 111.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8599942933 -1.18D-07 7.80D-06 2.81D-08 111.0 d= 0,ls=0.0,diis 7 -92.8599942984 -5.13D-09 1.03D-06 1.57D-10 111.0 Total DFT energy = -92.859994298398 One electron energy = -169.952108078002 Coulomb energy = 66.746413948116 Exchange-Corr. energy = -12.475087331119 Nuclear repulsion energy = 22.820787162607 Numeric. integr. density = 13.999999775841 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430038D+01 MO Center= 1.6D-01, 1.8D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984627 2 N s Vector 2 Occ=2.000000D+00 E=-1.019098D+01 MO Center= -2.5D-01, -3.5D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.393555D-01 MO Center= 1.4D-04, -2.6D-02, -2.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603775 2 N s 10 -0.205346 2 N s 11 0.198704 2 N s 5 -0.161461 1 C pz 2 0.155046 1 C s Vector 4 Occ=2.000000D+00 E=-6.018482D-01 MO Center= 8.5D-02, 8.8D-02, -7.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362029 2 N pz 15 -0.281078 2 N s 18 0.276637 2 N pz 6 0.248319 1 C s 19 -0.240549 3 H s 20 -0.176582 3 H s Vector 5 Occ=2.000000D+00 E=-3.734182D-01 MO Center= 3.5D-02, 1.6D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.338217 2 N s 17 0.289011 2 N py 6 -0.281189 1 C s 13 0.279263 2 N py 16 0.237340 2 N px 12 0.229416 2 N px 4 0.180444 1 C py Vector 6 Occ=2.000000D+00 E=-3.579134D-01 MO Center= 3.1D-02, 1.0D-02, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.344825 2 N px 12 0.326969 2 N px 17 -0.280951 2 N py 13 -0.266403 2 N py 3 0.228633 1 C px 4 -0.186281 1 C py 7 0.184834 1 C px 8 -0.150595 1 C py Vector 7 Occ=2.000000D+00 E=-3.080522D-01 MO Center= -2.4D-01, -3.4D-01, 7.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.767160 1 C s 5 0.356755 1 C pz 15 -0.211908 2 N s 9 0.187769 1 C pz 17 0.186918 2 N py 13 0.164526 2 N py 16 0.150434 2 N px Vector 8 Occ=0.000000D+00 E=-4.443620D-02 MO Center= -9.4D-02, -1.4D-01, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.606181 3 H s 15 -0.486450 2 N s 8 0.336660 1 C py 4 0.308017 1 C py 7 0.278661 1 C px 9 0.279748 1 C pz 3 0.253116 1 C px 17 -0.233922 2 N py 19 0.203517 3 H s 16 -0.187835 2 N px Vector 9 Occ=0.000000D+00 E= 1.695648D-02 MO Center= -1.3D-01, -2.0D-01, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.512829 1 C px 8 -0.417836 1 C py 16 -0.419731 2 N px 3 0.352049 1 C px 17 0.341981 2 N py 4 -0.286837 1 C py 12 -0.265620 2 N px 13 0.216417 2 N py Vector 10 Occ=0.000000D+00 E= 8.799922D-02 MO Center= -6.5D-02, -9.1D-02, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.141480 3 H s 15 -0.808883 2 N s 18 0.568147 2 N pz 9 -0.336769 1 C pz 17 0.308472 2 N py 14 0.283242 2 N pz 16 0.260192 2 N px 8 -0.221966 1 C py 5 -0.203904 1 C pz 7 -0.186102 1 C px Vector 11 Occ=0.000000D+00 E= 4.021795D-01 MO Center= -2.5D-01, -3.5D-01, 6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.003065 1 C s 15 -2.010217 2 N s 9 -1.640205 1 C pz 18 -1.144810 2 N pz 8 0.904474 1 C py 7 0.711354 1 C px 17 0.462455 2 N py 20 -0.415574 3 H s 16 0.358937 2 N px 14 -0.247087 2 N pz Vector 12 Occ=0.000000D+00 E= 7.121186D-01 MO Center= -2.5D-01, -3.4D-01, 8.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.846338 1 C pz 9 -0.632345 1 C pz 19 -0.522546 3 H s 20 0.486547 3 H s 8 -0.417832 1 C py 4 0.355098 1 C py 7 -0.350302 1 C px 18 0.319688 2 N pz 3 0.302526 1 C px 2 -0.173175 1 C s Vector 13 Occ=0.000000D+00 E= 7.330353D-01 MO Center= -2.7D-01, -3.7D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.828174 1 C px 3 0.810056 1 C px 8 0.674772 1 C py 4 -0.660009 1 C py Vector 14 Occ=0.000000D+00 E= 7.684154D-01 MO Center= -2.1D-01, -2.9D-01, 5.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.728734 1 C py 20 -0.649928 3 H s 8 -0.596026 1 C py 3 0.588645 1 C px 19 0.524943 3 H s 7 -0.486731 1 C px 18 -0.366697 2 N pz 5 -0.327288 1 C pz 6 0.290024 1 C s 17 0.229129 2 N py Vector 15 Occ=0.000000D+00 E= 8.782590D-01 MO Center= -5.9D-02, -9.5D-02, -4.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.896773 3 H s 20 -0.759495 3 H s 5 0.648745 1 C pz 6 -0.543745 1 C s 9 -0.473174 1 C pz 14 0.326337 2 N pz 2 0.319218 1 C s 17 -0.250614 2 N py 15 0.243757 2 N s 4 -0.238729 1 C py Vector 16 Occ=0.000000D+00 E= 1.090531D+00 MO Center= 1.6D-01, 1.8D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.903365 2 N px 12 -0.808583 2 N px 17 -0.736038 2 N py 13 0.658812 2 N py 7 -0.350275 1 C px 8 0.285393 1 C py Vector 17 Occ=0.000000D+00 E= 1.099026D+00 MO Center= 2.5D-01, 2.9D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.947554 2 N py 13 -0.778334 2 N py 16 0.767018 2 N px 12 -0.631229 2 N px 9 -0.478732 1 C pz 18 -0.322092 2 N pz 2 0.311915 1 C s 6 0.267999 1 C s 15 -0.258732 2 N s 20 -0.214406 3 H s center of mass -------------- x = -0.05428949 y = -0.12179607 z = -0.07926367 moments of inertia (a.u.) ------------------ 39.528788272310 -5.086775803551 10.028831720369 -5.086775803551 37.025951039276 12.941257139648 10.028831720369 12.941257139648 10.479076602289 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.055029 0.339149 0.339149 -0.733327 1 0 1 0 -0.046595 0.799259 0.799259 -1.645113 1 0 0 1 -1.094405 0.718933 0.718933 -2.532270 2 2 0 0 -8.961995 -5.497858 -5.497858 2.033722 2 1 1 0 -0.237641 -1.435086 -1.435086 2.632532 2 1 0 1 0.651964 2.804439 2.804439 -4.956914 2 0 2 0 -9.080785 -6.263217 -6.263217 3.445650 2 0 1 1 0.823385 3.582054 3.582054 -6.340723 2 0 0 2 -6.747321 -13.832533 -13.832533 20.917746 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.479304 -0.665602 1.078699 -0.025082 -0.031636 0.044466 2 N 0.305971 0.335410 -0.865025 0.041154 0.050128 0.019952 3 H 0.000698 0.000630 -2.949291 -0.016072 -0.018493 -0.064418 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.859994 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 111.2 Time prior to 1st pass: 111.2 #quartets = 3.033D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8672192478 -1.16D+02 4.29D-03 5.06D-03 111.6 d= 0,ls=0.0,diis 2 -92.8683438642 -1.12D-03 7.68D-04 1.78D-04 111.6 d= 0,ls=0.0,diis 3 -92.8683242192 1.96D-05 6.26D-04 4.42D-04 111.7 d= 0,ls=0.0,diis 4 -92.8683652018 -4.10D-05 2.24D-04 4.65D-05 111.7 d= 0,ls=0.0,diis 5 -92.8683709539 -5.75D-06 2.86D-05 4.54D-07 111.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8683710226 -6.87D-08 5.58D-06 9.97D-09 111.8 d= 0,ls=0.0,diis 7 -92.8683710248 -2.24D-09 6.81D-07 5.65D-11 111.8 Total DFT energy = -92.868371024791 One electron energy = -170.134299400537 Coulomb energy = 66.840964074829 Exchange-Corr. energy = -12.484652338955 Nuclear repulsion energy = 22.909616639873 Numeric. integr. density = 14.000000160835 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429924D+01 MO Center= 1.2D-01, 1.3D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984586 2 N s Vector 2 Occ=2.000000D+00 E=-1.018879D+01 MO Center= -1.9D-01, -2.7D-01, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984621 1 C s Vector 3 Occ=2.000000D+00 E=-9.339477D-01 MO Center= -3.0D-04, -2.4D-02, -2.0D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606999 2 N s 10 -0.207562 2 N s 11 0.202472 2 N s 5 -0.172485 1 C pz 2 0.154069 1 C s Vector 4 Occ=2.000000D+00 E=-6.213263D-01 MO Center= 6.4D-02, 6.4D-02, -7.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.369292 2 N pz 18 0.283163 2 N pz 15 -0.264501 2 N s 19 -0.245665 3 H s 6 0.224392 1 C s 20 -0.158955 3 H s Vector 5 Occ=2.000000D+00 E=-3.662050D-01 MO Center= 2.8D-02, 9.0D-03, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.313899 2 N py 13 0.298686 2 N py 15 0.263387 2 N s 16 0.260020 2 N px 12 0.247485 2 N px 6 -0.230026 1 C s 4 0.197031 1 C py 3 0.163196 1 C px 8 0.157325 1 C py Vector 6 Occ=2.000000D+00 E=-3.573181D-01 MO Center= 2.6D-02, 7.0D-03, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.347877 2 N px 12 0.327970 2 N px 17 -0.286645 2 N py 13 -0.270242 2 N py 3 0.224166 1 C px 4 -0.184708 1 C py 7 0.178288 1 C px Vector 7 Occ=2.000000D+00 E=-3.087956D-01 MO Center= -1.8D-01, -2.6D-01, 8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.789033 1 C s 5 0.358166 1 C pz 15 -0.262453 2 N s 9 0.184470 1 C pz 1 -0.155085 1 C s 17 0.150153 2 N py Vector 8 Occ=0.000000D+00 E=-2.415223D-02 MO Center= -6.2D-02, -1.0D-01, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.590272 3 H s 15 -0.479672 2 N s 8 0.380201 1 C py 4 0.321641 1 C py 7 0.316436 1 C px 17 -0.278545 2 N py 3 0.266051 1 C px 16 -0.226671 2 N px 9 0.218320 1 C pz 18 0.196777 2 N pz Vector 9 Occ=0.000000D+00 E= 1.812170D-02 MO Center= -1.0D-01, -1.6D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.513898 1 C px 8 -0.423444 1 C py 16 -0.415568 2 N px 3 0.351881 1 C px 17 0.342420 2 N py 4 -0.289944 1 C py 12 -0.260286 2 N px 13 0.214471 2 N py Vector 10 Occ=0.000000D+00 E= 8.788990D-02 MO Center= -5.1D-02, -7.1D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.203179 3 H s 15 -0.877423 2 N s 18 0.547955 2 N pz 17 0.287772 2 N py 9 -0.261519 1 C pz 14 0.254700 2 N pz 8 -0.244511 1 C py 16 0.245043 2 N px 7 -0.205254 1 C px 5 -0.201324 1 C pz Vector 11 Occ=0.000000D+00 E= 4.045592D-01 MO Center= -1.9D-01, -2.8D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.028958 1 C s 15 -1.991738 2 N s 9 -1.821442 1 C pz 18 -1.253134 2 N pz 8 0.687897 1 C py 7 0.540477 1 C px 20 -0.497652 3 H s 17 0.344844 2 N py 16 0.266024 2 N px 14 -0.244395 2 N pz Vector 12 Occ=0.000000D+00 E= 6.943214D-01 MO Center= -1.7D-01, -2.3D-01, -3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.840430 1 C pz 20 0.747906 3 H s 19 -0.723148 3 H s 9 -0.544252 1 C pz 18 0.364743 2 N pz 2 -0.247365 1 C s 8 -0.211385 1 C py 7 -0.182051 1 C px 4 0.170861 1 C py 3 0.152943 1 C px Vector 13 Occ=0.000000D+00 E= 7.363427D-01 MO Center= -2.0D-01, -2.8D-01, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.824037 1 C px 3 0.806728 1 C px 8 0.678996 1 C py 4 -0.664734 1 C py Vector 14 Occ=0.000000D+00 E= 7.503592D-01 MO Center= -1.8D-01, -2.5D-01, 4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.780115 1 C py 8 -0.742366 1 C py 3 0.641680 1 C px 7 -0.614175 1 C px 20 -0.461742 3 H s 19 0.363724 3 H s 18 -0.187201 2 N pz 9 -0.171142 1 C pz Vector 15 Occ=0.000000D+00 E= 9.221587D-01 MO Center= -7.3D-02, -1.2D-01, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.800425 3 H s 6 -0.763965 1 C s 5 0.732738 1 C pz 20 -0.591267 3 H s 2 0.480059 1 C s 9 -0.413421 1 C pz 14 0.370019 2 N pz 15 0.256099 2 N s 18 0.257051 2 N pz 17 -0.230634 2 N py Vector 16 Occ=0.000000D+00 E= 1.088932D+00 MO Center= 1.2D-01, 1.3D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.898962 2 N px 12 -0.805360 2 N px 17 -0.740736 2 N py 13 0.663609 2 N py 7 -0.348403 1 C px 8 0.287080 1 C py Vector 17 Occ=0.000000D+00 E= 1.093581D+00 MO Center= 1.9D-01, 2.1D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.916009 2 N py 13 -0.784884 2 N py 16 0.751410 2 N px 12 -0.644586 2 N px 9 -0.395501 1 C pz 2 0.274737 1 C s 18 -0.233179 2 N pz 8 -0.207877 1 C py 15 -0.189855 2 N s 7 -0.177009 1 C px center of mass -------------- x = -0.03980709 y = -0.09949797 z = -0.04641726 moments of inertia (a.u.) ------------------ 41.447058671203 -2.832129679252 8.136930994598 -2.832129679252 40.040947103275 10.538934494796 8.136930994598 10.538934494796 5.838037248795 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.048301 0.244648 0.244648 -0.537598 1 0 1 0 -0.038788 0.652511 0.652511 -1.343811 1 0 0 1 -1.130121 0.479245 0.479245 -2.088612 2 2 0 0 -8.824953 -4.977128 -4.977128 1.129302 2 1 1 0 -0.120257 -0.794864 -0.794864 1.469472 2 1 0 1 0.495986 2.270128 2.270128 -4.044270 2 0 2 0 -8.885921 -5.415285 -5.415285 1.944650 2 0 1 1 0.628378 2.918045 2.918045 -5.207713 2 0 0 2 -6.889057 -15.072304 -15.072304 23.255552 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.356604 -0.505964 1.206947 -0.021657 -0.027354 0.061011 2 N 0.228755 0.241617 -0.911567 0.032736 0.039844 -0.006588 3 H 0.000738 0.000654 -2.949329 -0.011079 -0.012490 -0.054423 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.868371 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 112.0 Time prior to 1st pass: 112.0 #quartets = 3.069D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8796626501 -1.17D+02 2.36D-03 1.71D-03 112.2 d= 0,ls=0.0,diis 2 -92.8800185374 -3.56D-04 3.05D-04 2.78D-05 112.3 d= 0,ls=0.0,diis 3 -92.8800213456 -2.81D-06 2.04D-04 2.58D-05 112.3 d= 0,ls=0.0,diis 4 -92.8800231387 -1.79D-06 9.20D-05 1.02D-05 112.3 d= 0,ls=0.0,diis 5 -92.8800242813 -1.14D-06 8.18D-06 3.35D-08 112.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8800242865 -5.17D-09 2.07D-06 2.43D-09 112.4 d= 0,ls=0.0,diis 7 -92.8800242869 -3.67D-10 3.01D-07 1.25D-11 112.4 Total DFT energy = -92.880024286870 One electron energy = -171.646208689338 Coulomb energy = 67.606629094823 Exchange-Corr. energy = -12.538474610492 Nuclear repulsion energy = 23.698029918137 Numeric. integr. density = 14.000001047132 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429377D+01 MO Center= 1.8D-02, 1.4D-02, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984588 2 N s Vector 2 Occ=2.000000D+00 E=-1.017598D+01 MO Center= -1.8D-01, -2.6D-01, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984620 1 C s Vector 3 Occ=2.000000D+00 E=-9.458001D-01 MO Center= -5.6D-02, -8.5D-02, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610083 2 N s 10 -0.210660 2 N s 11 0.206820 2 N s 5 -0.185090 1 C pz 2 0.156014 1 C s Vector 4 Occ=2.000000D+00 E=-6.503346D-01 MO Center= 5.4D-03, 9.5D-05, -8.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381264 2 N pz 18 0.285745 2 N pz 19 -0.256905 3 H s 15 -0.247650 2 N s 6 0.183755 1 C s Vector 5 Occ=2.000000D+00 E=-3.689092D-01 MO Center= -2.9D-02, -5.1D-02, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.350844 2 N py 13 0.332897 2 N py 16 0.266917 2 N px 12 0.253273 2 N px 4 0.217904 1 C py 3 0.165888 1 C px 8 0.163775 1 C py Vector 6 Occ=2.000000D+00 E=-3.669998D-01 MO Center= -4.1D-02, -6.7D-02, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.361082 2 N px 12 0.342327 2 N px 17 -0.274210 2 N py 13 -0.259968 2 N py 3 0.229862 1 C px 4 -0.174560 1 C py 7 0.171161 1 C px Vector 7 Occ=2.000000D+00 E=-3.036463D-01 MO Center= -2.1D-01, -2.9D-01, 9.1D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.834093 1 C s 5 0.350990 1 C pz 15 -0.324437 2 N s 9 0.174318 1 C pz 1 -0.165717 1 C s Vector 8 Occ=0.000000D+00 E= 1.513325D-02 MO Center= -9.0D-02, -1.3D-01, 2.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.524093 3 H s 8 0.462471 1 C py 15 -0.402899 2 N s 17 -0.381960 2 N py 7 0.352402 1 C px 4 0.340622 1 C py 16 -0.288994 2 N px 3 0.258930 1 C px 13 -0.229426 2 N py 9 0.188941 1 C pz Vector 9 Occ=0.000000D+00 E= 3.206095D-02 MO Center= -1.3D-01, -1.9D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550328 1 C px 16 -0.441649 2 N px 8 -0.417928 1 C py 3 0.361680 1 C px 17 0.335395 2 N py 4 -0.274666 1 C py 12 -0.264300 2 N px 13 0.200714 2 N py Vector 10 Occ=0.000000D+00 E= 9.050821D-02 MO Center= -3.2D-02, -4.5D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.343648 3 H s 15 -0.970569 2 N s 18 0.604170 2 N pz 14 0.242751 2 N pz 8 -0.235097 1 C py 17 0.196501 2 N py 5 -0.189892 1 C pz 7 -0.179439 1 C px 16 0.153042 2 N px Vector 11 Occ=0.000000D+00 E= 4.149528D-01 MO Center= -2.0D-01, -2.8D-01, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.215300 1 C s 15 -2.154638 2 N s 9 -2.046175 1 C pz 18 -1.325604 2 N pz 8 0.519715 1 C py 20 -0.518358 3 H s 7 0.381756 1 C px 17 0.260965 2 N py 14 -0.206445 2 N pz 16 0.189808 2 N px Vector 12 Occ=0.000000D+00 E= 6.763348D-01 MO Center= -1.2D-01, -1.6D-01, -7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.926341 3 H s 19 0.859180 3 H s 5 -0.764625 1 C pz 18 -0.450744 2 N pz 9 0.303649 1 C pz 2 0.301876 1 C s 6 0.236898 1 C s 15 -0.150751 2 N s Vector 13 Occ=0.000000D+00 E= 7.392732D-01 MO Center= -1.9D-01, -2.7D-01, 6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.846002 1 C px 3 0.831852 1 C px 8 0.642470 1 C py 4 -0.631724 1 C py Vector 14 Occ=0.000000D+00 E= 7.427339D-01 MO Center= -1.8D-01, -2.5D-01, 6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.817836 1 C py 8 -0.811143 1 C py 3 0.621786 1 C px 7 -0.617584 1 C px 9 -0.251275 1 C pz 20 -0.241857 3 H s 19 0.189615 3 H s Vector 15 Occ=0.000000D+00 E= 9.760016D-01 MO Center= -1.6D-01, -2.3D-01, 5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.269365 1 C s 2 -0.824747 1 C s 5 -0.764198 1 C pz 19 -0.606192 3 H s 18 -0.458140 2 N pz 15 -0.355960 2 N s 14 -0.290029 2 N pz 20 0.275177 3 H s 9 0.249563 1 C pz 17 0.227213 2 N py Vector 16 Occ=0.000000D+00 E= 1.089057D+00 MO Center= 1.7D-02, 1.3D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.939322 2 N px 12 -0.831188 2 N px 17 -0.713341 2 N py 13 0.631222 2 N py 7 -0.382219 1 C px 8 0.290265 1 C py Vector 17 Occ=0.000000D+00 E= 1.090482D+00 MO Center= 5.5D-02, 6.2D-02, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.930364 2 N py 13 -0.815380 2 N py 16 0.706682 2 N px 12 -0.619387 2 N px 8 -0.326760 1 C py 2 0.291307 1 C s 7 -0.249688 1 C px 9 -0.243533 1 C pz center of mass -------------- x = -0.13609611 y = -0.20470914 z = -0.08541925 moments of inertia (a.u.) ------------------ 40.247350110848 -1.302618940262 5.717165400613 -1.302618940262 39.419900172251 7.848316278258 5.717165400613 7.848316278258 2.733685889836 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.032331 0.933163 0.933163 -1.833996 1 0 1 0 0.052360 1.406315 1.406315 -2.760269 1 0 0 1 -1.176772 0.713170 0.713170 -2.603112 2 2 0 0 -8.646522 -4.686631 -4.686631 0.726741 2 1 1 0 -0.071436 -0.549522 -0.549522 1.027608 2 1 0 1 0.325523 1.519514 1.519514 -2.713505 2 0 2 0 -8.694116 -5.075198 -5.075198 1.456280 2 0 1 1 0.445524 2.073264 2.073264 -3.701004 2 0 0 2 -6.916099 -15.245230 -15.245230 23.574361 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.346125 -0.491846 1.185440 -0.005394 -0.007216 0.013650 2 N 0.033500 0.025974 -0.970130 0.009022 0.011780 0.012080 3 H 0.008254 0.008988 -2.924839 -0.003629 -0.004564 -0.025730 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880024 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 112.6 Time prior to 1st pass: 112.6 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8821978426 -1.17D+02 1.67D-03 9.87D-04 112.8 d= 0,ls=0.0,diis 2 -92.8823850052 -1.87D-04 3.43D-04 3.66D-05 112.8 d= 0,ls=0.0,diis 3 -92.8823819386 3.07D-06 2.65D-04 7.94D-05 112.9 d= 0,ls=0.0,diis 4 -92.8823893053 -7.37D-06 8.27D-05 5.98D-06 112.9 d= 0,ls=0.0,diis 5 -92.8823900340 -7.29D-07 1.03D-05 5.27D-08 112.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8823900416 -7.59D-09 1.90D-06 9.90D-10 113.0 d= 0,ls=0.0,diis 7 -92.8823900418 -2.11D-10 1.21D-07 1.62D-12 113.0 Total DFT energy = -92.882390041788 One electron energy = -172.622197489421 Coulomb energy = 68.099558551970 Exchange-Corr. energy = -12.574421528943 Nuclear repulsion energy = 24.214670424606 Numeric. integr. density = 14.000001608314 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429005D+01 MO Center= -7.7D-02, -1.1D-01, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984600 2 N s Vector 2 Occ=2.000000D+00 E=-1.016861D+01 MO Center= -1.8D-01, -2.5D-01, 6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984644 1 C s Vector 3 Occ=2.000000D+00 E=-9.545782D-01 MO Center= -1.0D-01, -1.5D-01, -2.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612272 2 N s 10 -0.212550 2 N s 11 0.208858 2 N s 5 -0.193213 1 C pz 2 0.156828 1 C s Vector 4 Occ=2.000000D+00 E=-6.668013D-01 MO Center= -5.0D-02, -7.2D-02, -8.4D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.387010 2 N pz 18 0.281369 2 N pz 19 -0.263766 3 H s 15 -0.240293 2 N s 6 0.166999 1 C s Vector 5 Occ=2.000000D+00 E=-3.736261D-01 MO Center= -1.1D-01, -1.5D-01, -2.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.445546 2 N px 12 0.424534 2 N px 3 0.283493 1 C px 7 0.202650 1 C px Vector 6 Occ=2.000000D+00 E=-3.736261D-01 MO Center= -1.1D-01, -1.5D-01, -2.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.442995 2 N py 13 0.422103 2 N py 4 0.281870 1 C py 8 0.201490 1 C py Vector 7 Occ=2.000000D+00 E=-2.995346D-01 MO Center= -2.1D-01, -2.9D-01, 9.3D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847789 1 C s 5 0.351648 1 C pz 15 -0.340238 2 N s 9 0.172108 1 C pz 1 -0.167952 1 C s Vector 8 Occ=0.000000D+00 E= 4.043183D-02 MO Center= -1.5D-01, -2.2D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.531681 1 C px 8 0.453622 1 C py 16 -0.425975 2 N px 17 -0.363435 2 N py 3 0.340447 1 C px 4 0.290464 1 C py 12 -0.248027 2 N px 13 -0.211613 2 N py Vector 9 Occ=0.000000D+00 E= 4.043183D-02 MO Center= -1.5D-01, -2.2D-01, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.534639 1 C py 7 -0.461197 1 C px 17 -0.428345 2 N py 16 0.369504 2 N px 4 0.342341 1 C py 3 -0.295314 1 C px 13 -0.249407 2 N py 12 0.215147 2 N px Vector 10 Occ=0.000000D+00 E= 9.070225D-02 MO Center= 2.3D-02, 3.0D-02, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.514048 3 H s 15 -1.073300 2 N s 18 0.648150 2 N pz 14 0.227985 2 N pz 19 0.180730 3 H s 5 -0.162868 1 C pz 6 -0.163634 1 C s Vector 11 Occ=0.000000D+00 E= 4.182919D-01 MO Center= -1.9D-01, -2.7D-01, 7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.321471 1 C s 15 -2.251688 2 N s 9 -2.184250 1 C pz 18 -1.358953 2 N pz 20 -0.499452 3 H s 8 0.272641 1 C py 7 0.193418 1 C px 14 -0.184546 2 N pz 17 0.169626 2 N py Vector 12 Occ=0.000000D+00 E= 6.676980D-01 MO Center= -4.9D-02, -7.1D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.974999 3 H s 19 0.903370 3 H s 5 -0.709810 1 C pz 18 -0.511566 2 N pz 6 0.350258 1 C s 15 -0.325956 2 N s 2 0.323934 1 C s Vector 13 Occ=0.000000D+00 E= 7.399050D-01 MO Center= -1.8D-01, -2.6D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.010722 1 C py 4 0.997447 1 C py 7 0.294482 1 C px 3 -0.290614 1 C px Vector 14 Occ=0.000000D+00 E= 7.399050D-01 MO Center= -1.8D-01, -2.6D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.011439 1 C px 3 0.998154 1 C px 8 -0.282332 1 C py 4 0.278624 1 C py Vector 15 Occ=0.000000D+00 E= 9.930281D-01 MO Center= -1.9D-01, -2.7D-01, 7.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.500790 1 C s 2 -0.986296 1 C s 5 -0.772556 1 C pz 18 -0.605881 2 N pz 19 -0.505027 3 H s 15 -0.384017 2 N s 9 0.191164 1 C pz 14 -0.178189 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089585D+00 MO Center= -7.7D-02, -1.1D-01, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.031641 2 N py 13 -0.905410 2 N py 16 0.563501 2 N px 12 -0.494552 2 N px 8 -0.433622 1 C py 7 -0.236853 1 C px 18 0.178669 2 N pz 14 -0.156808 2 N pz Vector 17 Occ=0.000000D+00 E= 1.089585D+00 MO Center= -7.7D-02, -1.1D-01, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.041813 2 N px 12 -0.914337 2 N px 17 -0.572655 2 N py 13 0.502586 2 N py 7 -0.437898 1 C px 8 0.240700 1 C py center of mass -------------- x = -0.22450121 y = -0.32070411 z = -0.11404537 moments of inertia (a.u.) ------------------ 39.324323033572 -0.427986115996 3.428792916974 -0.427986115996 39.024659850299 4.833206993955 3.428792916974 4.833206993955 0.906910406463 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.104682 1.563135 1.563135 -3.021589 1 0 1 0 0.147558 2.233125 2.233125 -4.318693 1 0 0 1 -1.182154 0.892881 0.892881 -2.967916 2 2 0 0 -8.550373 -4.691523 -4.691523 0.832674 2 1 1 0 -0.053524 -0.620046 -0.620046 1.186569 2 1 0 1 0.147904 0.773033 0.773033 -1.398162 2 0 2 0 -8.588790 -5.139860 -5.139860 1.690929 2 0 1 1 0.213507 1.085869 1.085869 -1.958231 2 0 0 2 -7.051082 -15.351669 -15.351669 23.652256 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.337945 -0.480614 1.167066 0.002467 0.003477 -0.027859 2 N -0.144919 -0.208526 -1.012757 -0.002448 -0.003450 0.027642 3 H 0.020517 0.024673 -2.881017 -0.000019 -0.000027 0.000217 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882390 string: sum0,sum0_old= 0.29439647029855870 0.37723913277511739 1 T 0.10000000000000002 1 @zts 1 0.051578 0.231555 -92.9071472 -92.7790375 -92.8823900 -92.7756377 -92.8416694 string: Path Energy # 1 string: 1 -92.907147161980646 string: 2 -92.904066676183305 string: 3 -92.896602001109144 string: 4 -92.884087724338684 string: 5 -92.866154888100965 string: 6 -92.842713310536141 string: 7 -92.818651914282256 string: 8 -92.796106736188207 string: 9 -92.781713409736938 string: 10 -92.775637697011234 string: 11 -92.779037518358905 string: 12 -92.790565053622188 string: 13 -92.803517506191255 string: 14 -92.815184539859587 string: 15 -92.833198743737825 string: 16 -92.848222739286527 string: 17 -92.859994298397567 string: 18 -92.868371024790818 string: 19 -92.880024286870366 string: 20 -92.882390041788227 string: iteration # 2 string: = 1.4009062977365188E-002 string: = 0.30369391666058665 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 113.2 Time prior to 1st pass: 113.2 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9072046560 -1.17D+02 1.32D-04 5.98D-06 113.5 d= 0,ls=0.0,diis 2 -92.9072051474 -4.91D-07 6.09D-05 1.29D-06 113.5 d= 0,ls=0.0,diis 3 -92.9072051336 1.38D-08 3.36D-05 1.45D-06 113.5 d= 0,ls=0.0,diis 4 -92.9072052697 -1.36D-07 8.55D-06 1.59D-07 113.6 d= 0,ls=0.0,diis 5 -92.9072052877 -1.80D-08 4.86D-07 7.01D-11 113.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9072052877 -8.81D-12 1.26D-07 1.45D-11 113.6 d= 0,ls=0.0,diis 7 -92.9072052877 -1.78D-12 4.84D-09 2.88D-15 113.7 Total DFT energy = -92.907205287710 One electron energy = -172.354215746341 Coulomb energy = 67.991817014469 Exchange-Corr. energy = -12.574623829149 Nuclear repulsion energy = 24.029817273310 Numeric. integr. density = 14.000000222418 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427545D+01 MO Center= -3.7D-15, 3.6D-12, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985355 2 N s Vector 2 Occ=2.000000D+00 E=-1.017599D+01 MO Center= -6.2D-16, -1.0D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.486175D-01 MO Center= 1.6D-12, 2.7D-11, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608358 2 N s 5 0.214089 1 C pz 14 -0.199122 2 N pz 10 -0.195498 2 N s 11 0.187839 2 N s 2 0.173682 1 C s 18 -0.162203 2 N pz 1 -0.157055 1 C s Vector 4 Occ=2.000000D+00 E=-6.020509D-01 MO Center= 1.6D-13, 3.7D-11, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397435 1 C s 5 -0.308953 1 C pz 19 0.288729 3 H s 9 -0.185175 1 C pz 15 -0.172808 2 N s 20 0.151069 3 H s Vector 5 Occ=2.000000D+00 E=-3.662980D-01 MO Center= 7.7D-10, 7.7D-10, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.267841 2 N px 13 0.267552 2 N py 3 0.258598 1 C px 4 0.258319 1 C py 16 0.235195 2 N px 17 0.234941 2 N py 7 0.231603 1 C px 8 0.231353 1 C py Vector 6 Occ=2.000000D+00 E=-3.662980D-01 MO Center= -5.8D-10, 5.7D-10, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.267552 2 N px 13 -0.267841 2 N py 3 0.258319 1 C px 4 -0.258598 1 C py 16 0.234941 2 N px 17 -0.235195 2 N py 7 0.231353 1 C px 8 -0.231603 1 C py Vector 7 Occ=2.000000D+00 E=-3.650396D-01 MO Center= -1.9D-10, -1.5D-09, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.563170 2 N s 14 0.417745 2 N pz 18 0.360663 2 N pz 5 -0.237484 1 C pz 20 0.154588 3 H s Vector 8 Occ=0.000000D+00 E= 3.409391D-02 MO Center= -1.4D-10, -1.5D-10, -3.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.481408 1 C px 8 0.482821 1 C py 16 -0.457073 2 N px 17 -0.458416 2 N py 12 -0.284151 2 N px 13 -0.284986 2 N py 3 0.270168 1 C px 4 0.270961 1 C py Vector 9 Occ=0.000000D+00 E= 3.409391D-02 MO Center= 1.4D-10, -1.5D-10, -3.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.482821 1 C px 8 -0.481408 1 C py 16 -0.458416 2 N px 17 0.457073 2 N py 12 -0.284986 2 N px 13 0.284151 2 N py 3 0.270961 1 C px 4 -0.270168 1 C py Vector 10 Occ=0.000000D+00 E= 1.023262D-01 MO Center= -9.4D-13, 3.2D-10, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.702209 3 H s 6 1.692598 1 C s 9 -0.527034 1 C pz 18 0.255489 2 N pz 5 -0.237460 1 C pz 15 -0.234682 2 N s 19 -0.176310 3 H s 14 0.172770 2 N pz Vector 11 Occ=0.000000D+00 E= 3.661422D-01 MO Center= -2.2D-12, 8.6D-11, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.948702 1 C pz 15 -2.904843 2 N s 20 1.991030 3 H s 6 1.471753 1 C s 18 1.227940 2 N pz 19 -0.340131 3 H s 2 -0.178735 1 C s 5 0.158774 1 C pz Vector 12 Occ=0.000000D+00 E= 6.937101D-01 MO Center= -2.4D-11, -2.2D-11, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.972300 1 C px 3 0.956061 1 C px 8 -0.443336 1 C py 4 0.435932 1 C py Vector 13 Occ=0.000000D+00 E= 6.937101D-01 MO Center= 2.5D-11, -6.5D-11, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.972300 1 C py 4 0.956061 1 C py 7 0.443336 1 C px 3 -0.435932 1 C px Vector 14 Occ=0.000000D+00 E= 8.553447D-01 MO Center= -2.8D-13, -7.8D-11, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.398242 1 C pz 15 -1.051387 2 N s 20 0.977095 3 H s 5 -0.887599 1 C pz 19 0.642289 3 H s 6 -0.329279 1 C s 14 -0.178101 2 N pz Vector 15 Occ=0.000000D+00 E= 1.004327D+00 MO Center= -3.7D-12, -1.2D-10, 1.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.561298 2 N pz 6 1.406612 1 C s 15 -1.366035 2 N s 19 0.870280 3 H s 9 0.799454 1 C pz 5 0.591582 1 C pz 20 -0.546801 3 H s 14 -0.486571 2 N pz 2 0.207304 1 C s 11 -0.163755 2 N s Vector 16 Occ=0.000000D+00 E= 1.138357D+00 MO Center= 1.2D-10, 1.2D-10, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.846674 2 N px 17 0.847003 2 N py 12 -0.737918 2 N px 13 -0.738205 2 N py 7 -0.331582 1 C px 8 -0.331711 1 C py Vector 17 Occ=0.000000D+00 E= 1.138357D+00 MO Center= -1.2D-10, 1.2D-10, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.847003 2 N px 17 -0.846674 2 N py 12 -0.738205 2 N px 13 0.737918 2 N py 7 -0.331711 1 C px 8 0.331582 1 C py center of mass -------------- x = -0.00000000 y = -0.00000000 z = 0.10908105 moments of inertia (a.u.) ------------------ 40.180991002831 -0.000000000000 -0.000000000000 -0.000000000000 40.180991002831 -0.000000000313 -0.000000000000 -0.000000000313 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.072174 -0.539974 -0.539974 0.007775 2 2 0 0 -8.416017 -4.208008 -4.208008 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.416017 -4.208008 -4.208008 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.442633 -16.004560 -16.004560 24.566488 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.940037 0.000000 0.000000 0.034209 2 N 0.000000 0.000000 1.228306 -0.000000 -0.000000 -0.033688 3 H 0.000000 0.000000 -2.950140 0.000000 -0.000000 -0.000521 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907205 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 113.8 Time prior to 1st pass: 113.9 #quartets = 3.069D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9012210751 -1.17D+02 6.26D-03 1.72D-02 114.3 d= 0,ls=0.0,diis 2 -92.9041679553 -2.95D-03 6.55D-04 1.62D-04 114.3 d= 0,ls=0.0,diis 3 -92.9041991537 -3.12D-05 2.52D-04 1.87D-05 114.4 d= 0,ls=0.0,diis 4 -92.9041964718 2.68D-06 1.53D-04 4.72D-05 114.4 d= 0,ls=0.0,diis 5 -92.9042015053 -5.03D-06 1.42D-05 2.00D-07 114.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.9042015313 -2.60D-08 3.29D-06 8.13D-09 114.5 d= 0,ls=0.0,diis 7 -92.9042015324 -1.07D-09 4.28D-07 3.31D-11 114.5 Total DFT energy = -92.904201532358 One electron energy = -172.431019353824 Coulomb energy = 68.029707775582 Exchange-Corr. energy = -12.577751778088 Nuclear repulsion energy = 24.074861823971 Numeric. integr. density = 14.000000487471 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427595D+01 MO Center= 2.9D-02, 9.0D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985205 2 N s Vector 2 Occ=2.000000D+00 E=-1.017519D+01 MO Center= -2.4D-02, -9.1D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984564 1 C s Vector 3 Occ=2.000000D+00 E=-9.491065D-01 MO Center= 8.6D-03, 2.1D-02, 1.5D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595156 2 N s 5 0.209641 1 C pz 14 -0.196652 2 N pz 10 -0.195037 2 N s 11 0.189146 2 N s 2 0.174371 1 C s 1 -0.157220 1 C s 18 -0.154631 2 N pz 6 0.151092 1 C s Vector 4 Occ=2.000000D+00 E=-6.035246D-01 MO Center= -1.2D-02, -4.7D-02, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397859 1 C s 5 -0.310990 1 C pz 19 0.290651 3 H s 15 -0.186939 2 N s 9 -0.177598 1 C pz 20 0.152268 3 H s Vector 5 Occ=2.000000D+00 E=-3.710598D-01 MO Center= 4.2D-02, 1.4D-01, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.396305 2 N s 13 0.306484 2 N py 17 0.268855 2 N py 4 0.245272 1 C py 8 0.231445 1 C py 14 0.219553 2 N pz 18 0.185941 2 N pz 5 -0.168487 1 C pz Vector 6 Occ=2.000000D+00 E=-3.666648D-01 MO Center= 3.8D-03, 3.8D-03, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.365037 2 N px 3 0.351393 1 C px 16 0.320895 2 N px 7 0.314583 1 C px Vector 7 Occ=2.000000D+00 E=-3.609990D-01 MO Center= -1.5D-02, -6.6D-02, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.406939 2 N s 14 0.359046 2 N pz 18 0.309647 2 N pz 4 -0.252111 1 C py 8 -0.212501 1 C py 13 -0.190690 2 N py 5 -0.167383 1 C pz 17 -0.166346 2 N py Vector 8 Occ=0.000000D+00 E= 1.778988D-02 MO Center= -3.4D-02, -1.3D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.563952 1 C py 17 0.563718 2 N py 6 0.550614 1 C s 20 -0.533329 3 H s 13 0.369810 2 N py 4 -0.337777 1 C py 9 -0.188029 1 C pz 7 -0.158188 1 C px 16 0.157741 2 N px Vector 9 Occ=0.000000D+00 E= 3.378562D-02 MO Center= -1.2D-03, -1.3D-02, -2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.656748 1 C px 16 -0.622718 2 N px 12 -0.387263 2 N px 3 0.368990 1 C px 8 -0.183844 1 C py 17 0.174318 2 N py Vector 10 Occ=0.000000D+00 E= 1.235502D-01 MO Center= 1.9D-02, 6.8D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.679046 3 H s 6 1.642266 1 C s 9 -0.513138 1 C pz 8 0.370720 1 C py 18 0.295261 2 N pz 15 -0.272338 2 N s 5 -0.240189 1 C pz 17 -0.228865 2 N py 14 0.171819 2 N pz Vector 11 Occ=0.000000D+00 E= 3.619553D-01 MO Center= 1.7D-02, 5.6D-02, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.863238 1 C pz 15 -2.852702 2 N s 20 1.882894 3 H s 6 1.476724 1 C s 18 1.180569 2 N pz 19 -0.311801 3 H s 8 0.297534 1 C py 17 0.250540 2 N py 2 -0.169686 1 C s 5 0.151000 1 C pz Vector 12 Occ=0.000000D+00 E= 6.939784D-01 MO Center= -2.6D-02, -1.0D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.028822 1 C px 3 1.011837 1 C px 8 0.287994 1 C py 4 -0.283239 1 C py Vector 13 Occ=0.000000D+00 E= 6.984125D-01 MO Center= -6.8D-02, -2.5D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.010271 1 C py 8 -1.007494 1 C py 3 0.282771 1 C px 7 -0.281600 1 C px 9 0.248150 1 C pz 20 0.244844 3 H s 15 -0.171570 2 N s Vector 14 Occ=0.000000D+00 E= 8.398192D-01 MO Center= -6.1D-02, -2.2D-01, -5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.293566 1 C pz 15 -1.006351 2 N s 20 0.874851 3 H s 5 -0.817734 1 C pz 19 0.706878 3 H s 6 -0.351293 1 C s 14 -0.204311 2 N pz Vector 15 Occ=0.000000D+00 E= 9.943996D-01 MO Center= 1.4D-02, 4.1D-02, 6.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.518189 2 N pz 6 1.337995 1 C s 15 -1.241588 2 N s 19 0.822870 3 H s 5 0.680741 1 C pz 20 -0.642891 3 H s 9 0.539861 1 C pz 14 -0.445671 2 N pz 2 0.278587 1 C s Vector 16 Occ=0.000000D+00 E= 1.137777D+00 MO Center= 3.0D-02, 9.3D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.153388 2 N px 12 -1.005026 2 N px 7 -0.452211 1 C px 17 -0.322867 2 N py 13 0.281336 2 N py Vector 17 Occ=0.000000D+00 E= 1.143002D+00 MO Center= 6.8D-02, 2.3D-01, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.117204 2 N py 13 -0.974326 2 N py 6 0.391819 1 C s 8 -0.393703 1 C py 9 0.374008 1 C pz 16 0.312980 2 N px 12 -0.273087 2 N px 2 -0.271213 1 C s 14 -0.201920 2 N pz 15 -0.199330 2 N s center of mass -------------- x = 0.00830232 y = 0.01188664 z = 0.06951768 moments of inertia (a.u.) ------------------ 39.870240247920 -0.220350761915 -1.402402271415 -0.220350761915 39.176239448126 -4.771398228251 -1.402402271415 -4.771398228251 0.822152742408 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010290 -0.061125 -0.061125 0.111961 1 0 1 0 -0.030326 -0.095310 -0.095310 0.160294 1 0 0 1 -1.055307 -0.264485 -0.264485 -0.526338 2 2 0 0 -8.415591 -4.224277 -4.224277 0.032964 2 1 1 0 -0.004861 -0.058178 -0.058178 0.111494 2 1 0 1 -0.058968 -0.384054 -0.384054 0.709140 2 0 2 0 -8.429707 -4.405304 -4.405304 0.380902 2 0 1 1 -0.198607 -1.297548 -1.297548 2.396489 2 0 0 2 -7.386800 -15.661459 -15.661459 23.936118 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.044962 -0.172081 -0.965367 -0.004007 -0.014485 0.028245 2 N 0.054557 0.170391 1.173679 0.001130 0.004264 -0.036992 3 H -0.000166 0.000043 -2.949891 0.002876 0.010221 0.008747 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904202 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 114.7 Time prior to 1st pass: 114.7 #quartets = 3.069D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8856977489 -1.17D+02 1.20D-02 5.57D-02 115.1 d= 0,ls=0.0,diis 2 -92.8966775763 -1.10D-02 1.26D-03 6.27D-04 115.2 d= 0,ls=0.0,diis 3 -92.8967945268 -1.17D-04 6.32D-04 1.65D-04 115.2 d= 0,ls=0.0,diis 4 -92.8967791318 1.54D-05 3.84D-04 3.17D-04 115.3 d= 0,ls=0.0,diis 5 -92.8968137608 -3.46D-05 2.51D-05 3.78D-07 115.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968138280 -6.73D-08 4.83D-06 1.32D-08 115.3 d= 0,ls=0.0,diis 7 -92.8968138299 -1.86D-09 1.37D-06 4.40D-10 115.4 Total DFT energy = -92.896813829897 One electron energy = -171.737016946502 Coulomb energy = 67.666979745536 Exchange-Corr. energy = -12.552796904553 Nuclear repulsion energy = 23.726020275624 Numeric. integr. density = 14.000000159525 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428294D+01 MO Center= 5.7D-02, 1.8D-01, 5.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984916 2 N s Vector 2 Occ=2.000000D+00 E=-1.017978D+01 MO Center= -4.7D-02, -1.8D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984585 1 C s Vector 3 Occ=2.000000D+00 E=-9.423470D-01 MO Center= 1.7D-02, 4.2D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570122 2 N s 10 -0.193408 2 N s 5 0.191986 1 C pz 11 0.191347 2 N s 14 -0.185615 2 N pz 2 0.174533 1 C s 6 0.165428 1 C s 1 -0.155024 1 C s Vector 4 Occ=2.000000D+00 E=-6.010674D-01 MO Center= -2.3D-02, -9.0D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405509 1 C s 5 -0.308802 1 C pz 19 0.289689 3 H s 15 -0.232209 2 N s 9 -0.164294 1 C pz 20 0.156335 3 H s Vector 5 Occ=2.000000D+00 E=-3.763870D-01 MO Center= 6.6D-02, 2.1D-01, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484011 2 N s 13 0.295273 2 N py 17 0.259055 2 N py 14 0.233190 2 N pz 5 -0.209354 1 C pz 6 -0.199153 1 C s 18 0.192927 2 N pz 8 0.179065 1 C py 4 0.167309 1 C py Vector 6 Occ=2.000000D+00 E=-3.626094D-01 MO Center= 8.0D-03, 8.9D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.366024 2 N px 3 0.346775 1 C px 16 0.327290 2 N px 7 0.316028 1 C px Vector 7 Occ=2.000000D+00 E=-3.547136D-01 MO Center= -1.5D-02, -7.5D-02, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.355845 2 N pz 15 0.317693 2 N s 4 -0.306135 1 C py 18 0.304602 2 N pz 8 -0.259503 1 C py 13 -0.189992 2 N py 17 -0.170888 2 N py Vector 8 Occ=0.000000D+00 E=-1.619691D-02 MO Center= -4.0D-02, -1.6D-01, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662592 1 C s 20 -0.602961 3 H s 17 0.502139 2 N py 8 -0.456768 1 C py 13 0.363415 2 N py 4 -0.314277 1 C py 9 -0.193958 1 C pz 19 -0.154288 3 H s Vector 9 Occ=0.000000D+00 E= 2.494474D-02 MO Center= -2.6D-03, -2.8D-02, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.642605 1 C px 16 -0.607994 2 N px 12 -0.386592 2 N px 3 0.374205 1 C px 8 -0.180037 1 C py 17 0.170339 2 N py Vector 10 Occ=0.000000D+00 E= 1.486842D-01 MO Center= 1.5D-02, 5.1D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.740158 3 H s 6 1.607937 1 C s 9 -0.559636 1 C pz 8 0.530456 1 C py 18 0.353565 2 N pz 15 -0.300652 2 N s 5 -0.260392 1 C pz 17 -0.256159 2 N py 4 0.181849 1 C py 14 0.174536 2 N pz Vector 11 Occ=0.000000D+00 E= 3.535729D-01 MO Center= 8.1D-03, 1.6D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.632774 2 N s 9 2.574699 1 C pz 20 1.531012 3 H s 6 1.479833 1 C s 18 1.080634 2 N pz 8 0.569323 1 C py 17 0.447919 2 N py 19 -0.234998 3 H s 7 0.168273 1 C px Vector 12 Occ=0.000000D+00 E= 6.959418D-01 MO Center= -5.3D-02, -2.0D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.030906 1 C px 3 1.012281 1 C px 8 0.288821 1 C py 4 -0.283604 1 C py Vector 13 Occ=0.000000D+00 E= 7.115730D-01 MO Center= -1.2D-01, -4.4D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.009763 1 C py 8 -0.962210 1 C py 9 0.477580 1 C pz 20 0.429373 3 H s 15 -0.301985 2 N s 3 0.282746 1 C px 7 -0.267949 1 C px 6 0.232988 1 C s 18 0.210324 2 N pz 17 0.190290 2 N py Vector 14 Occ=0.000000D+00 E= 8.087338D-01 MO Center= -8.4D-02, -3.1D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.915100 1 C pz 19 0.781998 3 H s 15 -0.749825 2 N s 5 -0.729013 1 C pz 20 0.580319 3 H s 6 -0.405520 1 C s 14 -0.249538 2 N pz 13 0.188944 2 N py Vector 15 Occ=0.000000D+00 E= 9.645599D-01 MO Center= 2.4D-02, 6.8D-02, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.240906 2 N pz 6 1.066163 1 C s 15 -0.901423 2 N s 20 -0.836334 3 H s 5 0.830037 1 C pz 19 0.820388 3 H s 2 0.379665 1 C s 14 -0.274475 2 N pz 17 0.230943 2 N py 8 0.184366 1 C py Vector 16 Occ=0.000000D+00 E= 1.132587D+00 MO Center= 5.9D-02, 1.8D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.145067 2 N px 12 -1.004115 2 N px 7 -0.438446 1 C px 17 -0.320809 2 N py 13 0.281319 2 N py Vector 17 Occ=0.000000D+00 E= 1.138476D+00 MO Center= 1.1D-01, 3.5D-01, 5.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.996067 2 N py 13 -0.889676 2 N py 6 0.751977 1 C s 14 -0.466141 2 N pz 9 0.453817 1 C pz 18 0.440147 2 N pz 2 -0.390490 1 C s 15 -0.313713 2 N s 16 0.280563 2 N px 12 -0.250844 2 N px center of mass -------------- x = 0.01635838 y = 0.02229264 z = 0.02630132 moments of inertia (a.u.) ------------------ 40.591081334737 -0.873519349507 -2.731495346860 -0.873519349507 37.840208693104 -9.292676222887 -2.731495346860 -9.292676222887 3.258938180348 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.017920 -0.119330 -0.119330 0.220740 1 0 1 0 -0.051601 -0.176061 -0.176061 0.300521 1 0 0 1 -1.017104 0.046389 0.046389 -1.109881 2 2 0 0 -8.487017 -4.308814 -4.308814 0.130612 2 1 1 0 -0.018962 -0.230295 -0.230295 0.441628 2 1 0 1 -0.109652 -0.740543 -0.740543 1.371435 2 0 2 0 -8.542496 -5.025742 -5.025742 1.508989 2 0 1 1 -0.369133 -2.511456 -2.511456 4.653779 2 0 0 2 -7.317568 -15.217464 -15.217464 23.117359 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.089718 -0.344027 -0.985556 -0.010338 -0.036702 -0.016332 2 N 0.108441 0.337821 1.107618 0.005469 0.019474 0.003860 3 H -0.000041 -0.000066 -2.949867 0.004869 0.017228 0.012471 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896814 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 115.5 Time prior to 1st pass: 115.5 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8608866043 -1.17D+02 1.72D-02 1.15D-01 115.8 d= 0,ls=0.0,diis 2 -92.8842529662 -2.34D-02 2.16D-03 1.63D-03 115.8 d= 0,ls=0.0,diis 3 -92.8842812186 -2.83D-05 1.51D-03 2.79D-03 115.9 d= 0,ls=0.0,diis 4 -92.8845323935 -2.51D-04 5.09D-04 4.69D-04 115.9 d= 0,ls=0.0,diis 5 -92.8845857052 -5.33D-05 3.99D-05 6.55D-07 115.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8845858540 -1.49D-07 6.38D-06 1.40D-08 116.0 d= 0,ls=0.0,diis 7 -92.8845858562 -2.21D-09 2.34D-06 1.46D-09 116.0 Total DFT energy = -92.884585856168 One electron energy = -171.855372121757 Coulomb energy = 67.727791840428 Exchange-Corr. energy = -12.546969652725 Nuclear repulsion energy = 23.789964077886 Numeric. integr. density = 13.999999458017 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428301D+01 MO Center= 7.5D-02, 2.3D-01, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984769 2 N s Vector 2 Occ=2.000000D+00 E=-1.017943D+01 MO Center= -7.4D-02, -2.8D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984608 1 C s Vector 3 Occ=2.000000D+00 E=-9.492901D-01 MO Center= 1.8D-02, 3.6D-02, 8.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546070 2 N s 10 -0.192646 2 N s 11 0.193312 2 N s 5 0.177237 1 C pz 2 0.176187 1 C s 14 -0.176003 2 N pz 6 0.163126 1 C s 1 -0.155440 1 C s Vector 4 Occ=2.000000D+00 E=-5.837189D-01 MO Center= -3.5D-02, -1.4D-01, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418971 1 C s 5 -0.305840 1 C pz 15 -0.281704 2 N s 19 0.282674 3 H s 20 0.167682 3 H s 9 -0.158946 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822191D-01 MO Center= 6.3D-02, 2.0D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.460406 2 N s 13 0.329322 2 N py 17 0.288423 2 N py 6 -0.232955 1 C s 5 -0.203865 1 C pz 8 0.188312 1 C py 4 0.168074 1 C py 14 0.151682 2 N pz Vector 6 Occ=2.000000D+00 E=-3.654782D-01 MO Center= 5.9D-03, -5.8D-03, 4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.369233 2 N px 3 0.344411 1 C px 16 0.331269 2 N px 7 0.309902 1 C px Vector 7 Occ=2.000000D+00 E=-3.507460D-01 MO Center= -7.6D-03, -5.9D-02, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402837 2 N pz 15 0.348067 2 N s 18 0.342251 2 N pz 4 -0.306779 1 C py 8 -0.243989 1 C py Vector 8 Occ=0.000000D+00 E=-4.194706D-02 MO Center= -4.2D-02, -1.7D-01, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.706381 1 C s 20 -0.619715 3 H s 17 0.455451 2 N py 8 -0.365416 1 C py 13 0.350120 2 N py 4 -0.284330 1 C py 19 -0.185657 3 H s 9 -0.164813 1 C pz 18 -0.158975 2 N pz Vector 9 Occ=0.000000D+00 E= 2.822611D-02 MO Center= -1.2D-02, -6.8D-02, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.649732 1 C px 16 -0.608490 2 N px 12 -0.384739 2 N px 3 0.376161 1 C px 8 -0.181091 1 C py 17 0.169595 2 N py Vector 10 Occ=0.000000D+00 E= 1.630567D-01 MO Center= 5.2D-03, 1.5D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.763213 3 H s 6 -1.451630 1 C s 9 0.683304 1 C pz 8 -0.626572 1 C py 18 -0.374953 2 N pz 5 0.301709 1 C pz 17 0.279153 2 N py 15 0.249811 2 N s 4 -0.207313 1 C py 7 -0.171423 1 C px Vector 11 Occ=0.000000D+00 E= 3.468755D-01 MO Center= -4.2D-02, -1.7D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.555077 2 N s 9 -2.245013 1 C pz 6 -1.745805 1 C s 18 -0.960379 2 N pz 20 -0.946648 3 H s 8 -0.856580 1 C py 17 -0.583258 2 N py 7 -0.249297 1 C px 16 -0.167078 2 N px Vector 12 Occ=0.000000D+00 E= 6.963856D-01 MO Center= -8.2D-02, -3.1D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.029544 1 C px 3 1.012393 1 C px 8 0.286948 1 C py 4 -0.282168 1 C py Vector 13 Occ=0.000000D+00 E= 7.252970D-01 MO Center= -1.6D-01, -5.8D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.988848 1 C py 8 -0.924028 1 C py 9 0.802864 1 C pz 20 0.543410 3 H s 15 -0.416296 2 N s 3 0.274786 1 C px 17 0.255983 2 N py 7 -0.253765 1 C px 6 0.247100 1 C s 18 0.225285 2 N pz Vector 14 Occ=0.000000D+00 E= 8.128251D-01 MO Center= -6.6D-02, -2.5D-01, -8.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.213132 1 C pz 19 0.920812 3 H s 5 -0.600254 1 C pz 6 -0.590542 1 C s 14 -0.258334 2 N pz 18 -0.252885 2 N pz 4 -0.212326 1 C py 15 -0.206728 2 N s 13 0.202520 2 N py Vector 15 Occ=0.000000D+00 E= 9.247834D-01 MO Center= 2.1D-02, 5.7D-02, -4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.137964 1 C s 20 -1.055582 3 H s 18 1.049565 2 N pz 5 0.919457 1 C pz 19 0.759335 3 H s 15 -0.736848 2 N s 17 0.382986 2 N py 9 -0.336606 1 C pz 2 0.313977 1 C s 8 0.210262 1 C py Vector 16 Occ=0.000000D+00 E= 1.131674D+00 MO Center= 7.7D-02, 2.4D-01, 5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.149181 2 N px 12 -1.004170 2 N px 7 -0.446417 1 C px 17 -0.320296 2 N py 13 0.279879 2 N py Vector 17 Occ=0.000000D+00 E= 1.143582D+00 MO Center= 1.2D-01, 4.0D-01, 5.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.965598 2 N py 13 0.881564 2 N py 6 -0.732606 1 C s 14 0.518893 2 N pz 9 -0.513720 1 C pz 18 -0.462638 2 N pz 2 0.342975 1 C s 15 0.322865 2 N s 5 0.295627 1 C pz 16 -0.271304 2 N px center of mass -------------- x = 0.01105359 y = -0.00960752 z = -0.02399022 moments of inertia (a.u.) ------------------ 39.616518381100 -1.793091914444 -3.586156827371 -1.793091914444 33.907281061046 -12.303454046536 -3.586156827371 -12.303454046536 6.742484846695 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020439 -0.084743 -0.084743 0.149047 1 0 1 0 -0.056933 0.036763 0.036763 -0.130459 1 0 0 1 -0.972395 0.408191 0.408191 -1.788778 2 2 0 0 -8.526335 -4.393133 -4.393133 0.259931 2 1 1 0 -0.045567 -0.470291 -0.470291 0.895015 2 1 0 1 -0.159758 -0.974548 -0.974548 1.789338 2 0 2 0 -8.664034 -5.888955 -5.888955 3.113876 2 0 1 1 -0.546722 -3.350483 -3.350483 6.154244 2 0 0 2 -7.218287 -14.117978 -14.117978 21.017668 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.140761 -0.538551 -0.957658 -0.011470 -0.041755 0.035656 2 N 0.141950 0.442985 0.986683 0.003494 0.013021 -0.028711 3 H -0.000038 -0.000052 -2.949610 0.007976 0.028734 -0.006946 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884586 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 116.2 Time prior to 1st pass: 116.2 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8273435951 -1.16D+02 2.26D-02 1.90D-01 116.4 d= 0,ls=0.0,diis 2 -92.8666451582 -3.93D-02 3.58D-03 3.61D-03 116.5 d= 0,ls=0.0,diis 3 -92.8659065926 7.39D-04 2.77D-03 1.29D-02 116.5 d= 0,ls=0.0,diis 4 -92.8672566939 -1.35D-03 5.87D-04 5.01D-04 116.5 d= 0,ls=0.0,diis 5 -92.8673165387 -5.98D-05 6.69D-05 1.78D-06 116.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8673168901 -3.51D-07 1.57D-05 1.41D-07 116.6 d= 0,ls=0.0,diis 7 -92.8673169106 -2.05D-08 3.47D-06 2.22D-09 116.6 Total DFT energy = -92.867316910569 One electron energy = -171.509774503928 Coulomb energy = 67.544972989800 Exchange-Corr. energy = -12.524270154416 Nuclear repulsion energy = 23.621754757976 Numeric. integr. density = 13.999999348691 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428760D+01 MO Center= 9.1D-02, 2.8D-01, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984730 2 N s Vector 2 Occ=2.000000D+00 E=-1.018248D+01 MO Center= -1.0D-01, -3.9D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984672 1 C s Vector 3 Occ=2.000000D+00 E=-9.535612D-01 MO Center= 1.7D-02, 2.8D-02, 4.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531586 2 N s 11 0.193998 2 N s 10 -0.191756 2 N s 2 0.175937 1 C s 6 0.162086 1 C s 14 -0.160320 2 N pz 5 0.155314 1 C pz 1 -0.154032 1 C s Vector 4 Occ=2.000000D+00 E=-5.631430D-01 MO Center= -4.5D-02, -1.7D-01, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.434463 1 C s 15 -0.344212 2 N s 5 -0.297297 1 C pz 19 0.271445 3 H s 20 0.179201 3 H s 9 -0.156927 1 C pz Vector 5 Occ=2.000000D+00 E=-3.885546D-01 MO Center= 6.6D-02, 2.0D-01, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462846 2 N s 13 0.341194 2 N py 17 0.299969 2 N py 6 -0.266818 1 C s 5 -0.210512 1 C pz 8 0.171115 1 C py Vector 6 Occ=2.000000D+00 E=-3.663642D-01 MO Center= 4.5D-03, -1.8D-02, 3.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.373021 2 N px 3 0.339342 1 C px 16 0.339084 2 N px 7 0.304037 1 C px Vector 7 Occ=2.000000D+00 E=-3.455055D-01 MO Center= -1.3D-02, -8.7D-02, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.413181 2 N pz 18 0.358150 2 N pz 15 0.324015 2 N s 4 -0.321853 1 C py 8 -0.241467 1 C py 6 0.179733 1 C s Vector 8 Occ=0.000000D+00 E=-6.678858D-02 MO Center= -3.6D-02, -1.5D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.686809 1 C s 20 -0.602269 3 H s 17 0.412535 2 N py 13 0.329946 2 N py 8 -0.291830 1 C py 4 -0.256780 1 C py 18 -0.225420 2 N pz 19 -0.205506 3 H s 14 -0.162073 2 N pz Vector 9 Occ=0.000000D+00 E= 2.668028D-02 MO Center= -2.3D-02, -1.1D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.648397 1 C px 16 -0.600041 2 N px 3 0.381461 1 C px 12 -0.382329 2 N px 8 -0.180398 1 C py 17 0.166941 2 N py Vector 10 Occ=0.000000D+00 E= 1.577937D-01 MO Center= -4.2D-03, -2.2D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.693867 3 H s 6 -1.193669 1 C s 9 0.830588 1 C pz 8 -0.609607 1 C py 18 -0.365489 2 N pz 5 0.340125 1 C pz 17 0.279895 2 N py 4 -0.215940 1 C py 7 -0.164697 1 C px 14 -0.153650 2 N pz Vector 11 Occ=0.000000D+00 E= 3.426030D-01 MO Center= -1.0D-01, -3.9D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.455646 2 N s 6 -2.002477 1 C s 9 -1.833983 1 C pz 8 -1.155214 1 C py 18 -0.862446 2 N pz 17 -0.679183 2 N py 7 -0.332231 1 C px 20 -0.324488 3 H s 16 -0.194052 2 N px Vector 12 Occ=0.000000D+00 E= 6.977350D-01 MO Center= -1.1D-01, -4.2D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.029186 1 C px 3 1.012286 1 C px 8 0.286331 1 C py 4 -0.281629 1 C py Vector 13 Occ=0.000000D+00 E= 7.355741D-01 MO Center= -1.9D-01, -7.0D-01, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.957273 1 C py 8 -0.920437 1 C py 9 0.878242 1 C pz 20 0.534578 3 H s 15 -0.315012 2 N s 5 -0.290069 1 C pz 17 0.276432 2 N py 3 0.264610 1 C px 7 -0.250888 1 C px 6 0.172792 1 C s Vector 14 Occ=0.000000D+00 E= 8.385824D-01 MO Center= -3.2D-02, -1.3D-01, -9.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.013304 3 H s 6 -0.691770 1 C s 9 0.651645 1 C pz 5 -0.489596 1 C pz 18 -0.359186 2 N pz 20 -0.344019 3 H s 4 -0.306134 1 C py 17 -0.306371 2 N py 14 -0.256642 2 N pz 15 0.227151 2 N s Vector 15 Occ=0.000000D+00 E= 8.809608D-01 MO Center= 3.8D-03, -8.6D-03, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.126751 3 H s 6 1.114767 1 C s 5 0.956211 1 C pz 18 0.829190 2 N pz 19 0.690896 3 H s 9 -0.597498 1 C pz 15 -0.590680 2 N s 17 0.457505 2 N py 4 0.250064 1 C py 2 0.232453 1 C s Vector 16 Occ=0.000000D+00 E= 1.127678D+00 MO Center= 9.3D-02, 2.9D-01, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.148406 2 N px 12 -1.003436 2 N px 7 -0.447022 1 C px 17 -0.319509 2 N py 13 0.279176 2 N py Vector 17 Occ=0.000000D+00 E= 1.138463D+00 MO Center= 1.4D-01, 4.6D-01, 5.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.906381 2 N py 13 -0.819111 2 N py 6 0.728140 1 C s 18 0.693736 2 N pz 14 -0.660527 2 N pz 9 0.450892 1 C pz 15 -0.375946 2 N s 5 -0.271962 1 C pz 16 0.256274 2 N px 12 -0.231797 2 N px center of mass -------------- x = 0.00419862 y = -0.04585847 z = -0.07346130 moments of inertia (a.u.) ------------------ 39.267890242281 -2.968954179508 -4.162146237832 -2.968954179508 29.751641773892 -14.346595065826 -4.162146237832 -14.346595065826 11.217434060428 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018120 -0.037275 -0.037275 0.056429 1 0 1 0 -0.045742 0.287206 0.287206 -0.620154 1 0 0 1 -0.914139 0.771216 0.771216 -2.456571 2 2 0 0 -8.615098 -4.520294 -4.520294 0.425489 2 1 1 0 -0.090393 -0.786064 -0.786064 1.481735 2 1 0 1 -0.209191 -1.142953 -1.142953 2.076716 2 0 2 0 -8.895006 -7.053193 -7.053193 5.211380 2 0 1 1 -0.726232 -3.972148 -3.972148 7.218064 2 0 0 2 -7.104825 -12.971193 -12.971193 18.837561 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.191011 -0.729639 -0.915105 -0.014106 -0.051977 0.059934 2 N 0.171788 0.536809 0.854772 0.002941 0.011323 -0.035266 3 H -0.000023 0.000018 -2.949342 0.011165 0.040654 -0.024668 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.867317 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 116.8 Time prior to 1st pass: 116.8 #quartets = 3.071D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7845846256 -1.17D+02 2.83D-02 2.95D-01 117.0 d= 0,ls=0.0,diis 2 -92.8439052429 -5.93D-02 5.32D-03 6.93D-03 117.1 d= 0,ls=0.0,diis 3 -92.8415492353 2.36D-03 4.24D-03 3.23D-02 117.1 d= 0,ls=0.0,diis 4 -92.8450048655 -3.46D-03 6.93D-04 5.78D-04 117.1 d= 0,ls=0.0,diis 5 -92.8450755748 -7.07D-05 1.24D-04 6.82D-06 117.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8450766505 -1.08D-06 3.27D-05 6.31D-07 117.2 d= 0,ls=0.0,diis 7 -92.8450767458 -9.53D-08 4.54D-06 2.41D-09 117.2 Total DFT energy = -92.845076745755 One electron energy = -171.693161946114 Coulomb energy = 67.634101726481 Exchange-Corr. energy = -12.517134224132 Nuclear repulsion energy = 23.731117698010 Numeric. integr. density = 14.000000033365 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428838D+01 MO Center= 1.1D-01, 3.4D-01, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984768 2 N s Vector 2 Occ=2.000000D+00 E=-1.018235D+01 MO Center= -1.2D-01, -4.6D-01, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984701 1 C s Vector 3 Occ=2.000000D+00 E=-9.659044D-01 MO Center= 2.0D-02, 3.0D-02, 3.8D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523128 2 N s 11 0.194145 2 N s 10 -0.191760 2 N s 2 0.176156 1 C s 4 0.157717 1 C py 1 -0.154024 1 C s 6 0.151593 1 C s Vector 4 Occ=2.000000D+00 E=-5.396684D-01 MO Center= -4.7D-02, -1.9D-01, -8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.438023 1 C s 15 -0.392632 2 N s 5 -0.290844 1 C pz 19 0.258403 3 H s 20 0.196321 3 H s 9 -0.161612 1 C pz Vector 5 Occ=2.000000D+00 E=-3.950777D-01 MO Center= 7.1D-02, 2.1D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466240 2 N s 13 0.347619 2 N py 6 -0.307414 1 C s 17 0.304229 2 N py 5 -0.206613 1 C pz 8 0.153256 1 C py Vector 6 Occ=2.000000D+00 E=-3.715657D-01 MO Center= 8.8D-03, -1.1D-02, 1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.377137 2 N px 16 0.344255 2 N px 3 0.336367 1 C px 7 0.294188 1 C px Vector 7 Occ=2.000000D+00 E=-3.415549D-01 MO Center= -1.5D-02, -1.0D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.404228 2 N pz 18 0.362739 2 N pz 4 -0.335983 1 C py 15 0.293288 2 N s 6 0.273720 1 C s 8 -0.222260 1 C py Vector 8 Occ=0.000000D+00 E=-8.248082D-02 MO Center= -2.4D-02, -1.1D-01, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.660221 1 C s 20 -0.622525 3 H s 17 0.357555 2 N py 13 0.291098 2 N py 18 -0.291810 2 N pz 8 -0.234116 1 C py 14 -0.226245 2 N pz 19 -0.224999 3 H s 4 -0.223500 1 C py Vector 9 Occ=0.000000D+00 E= 3.223656D-02 MO Center= -3.0D-02, -1.5D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.657514 1 C px 16 -0.600575 2 N px 3 0.384700 1 C px 12 -0.379642 2 N px 8 -0.183688 1 C py 17 0.167776 2 N py Vector 10 Occ=0.000000D+00 E= 1.380551D-01 MO Center= -1.9D-02, -8.3D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.478645 3 H s 9 0.907613 1 C pz 6 -0.891752 1 C s 8 -0.525086 1 C py 5 0.375155 1 C pz 18 -0.376566 2 N pz 17 0.272333 2 N py 4 -0.207996 1 C py 14 -0.159893 2 N pz Vector 11 Occ=0.000000D+00 E= 3.476726D-01 MO Center= -1.5D-01, -5.5D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.473232 2 N s 6 2.251686 1 C s 8 1.469900 1 C py 9 1.462656 1 C pz 17 0.774243 2 N py 18 0.751684 2 N pz 7 0.421741 1 C px 16 0.221999 2 N px Vector 12 Occ=0.000000D+00 E= 6.980250D-01 MO Center= -1.3D-01, -5.0D-01, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.026399 1 C px 3 1.010833 1 C px 8 0.286726 1 C py 4 -0.282376 1 C py Vector 13 Occ=0.000000D+00 E= 7.427862D-01 MO Center= -2.1D-01, -7.8D-01, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939207 1 C pz 4 0.903208 1 C py 8 -0.884906 1 C py 20 0.617383 3 H s 5 -0.456165 1 C pz 17 0.263363 2 N py 3 0.248844 1 C px 7 -0.240061 1 C px 15 -0.204026 2 N s 2 -0.189735 1 C s Vector 14 Occ=0.000000D+00 E= 8.490386D-01 MO Center= 1.7D-02, 4.7D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.213578 3 H s 19 -0.999003 3 H s 6 -0.843320 1 C s 5 -0.659384 1 C pz 18 -0.488423 2 N pz 9 0.418836 1 C pz 15 0.379451 2 N s 17 -0.372474 2 N py 4 -0.292136 1 C py Vector 15 Occ=0.000000D+00 E= 8.768213D-01 MO Center= -1.1D-02, -7.0D-02, -4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.198880 1 C s 15 -0.780151 2 N s 5 0.740998 1 C pz 19 -0.744215 3 H s 17 0.705295 2 N py 18 0.702935 2 N pz 9 -0.544704 1 C pz 4 0.434139 1 C py 8 0.321855 1 C py 16 0.202369 2 N px Vector 16 Occ=0.000000D+00 E= 1.126287D+00 MO Center= 1.1D-01, 3.5D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.154233 2 N px 12 -1.002488 2 N px 7 -0.460632 1 C px 17 -0.322446 2 N py 13 0.280056 2 N py Vector 17 Occ=0.000000D+00 E= 1.133757D+00 MO Center= 8.8D-02, 2.6D-01, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.243313 2 N pz 14 -1.004899 2 N pz 8 0.436626 1 C py 2 0.369808 1 C s 15 -0.282004 2 N s 19 -0.240099 3 H s 20 0.237588 3 H s 4 -0.164351 1 C py center of mass -------------- x = 0.00640880 y = -0.05390804 z = -0.12008360 moments of inertia (a.u.) ------------------ 37.977529424729 -4.226816522294 -4.265784640354 -4.226816522294 24.458328140287 -14.637831871591 -4.265784640354 -14.637831871591 15.945604619659 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.017579 -0.051901 -0.051901 0.086223 1 0 1 0 -0.039632 0.344705 0.344705 -0.729041 1 0 0 1 -0.857818 1.114045 1.114045 -3.085909 2 2 0 0 -8.686623 -4.646857 -4.646857 0.607090 2 1 1 0 -0.163959 -1.136249 -1.136249 2.108539 2 1 0 1 -0.252832 -1.187576 -1.187576 2.122319 2 0 2 0 -9.198184 -8.301502 -8.301502 7.404819 2 0 1 1 -0.883564 -4.144622 -4.144622 7.405681 2 0 0 2 -6.900136 -11.515808 -11.515808 16.131481 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.226670 -0.869016 -0.827210 -0.006895 -0.027637 0.108492 2 N 0.206610 0.640724 0.689509 -0.006649 -0.021925 -0.068886 3 H -0.000027 -0.000011 -2.949213 0.013545 0.049562 -0.039606 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.845077 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 117.4 Time prior to 1st pass: 117.4 #quartets = 3.072D+03 #integrals = 2.278D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7392260326 -1.16D+02 3.42D-02 4.00D-01 117.7 d= 0,ls=0.0,diis 2 -92.8198615615 -8.06D-02 7.44D-03 1.18D-02 117.7 d= 0,ls=0.0,diis 3 -92.8147232972 5.14D-03 6.01D-03 6.37D-02 117.7 d= 0,ls=0.0,diis 4 -92.8216266088 -6.90D-03 8.35D-04 6.64D-04 117.7 d= 0,ls=0.0,diis 5 -92.8217087036 -8.21D-05 2.08D-04 2.08D-05 117.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8217120384 -3.33D-06 4.30D-05 9.53D-07 117.8 d= 0,ls=0.0,diis 7 -92.8217121926 -1.54D-07 6.17D-06 3.77D-09 117.8 Total DFT energy = -92.821712192615 One electron energy = -171.538637304627 Coulomb energy = 67.543487664226 Exchange-Corr. energy = -12.500803822566 Nuclear repulsion energy = 23.674241270352 Numeric. integr. density = 13.999999309665 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429293D+01 MO Center= 1.3D-01, 3.9D-01, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984786 2 N s Vector 2 Occ=2.000000D+00 E=-1.018432D+01 MO Center= -1.4D-01, -5.2D-01, -3.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984726 1 C s Vector 3 Occ=2.000000D+00 E=-9.753521D-01 MO Center= 2.4D-02, 3.6D-02, -3.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522567 2 N s 11 0.193508 2 N s 10 -0.191795 2 N s 4 0.179779 1 C py 2 0.174890 1 C s 1 -0.152559 1 C s 13 -0.152679 2 N py Vector 4 Occ=2.000000D+00 E=-5.187355D-01 MO Center= -4.3D-02, -1.8D-01, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.430903 2 N s 6 0.425016 1 C s 5 -0.281702 1 C pz 19 0.244979 3 H s 20 0.214926 3 H s 9 -0.168341 1 C pz Vector 5 Occ=2.000000D+00 E=-4.030611D-01 MO Center= 8.4D-02, 2.4D-01, 9.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.490455 2 N s 6 -0.349004 1 C s 13 0.346583 2 N py 17 0.296609 2 N py 5 -0.201267 1 C pz Vector 6 Occ=2.000000D+00 E=-3.750611D-01 MO Center= 1.5D-02, 2.8D-03, -4.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.381462 2 N px 16 0.352016 2 N px 3 0.331474 1 C px 7 0.285165 1 C px Vector 7 Occ=2.000000D+00 E=-3.364143D-01 MO Center= -3.1D-02, -1.6D-01, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.382555 1 C s 14 -0.369698 2 N pz 4 0.353614 1 C py 18 -0.349325 2 N pz 15 -0.227901 2 N s 8 0.204977 1 C py Vector 8 Occ=0.000000D+00 E=-9.569115D-02 MO Center= -7.3D-03, -5.8D-02, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.650218 3 H s 6 0.607381 1 C s 18 -0.352961 2 N pz 17 0.292439 2 N py 14 -0.282298 2 N pz 19 -0.243028 3 H s 13 0.241418 2 N py 4 -0.188228 1 C py 8 -0.185984 1 C py Vector 9 Occ=0.000000D+00 E= 3.346344D-02 MO Center= -3.6D-02, -1.8D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658901 1 C px 16 -0.593864 2 N px 3 0.390658 1 C px 12 -0.376623 2 N px 8 -0.185183 1 C py 17 0.166896 2 N py Vector 10 Occ=0.000000D+00 E= 1.075681D-01 MO Center= -3.8D-02, -1.6D-01, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.214550 3 H s 9 0.907147 1 C pz 6 -0.639657 1 C s 8 -0.419293 1 C py 5 0.405167 1 C pz 18 -0.398090 2 N pz 17 0.226728 2 N py 4 -0.186565 1 C py 14 -0.180035 2 N pz Vector 11 Occ=0.000000D+00 E= 3.576352D-01 MO Center= -1.7D-01, -6.5D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.475459 2 N s 6 2.373003 1 C s 8 1.725438 1 C py 9 1.110672 1 C pz 17 0.881778 2 N py 18 0.616894 2 N pz 7 0.495216 1 C px 20 -0.412891 3 H s 16 0.253531 2 N px Vector 12 Occ=0.000000D+00 E= 6.992167D-01 MO Center= -1.5D-01, -5.6D-01, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.024695 1 C px 3 1.009130 1 C px 8 0.287967 1 C py 4 -0.283590 1 C py Vector 13 Occ=0.000000D+00 E= 7.449858D-01 MO Center= -2.1D-01, -7.8D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.041377 1 C pz 20 0.812752 3 H s 8 -0.778773 1 C py 4 0.773036 1 C py 5 -0.652485 1 C pz 19 -0.233999 3 H s 17 0.215248 2 N py 3 0.211183 1 C px 7 -0.209187 1 C px 2 -0.183987 1 C s Vector 14 Occ=0.000000D+00 E= 8.341229D-01 MO Center= -1.8D-02, -9.0D-02, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.073274 1 C s 20 -1.024177 3 H s 19 0.773569 3 H s 4 0.630969 1 C py 5 0.633555 1 C pz 17 0.596586 2 N py 15 -0.489526 2 N s 18 0.459212 2 N pz 9 -0.408312 1 C pz 3 0.183202 1 C px Vector 15 Occ=0.000000D+00 E= 8.888461D-01 MO Center= 1.5D-02, 2.4D-02, -7.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.982702 1 C s 19 -0.960395 3 H s 15 -0.886591 2 N s 17 0.766261 2 N py 18 0.611598 2 N pz 5 0.577472 1 C pz 20 0.484580 3 H s 8 0.472400 1 C py 9 -0.371037 1 C pz 4 0.341064 1 C py Vector 16 Occ=0.000000D+00 E= 1.115927D+00 MO Center= 1.1D-01, 3.2D-01, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.193434 2 N pz 14 -0.992383 2 N pz 8 0.407202 1 C py 13 0.264858 2 N py 9 -0.262181 1 C pz 17 -0.262918 2 N py 2 0.193852 1 C s 15 -0.191433 2 N s 19 -0.163450 3 H s Vector 17 Occ=0.000000D+00 E= 1.122313D+00 MO Center= 1.3D-01, 4.0D-01, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.155824 2 N px 12 -1.000949 2 N px 7 -0.467854 1 C px 17 -0.324832 2 N py 13 0.281309 2 N py center of mass -------------- x = 0.01005769 y = -0.05610548 z = -0.16264826 moments of inertia (a.u.) ------------------ 37.277752674381 -5.549202834321 -3.995572749970 -5.549202834321 19.578541111467 -13.623669055784 -3.995572749970 -13.623669055784 20.892397388625 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.013326 -0.074404 -0.074404 0.135483 1 0 1 0 -0.021012 0.368870 0.368870 -0.758753 1 0 0 1 -0.801120 1.429642 1.429642 -3.660404 2 2 0 0 -8.791464 -4.795519 -4.795519 0.799574 2 1 1 0 -0.256577 -1.511643 -1.511643 2.766708 2 1 0 1 -0.269822 -1.122637 -1.122637 1.975452 2 0 2 0 -9.596002 -9.642789 -9.642789 9.689577 2 0 1 1 -0.950077 -3.942121 -3.942121 6.934165 2 0 0 2 -6.658844 -10.160522 -10.160522 13.662200 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.257219 -0.988760 -0.719645 0.000126 -0.003492 0.119185 2 N 0.239823 0.739083 0.515213 -0.013899 -0.047082 -0.071757 3 H 0.000035 0.000225 -2.949027 0.013773 0.050574 -0.047428 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.821712 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 118.0 Time prior to 1st pass: 118.0 #quartets = 3.072D+03 #integrals = 2.278D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6963230816 -1.16D+02 3.95D-02 4.86D-01 118.1 d= 0,ls=0.0,diis 2 -92.7967931282 -1.00D-01 9.67D-03 1.79D-02 118.2 d= 0,ls=0.0,diis 3 -92.7883886266 8.40D-03 7.79D-03 1.01D-01 118.2 d= 0,ls=0.0,diis 4 -92.7993602967 -1.10D-02 1.01D-03 7.15D-04 118.2 d= 0,ls=0.0,diis 5 -92.7994474454 -8.71D-05 3.14D-04 5.08D-05 118.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7994561329 -8.69D-06 4.76D-05 9.80D-07 118.3 d= 0,ls=0.0,diis 7 -92.7994563072 -1.74D-07 7.06D-06 4.58D-09 118.3 Total DFT energy = -92.799456307208 One electron energy = -171.233084786152 Coulomb energy = 67.373557122011 Exchange-Corr. energy = -12.481884087910 Nuclear repulsion energy = 23.541955444843 Numeric. integr. density = 13.999999887153 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429885D+01 MO Center= 1.4D-01, 4.3D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984764 2 N s Vector 2 Occ=2.000000D+00 E=-1.018687D+01 MO Center= -1.5D-01, -5.8D-01, -3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984724 1 C s Vector 3 Occ=2.000000D+00 E=-9.833525D-01 MO Center= 2.5D-02, 3.3D-02, -6.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.527782 2 N s 4 0.195275 1 C py 10 -0.192110 2 N s 11 0.192586 2 N s 2 0.172769 1 C s 13 -0.168705 2 N py 1 -0.150378 1 C s Vector 4 Occ=2.000000D+00 E=-4.989733D-01 MO Center= -3.4D-02, -1.5D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.444233 2 N s 6 -0.389798 1 C s 5 0.271590 1 C pz 20 -0.236690 3 H s 19 -0.231978 3 H s 9 0.176706 1 C pz 14 0.176115 2 N pz Vector 5 Occ=2.000000D+00 E=-4.130091D-01 MO Center= 9.6D-02, 2.8D-01, 2.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525077 2 N s 6 -0.391710 1 C s 13 0.340101 2 N py 17 0.278720 2 N py 5 -0.183085 1 C pz 2 -0.151878 1 C s Vector 6 Occ=2.000000D+00 E=-3.777953D-01 MO Center= 2.0D-02, 1.3D-02, -1.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.385952 2 N px 16 0.360924 2 N px 3 0.325806 1 C px 7 0.276294 1 C px Vector 7 Occ=2.000000D+00 E=-3.304052D-01 MO Center= -6.1D-02, -2.7D-01, -8.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490736 1 C s 4 -0.368903 1 C py 14 0.314508 2 N pz 18 0.314083 2 N pz 13 0.203940 2 N py 8 -0.186954 1 C py 17 0.179374 2 N py 15 0.150928 2 N s Vector 8 Occ=0.000000D+00 E=-1.060808D-01 MO Center= 8.6D-03, -1.3D-03, -7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.698812 3 H s 6 -0.536560 1 C s 18 0.394856 2 N pz 14 0.319653 2 N pz 19 0.262778 3 H s 17 -0.218275 2 N py 13 -0.183275 2 N py Vector 9 Occ=0.000000D+00 E= 3.312986D-02 MO Center= -4.5D-02, -2.1D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.657032 1 C px 16 -0.584224 2 N px 3 0.398046 1 C px 12 -0.373257 2 N px 8 -0.185544 1 C py 17 0.164975 2 N py Vector 10 Occ=0.000000D+00 E= 7.268333D-02 MO Center= -5.9D-02, -2.5D-01, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.923218 3 H s 9 0.863148 1 C pz 5 0.432352 1 C pz 6 -0.429388 1 C s 18 -0.431068 2 N pz 8 -0.319994 1 C py 14 -0.215764 2 N pz 17 0.161220 2 N py 4 -0.156453 1 C py Vector 11 Occ=0.000000D+00 E= 3.702835D-01 MO Center= -1.9D-01, -7.2D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.470410 2 N s 6 2.403143 1 C s 8 1.913549 1 C py 17 0.984917 2 N py 9 0.787010 1 C pz 7 0.548706 1 C px 20 -0.528738 3 H s 18 0.447963 2 N pz 16 0.282874 2 N px 13 0.150180 2 N py Vector 12 Occ=0.000000D+00 E= 7.011133D-01 MO Center= -1.6D-01, -6.3D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.023695 1 C px 3 1.007281 1 C px 8 0.289071 1 C py 4 -0.284434 1 C py Vector 13 Occ=0.000000D+00 E= 7.378466D-01 MO Center= -1.7D-01, -6.5D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.103107 1 C pz 20 0.983700 3 H s 5 -0.781348 1 C pz 8 -0.586262 1 C py 4 0.577355 1 C py 19 -0.432028 3 H s 17 0.174615 2 N py 3 0.154740 1 C px 7 -0.153844 1 C px Vector 14 Occ=0.000000D+00 E= 8.344546D-01 MO Center= -6.0D-02, -2.5D-01, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.225091 1 C s 4 0.893173 1 C py 17 0.830507 2 N py 20 -0.677996 3 H s 15 -0.656366 2 N s 5 0.531068 1 C pz 19 0.455921 3 H s 18 0.410911 2 N pz 9 -0.317621 1 C pz 3 0.257848 1 C px Vector 15 Occ=0.000000D+00 E= 8.785388D-01 MO Center= -1.3D-02, -6.8D-02, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.081757 3 H s 15 0.819301 2 N s 20 -0.745098 3 H s 17 -0.636533 2 N py 6 -0.598965 1 C s 8 -0.592579 1 C py 18 -0.505320 2 N pz 5 -0.499576 1 C pz 9 0.382891 1 C pz 2 -0.238888 1 C s Vector 16 Occ=0.000000D+00 E= 1.101978D+00 MO Center= 1.4D-01, 4.1D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.098783 2 N pz 14 -0.976025 2 N pz 17 -0.444558 2 N py 9 -0.383491 1 C pz 13 0.350182 2 N py 8 0.275528 1 C py 6 0.150489 1 C s Vector 17 Occ=0.000000D+00 E= 1.117291D+00 MO Center= 1.4D-01, 4.3D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.155798 2 N px 12 -0.999329 2 N px 7 -0.472764 1 C px 17 -0.326380 2 N py 13 0.282199 2 N py center of mass -------------- x = 0.00907453 y = -0.07173839 z = -0.18662714 moments of inertia (a.u.) ------------------ 36.963185130579 -6.747284484981 -3.292334044974 -6.747284484981 15.428351491268 -11.152525643285 -3.292334044974 -11.152525643285 25.415328305390 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.005339 -0.063772 -0.063772 0.122204 1 0 1 0 0.009610 0.489798 0.489798 -0.969986 1 0 0 1 -0.760463 1.611776 1.611776 -3.984015 2 2 0 0 -8.909591 -4.940361 -4.940361 0.971130 2 1 1 0 -0.358292 -1.861409 -1.861409 3.364526 2 1 0 1 -0.249138 -0.936071 -0.936071 1.623004 2 0 2 0 -10.042067 -10.924059 -10.924059 11.806050 2 0 1 1 -0.888475 -3.322402 -3.322402 5.756329 2 0 0 2 -6.393723 -8.961242 -8.961242 11.528760 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.285650 -1.100798 -0.576333 0.007686 0.023144 0.108448 2 N 0.262286 0.804941 0.346151 -0.019364 -0.066481 -0.055607 3 H 0.000103 0.000220 -2.949077 0.011678 0.043338 -0.052841 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.799456 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 118.5 Time prior to 1st pass: 118.5 #quartets = 3.073D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6660387139 -1.16D+02 4.36D-02 5.25D-01 118.7 d= 0,ls=0.0,diis 2 -92.7808901661 -1.15D-01 1.17D-02 2.49D-02 118.8 d= 0,ls=0.0,diis 3 -92.7695521153 1.13D-02 9.30D-03 1.35D-01 118.8 d= 0,ls=0.0,diis 4 -92.7843566087 -1.48D-02 1.13D-03 6.72D-04 118.9 d= 0,ls=0.0,diis 5 -92.7844360459 -7.94D-05 3.87D-04 7.79D-05 118.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7844500795 -1.40D-05 5.42D-05 1.09D-06 118.9 d= 0,ls=0.0,diis 7 -92.7844503009 -2.21D-07 6.02D-06 3.92D-09 119.0 Total DFT energy = -92.784450300920 One electron energy = -170.552497036481 Coulomb energy = 67.010489985489 Exchange-Corr. energy = -12.456151598134 Nuclear repulsion energy = 23.213708348206 Numeric. integr. density = 14.000000439883 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430746D+01 MO Center= 1.5D-01, 4.5D-01, 9.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984709 2 N s Vector 2 Occ=2.000000D+00 E=-1.019137D+01 MO Center= -1.7D-01, -6.4D-01, -2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984721 1 C s Vector 3 Occ=2.000000D+00 E=-9.855817D-01 MO Center= 2.5D-02, 2.9D-02, -8.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537171 2 N s 4 0.201782 1 C py 10 -0.192316 2 N s 11 0.191356 2 N s 13 -0.178020 2 N py 2 0.169302 1 C s Vector 4 Occ=2.000000D+00 E=-4.818710D-01 MO Center= -2.0D-02, -1.1D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.432110 2 N s 6 -0.337593 1 C s 5 0.259273 1 C pz 20 -0.257759 3 H s 19 -0.221876 3 H s 14 0.217261 2 N pz 9 0.183315 1 C pz 18 0.180839 2 N pz Vector 5 Occ=2.000000D+00 E=-4.258878D-01 MO Center= 1.0D-01, 3.0D-01, -5.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.559464 2 N s 6 -0.434491 1 C s 13 0.327151 2 N py 17 0.252783 2 N py 2 -0.161942 1 C s 20 0.154053 3 H s 5 -0.150887 1 C pz Vector 6 Occ=2.000000D+00 E=-3.775136D-01 MO Center= 2.4D-02, 2.2D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.390134 2 N px 16 0.371934 2 N px 3 0.318256 1 C px 7 0.269782 1 C px Vector 7 Occ=2.000000D+00 E=-3.236919D-01 MO Center= -9.7D-02, -4.0D-01, -3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.580016 1 C s 4 -0.378357 1 C py 18 0.256703 2 N pz 13 0.252666 2 N py 14 0.243166 2 N pz 17 0.239198 2 N py 8 -0.174164 1 C py Vector 8 Occ=0.000000D+00 E=-1.124012D-01 MO Center= 2.1D-02, 4.8D-02, -8.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.752538 3 H s 6 -0.443530 1 C s 18 0.418106 2 N pz 14 0.337492 2 N pz 19 0.280743 3 H s Vector 9 Occ=0.000000D+00 E= 2.755193D-02 MO Center= -5.5D-02, -2.5D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.647004 1 C px 16 -0.567309 2 N px 3 0.407359 1 C px 12 -0.369309 2 N px 8 -0.183556 1 C py 17 0.160955 2 N py Vector 10 Occ=0.000000D+00 E= 3.850910D-02 MO Center= -7.7D-02, -3.2D-01, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.807302 1 C pz 20 0.643938 3 H s 18 -0.459934 2 N pz 5 0.453070 1 C pz 6 -0.269329 1 C s 14 -0.256947 2 N pz 8 -0.225397 1 C py Vector 11 Occ=0.000000D+00 E= 3.803010D-01 MO Center= -2.0D-01, -7.5D-01, -3.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.405468 2 N s 6 2.333010 1 C s 8 2.007310 1 C py 17 1.068618 2 N py 7 0.574865 1 C px 20 -0.530188 3 H s 9 0.474498 1 C pz 16 0.306079 2 N px 18 0.256050 2 N pz 13 0.178976 2 N py Vector 12 Occ=0.000000D+00 E= 7.041862D-01 MO Center= -1.8D-01, -6.8D-01, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.024350 1 C px 3 1.005795 1 C px 8 0.290623 1 C py 4 -0.285362 1 C py Vector 13 Occ=0.000000D+00 E= 7.280928D-01 MO Center= -1.4D-01, -5.4D-01, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.083179 1 C pz 20 1.044981 3 H s 5 -0.806251 1 C pz 19 -0.545399 3 H s 4 0.450511 1 C py 8 -0.421258 1 C py 17 0.201389 2 N py Vector 14 Occ=0.000000D+00 E= 8.187945D-01 MO Center= -6.4D-02, -2.8D-01, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.103128 1 C s 17 0.960389 2 N py 4 0.884539 1 C py 15 -0.830191 2 N s 5 0.633920 1 C pz 9 -0.514522 1 C pz 18 0.415622 2 N pz 16 0.277178 2 N px 3 0.258130 1 C px 19 -0.221064 3 H s Vector 15 Occ=0.000000D+00 E= 8.696919D-01 MO Center= -9.3D-02, -3.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.085677 3 H s 20 -0.953918 3 H s 8 -0.596322 1 C py 4 0.462802 1 C py 15 0.319490 2 N s 9 0.308171 1 C pz 18 -0.291027 2 N pz 5 -0.279032 1 C pz 2 -0.266967 1 C s 6 0.254804 1 C s Vector 16 Occ=0.000000D+00 E= 1.092201D+00 MO Center= 1.3D-01, 4.1D-01, 5.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.016981 2 N pz 14 0.938797 2 N pz 2 0.488701 1 C s 17 0.487328 2 N py 9 0.391992 1 C pz 6 -0.325116 1 C s 13 -0.315417 2 N py Vector 17 Occ=0.000000D+00 E= 1.110122D+00 MO Center= 1.5D-01, 4.5D-01, 9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150290 2 N px 12 -0.997664 2 N px 7 -0.468257 1 C px 17 -0.326336 2 N py 13 0.283034 2 N py center of mass -------------- x = 0.00458357 y = -0.09356973 z = -0.20116468 moments of inertia (a.u.) ------------------ 37.455935902648 -7.823471507608 -2.275212130411 -7.823471507608 12.429542920523 -7.613088542412 -2.275212130411 -7.613088542412 29.517111192452 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.003564 -0.028977 -0.028977 0.061518 1 0 1 0 0.042027 0.653465 0.653465 -1.264903 1 0 0 1 -0.737348 1.721366 1.721366 -4.180079 2 2 0 0 -9.039647 -5.081246 -5.081246 1.122846 2 1 1 0 -0.456711 -2.181147 -2.181147 3.905582 2 1 0 1 -0.186610 -0.655785 -0.655785 1.124960 2 0 2 0 -10.495656 -12.124332 -12.124332 13.753009 2 0 1 1 -0.680858 -2.370537 -2.370537 4.060215 2 0 0 2 -6.153444 -8.053212 -8.053212 9.952980 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.312673 -1.203298 -0.414485 0.008509 0.027016 0.074541 2 N 0.276782 0.850668 0.179411 -0.015902 -0.055346 -0.017588 3 H 0.000080 0.000210 -2.949046 0.007393 0.028330 -0.056953 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.784450 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 119.1 Time prior to 1st pass: 119.1 #quartets = 3.072D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6505218702 -1.16D+02 4.60D-02 5.37D-01 119.3 d= 0,ls=0.0,diis 2 -92.7734120418 -1.23D-01 1.24D-02 2.88D-02 119.4 d= 0,ls=0.0,diis 3 -92.7624544352 1.10D-02 9.53D-03 1.37D-01 119.4 d= 0,ls=0.0,diis 4 -92.7774120988 -1.50D-02 1.05D-03 5.29D-04 119.4 d= 0,ls=0.0,diis 5 -92.7774757772 -6.37D-05 3.47D-04 5.56D-05 119.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7774858451 -1.01D-05 6.80D-05 1.87D-06 119.5 d= 0,ls=0.0,diis 7 -92.7774862297 -3.85D-07 1.01D-05 1.07D-08 119.5 d= 0,ls=0.0,diis 8 -92.7774862310 -1.27D-09 3.86D-06 9.51D-09 119.6 Total DFT energy = -92.777486230983 One electron energy = -170.133905643684 Coulomb energy = 66.789525026418 Exchange-Corr. energy = -12.443550389666 Nuclear repulsion energy = 23.010444775949 Numeric. integr. density = 14.000000259575 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431229D+01 MO Center= 1.5D-01, 4.6D-01, 3.1D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984672 2 N s Vector 2 Occ=2.000000D+00 E=-1.019405D+01 MO Center= -1.8D-01, -6.8D-01, -1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984692 1 C s Vector 3 Occ=2.000000D+00 E=-9.872707D-01 MO Center= 2.3D-02, 1.8D-02, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546578 2 N s 4 0.203140 1 C py 10 -0.192832 2 N s 11 0.190123 2 N s 13 -0.183151 2 N py 2 0.166506 1 C s Vector 4 Occ=2.000000D+00 E=-4.685769D-01 MO Center= -6.5D-03, -6.5D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.295090 2 N s 20 -0.295676 3 H s 14 0.268685 2 N pz 5 0.259665 1 C pz 18 0.243878 2 N pz 19 -0.225504 3 H s 6 -0.195058 1 C s 9 0.188596 1 C pz Vector 5 Occ=2.000000D+00 E=-4.387604D-01 MO Center= 1.0D-01, 3.0D-01, -8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.646077 2 N s 6 -0.509408 1 C s 13 0.309383 2 N py 17 0.222673 2 N py 2 -0.178573 1 C s Vector 6 Occ=2.000000D+00 E=-3.771914D-01 MO Center= 2.5D-02, 2.3D-02, -4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.392906 2 N px 16 0.380368 2 N px 3 0.312785 1 C px 7 0.264329 1 C px Vector 7 Occ=2.000000D+00 E=-3.180107D-01 MO Center= -1.3D-01, -5.1D-01, -1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.641499 1 C s 4 -0.381481 1 C py 13 0.285600 2 N py 17 0.282204 2 N py 18 0.183123 2 N pz 8 -0.164991 1 C py 14 0.164219 2 N pz Vector 8 Occ=0.000000D+00 E=-1.119023D-01 MO Center= 2.0D-02, 4.9D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.814317 3 H s 18 0.406159 2 N pz 6 -0.345850 1 C s 14 0.322574 2 N pz 19 0.295782 3 H s 15 -0.191840 2 N s 9 0.177098 1 C pz Vector 9 Occ=0.000000D+00 E= 1.507250D-02 MO Center= -8.4D-02, -3.6D-01, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.754732 1 C pz 18 -0.506379 2 N pz 5 0.456096 1 C pz 20 0.358365 3 H s 14 -0.306720 2 N pz 6 -0.150407 1 C s Vector 10 Occ=0.000000D+00 E= 2.426412D-02 MO Center= -6.3D-02, -2.9D-01, -8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.640117 1 C px 16 -0.555673 2 N px 3 0.414464 1 C px 12 -0.365633 2 N px 8 -0.182390 1 C py 17 0.158338 2 N py Vector 11 Occ=0.000000D+00 E= 3.877098D-01 MO Center= -2.0D-01, -7.7D-01, -1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.354088 2 N s 6 2.255300 1 C s 8 2.042671 1 C py 17 1.114693 2 N py 7 0.584168 1 C px 20 -0.465052 3 H s 16 0.318279 2 N px 13 0.196872 2 N py 9 0.176893 1 C pz Vector 12 Occ=0.000000D+00 E= 7.070183D-01 MO Center= -1.9D-01, -7.2D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.024605 1 C px 3 1.004280 1 C px 8 0.291957 1 C py 4 -0.286170 1 C py Vector 13 Occ=0.000000D+00 E= 7.211591D-01 MO Center= -1.1D-01, -4.5D-01, -4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.069167 3 H s 9 1.006561 1 C pz 5 -0.776745 1 C pz 19 -0.621769 3 H s 4 0.409827 1 C py 8 -0.325090 1 C py 17 0.277112 2 N py 15 -0.205579 2 N s Vector 14 Occ=0.000000D+00 E= 7.881110D-01 MO Center= -9.9D-02, -4.0D-01, -3.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.802573 2 N py 6 0.774320 1 C s 4 0.744033 1 C py 15 -0.705469 2 N s 9 -0.693703 1 C pz 5 0.685293 1 C pz 19 -0.456251 3 H s 18 0.315145 2 N pz 20 0.241214 3 H s 16 0.232483 2 N px Vector 15 Occ=0.000000D+00 E= 8.747705D-01 MO Center= -1.1D-01, -4.3D-01, -8.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.928912 3 H s 20 -0.904264 3 H s 4 0.715216 1 C py 6 0.564640 1 C s 8 -0.503992 1 C py 18 -0.302269 2 N pz 17 0.263893 2 N py 9 0.242988 1 C pz 5 -0.212534 1 C pz 3 0.201234 1 C px Vector 16 Occ=0.000000D+00 E= 1.090530D+00 MO Center= 9.5D-02, 2.7D-01, -8.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.917923 2 N pz 14 -0.845987 2 N pz 2 -0.804990 1 C s 6 0.510945 1 C s 17 -0.499417 2 N py 9 -0.346800 1 C pz 13 0.281786 2 N py Vector 17 Occ=0.000000D+00 E= 1.105102D+00 MO Center= 1.5D-01, 4.6D-01, 3.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.146121 2 N px 12 -0.996672 2 N px 7 -0.465942 1 C px 17 -0.326566 2 N py 13 0.283980 2 N py center of mass -------------- x = -0.00152560 y = -0.12151685 z = -0.21254400 moments of inertia (a.u.) ------------------ 37.831939572623 -8.473211787673 -0.960759003772 -8.473211787673 10.648944501864 -3.024067340676 -0.960759003772 -3.024067340676 32.034865004358 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.007031 0.013992 0.013992 -0.020954 1 0 1 0 0.056123 0.849260 0.849260 -1.642398 1 0 0 1 -0.742591 1.795414 1.795414 -4.333420 2 2 0 0 -9.123483 -5.168180 -5.168180 1.212878 2 1 1 0 -0.533540 -2.386139 -2.386139 4.238738 2 1 0 1 -0.086494 -0.285504 -0.285504 0.484514 2 0 2 0 -10.835844 -12.919298 -12.919298 15.002752 2 0 1 1 -0.339016 -1.099834 -1.099834 1.860652 2 0 0 2 -5.934565 -7.485069 -7.485069 9.035572 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.331541 -1.278640 -0.237820 0.011087 0.037101 0.042778 2 N 0.281161 0.861330 0.006056 -0.013189 -0.047080 0.018764 3 H 0.000165 0.000129 -2.948892 0.002102 0.009978 -0.061542 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.777486 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 119.7 Time prior to 1st pass: 119.7 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6526755296 -1.16D+02 4.65D-02 5.23D-01 120.0 d= 0,ls=0.0,diis 2 -92.7757007125 -1.23D-01 1.23D-02 2.99D-02 120.0 d= 0,ls=0.0,diis 3 -92.7660990204 9.60D-03 9.14D-03 1.26D-01 120.0 d= 0,ls=0.0,diis 4 -92.7798665483 -1.38D-02 9.41D-04 4.16D-04 120.0 d= 0,ls=0.0,diis 5 -92.7799210309 -5.45D-05 2.59D-04 2.41D-05 120.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7799250944 -4.06D-06 7.70D-05 2.79D-06 120.1 d= 0,ls=0.0,diis 7 -92.7799256416 -5.47D-07 1.41D-05 2.07D-08 120.1 d= 0,ls=0.0,diis 8 -92.7799256442 -2.56D-09 5.34D-06 1.36D-08 120.2 Total DFT energy = -92.779925644199 One electron energy = -169.845095564286 Coulomb energy = 66.643245380889 Exchange-Corr. energy = -12.438366657595 Nuclear repulsion energy = 22.860291196793 Numeric. integr. density = 14.000001027404 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431353D+01 MO Center= 1.5D-01, 4.5D-01, -8.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984664 2 N s Vector 2 Occ=2.000000D+00 E=-1.019638D+01 MO Center= -1.8D-01, -7.0D-01, -2.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984660 1 C s Vector 3 Occ=2.000000D+00 E=-9.854722D-01 MO Center= 1.9D-02, 2.9D-03, -1.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556130 2 N s 4 0.198936 1 C py 10 -0.193540 2 N s 11 0.188859 2 N s 13 -0.183355 2 N py 2 0.164130 1 C s Vector 4 Occ=2.000000D+00 E=-4.696010D-01 MO Center= 4.2D-02, 1.0D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.313013 3 H s 14 0.299256 2 N pz 18 0.280163 2 N pz 19 -0.216266 3 H s 5 0.208327 1 C pz 6 0.161951 1 C s 13 -0.156227 2 N py Vector 5 Occ=2.000000D+00 E=-4.402258D-01 MO Center= 6.3D-02, 1.6D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.687061 2 N s 6 -0.516425 1 C s 13 0.251938 2 N py 17 0.181391 2 N py 2 -0.160550 1 C s 10 -0.153208 2 N s Vector 6 Occ=2.000000D+00 E=-3.753113D-01 MO Center= 2.4D-02, 1.6D-02, -6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.393838 2 N px 16 0.386828 2 N px 3 0.309051 1 C px 7 0.261065 1 C px Vector 7 Occ=2.000000D+00 E=-3.139345D-01 MO Center= -1.5D-01, -5.8D-01, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674399 1 C s 4 -0.375744 1 C py 17 0.305901 2 N py 13 0.302049 2 N py 8 -0.158221 1 C py Vector 8 Occ=0.000000D+00 E=-1.061002D-01 MO Center= -1.7D-03, -2.5D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.854161 3 H s 18 0.352047 2 N pz 19 0.301363 3 H s 15 -0.278858 2 N s 14 0.270665 2 N pz 9 0.265293 1 C pz 6 -0.251999 1 C s 5 0.221049 1 C pz Vector 9 Occ=0.000000D+00 E= 4.526686D-03 MO Center= -7.4D-02, -3.3D-01, -7.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.691782 1 C pz 18 -0.564722 2 N pz 5 0.428831 1 C pz 14 -0.356805 2 N pz Vector 10 Occ=0.000000D+00 E= 2.143113D-02 MO Center= -7.0D-02, -3.1D-01, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633678 1 C px 16 -0.547411 2 N px 3 0.419657 1 C px 12 -0.362171 2 N px 8 -0.181457 1 C py 17 0.156764 2 N py Vector 11 Occ=0.000000D+00 E= 3.908695D-01 MO Center= -2.0D-01, -7.6D-01, 1.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.297995 2 N s 6 2.170506 1 C s 8 2.015877 1 C py 17 1.122484 2 N py 7 0.575791 1 C px 20 -0.370122 3 H s 16 0.319566 2 N px 13 0.203470 2 N py Vector 12 Occ=0.000000D+00 E= 7.097267D-01 MO Center= -1.9D-01, -7.5D-01, -2.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.025228 1 C px 3 1.002986 1 C px 8 0.293597 1 C py 4 -0.287233 1 C py Vector 13 Occ=0.000000D+00 E= 7.187204D-01 MO Center= -9.2D-02, -3.7D-01, -5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.082640 3 H s 9 0.889756 1 C pz 5 -0.715361 1 C pz 19 -0.686039 3 H s 4 0.431662 1 C py 17 0.357224 2 N py 8 -0.307927 1 C py 15 -0.246438 2 N s Vector 14 Occ=0.000000D+00 E= 7.605163D-01 MO Center= -1.5D-01, -5.6D-01, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.827955 1 C pz 5 -0.739454 1 C pz 4 -0.671347 1 C py 17 -0.598526 2 N py 6 -0.506748 1 C s 15 0.499892 2 N s 19 0.448784 3 H s 20 -0.261371 3 H s 18 -0.213301 2 N pz 3 -0.201812 1 C px Vector 15 Occ=0.000000D+00 E= 8.772882D-01 MO Center= -9.9D-02, -3.8D-01, -6.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.875952 3 H s 19 -0.841866 3 H s 4 -0.776504 1 C py 6 -0.606220 1 C s 8 0.415374 1 C py 18 0.399958 2 N pz 17 -0.336010 2 N py 14 -0.243422 2 N pz 5 0.234890 1 C pz 13 -0.225328 2 N py Vector 16 Occ=0.000000D+00 E= 1.093469D+00 MO Center= 3.4D-02, 5.5D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.062386 1 C s 18 -0.800192 2 N pz 14 0.715250 2 N pz 6 -0.685867 1 C s 17 0.494451 2 N py 9 0.266256 1 C pz 13 -0.260964 2 N py 19 -0.155439 3 H s Vector 17 Occ=0.000000D+00 E= 1.101858D+00 MO Center= 1.5D-01, 4.4D-01, -8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.141172 2 N px 12 -0.996461 2 N px 7 -0.461648 1 C px 17 -0.326789 2 N py 13 0.285343 2 N py center of mass -------------- x = -0.00869676 y = -0.15332450 z = -0.22162739 moments of inertia (a.u.) ------------------ 38.320148551778 -8.692900869274 0.484884491800 -8.692900869274 10.354578203416 2.048755175156 0.484884491800 2.048755175156 32.931698783684 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.002846 0.060361 0.060361 -0.117875 1 0 1 0 0.044698 1.058294 1.058294 -2.071889 1 0 0 1 -0.768498 1.843645 1.843645 -4.455789 2 2 0 0 -9.161231 -5.201834 -5.201834 1.242436 2 1 1 0 -0.569486 -2.466793 -2.466793 4.364101 2 1 0 1 0.034623 0.125486 0.125486 -0.216350 2 0 2 0 -10.996908 -13.268814 -13.268814 15.540720 2 0 1 1 0.078604 0.322095 0.322095 -0.565585 2 0 0 2 -5.799864 -7.356343 -7.356343 8.912822 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.342841 -1.327743 -0.054081 0.010738 0.036848 0.014349 2 N 0.277024 0.842047 -0.168926 -0.007728 -0.029354 0.052421 3 H 0.000007 0.000242 -2.948817 -0.003010 -0.007494 -0.066769 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.779926 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 120.4 Time prior to 1st pass: 120.4 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6715834119 -1.15D+02 4.52D-02 4.68D-01 120.6 d= 0,ls=0.0,diis 2 -92.7862068798 -1.15D-01 1.19D-02 2.85D-02 120.6 d= 0,ls=0.0,diis 3 -92.7772282401 8.98D-03 8.75D-03 1.19D-01 120.6 d= 0,ls=0.0,diis 4 -92.7902343833 -1.30D-02 9.01D-04 3.70D-04 120.6 d= 0,ls=0.0,diis 5 -92.7902869758 -5.26D-05 1.80D-04 8.11D-06 120.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7902883792 -1.40D-06 6.39D-05 2.04D-06 120.7 d= 0,ls=0.0,diis 7 -92.7902887539 -3.75D-07 1.72D-05 3.77D-08 120.7 d= 0,ls=0.0,diis 8 -92.7902887557 -1.78D-09 8.30D-06 3.55D-08 120.8 Total DFT energy = -92.790288755701 One electron energy = -169.341810983292 Coulomb energy = 66.392183693447 Exchange-Corr. energy = -12.428721562654 Nuclear repulsion energy = 22.588060096798 Numeric. integr. density = 14.000000194783 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431367D+01 MO Center= 1.4D-01, 4.3D-01, -1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984671 2 N s Vector 2 Occ=2.000000D+00 E=-1.020123D+01 MO Center= -1.8D-01, -7.2D-01, 7.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984653 1 C s Vector 3 Occ=2.000000D+00 E=-9.757045D-01 MO Center= 1.5D-02, -1.1D-02, -1.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566901 2 N s 10 -0.194395 2 N s 4 0.187507 1 C py 11 0.187621 2 N s 13 -0.176882 2 N py 2 0.161119 1 C s Vector 4 Occ=2.000000D+00 E=-4.859906D-01 MO Center= 6.3D-02, 1.7D-01, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.316239 1 C s 15 -0.315571 2 N s 14 0.293414 2 N pz 20 -0.279885 3 H s 18 0.263377 2 N pz 19 -0.199250 3 H s 13 -0.176989 2 N py Vector 5 Occ=2.000000D+00 E=-4.288740D-01 MO Center= 3.5D-02, 5.9D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.598981 2 N s 6 -0.439740 1 C s 13 0.220752 2 N py 17 0.176501 2 N py 14 0.163844 2 N pz 5 0.155089 1 C pz 18 0.154271 2 N pz Vector 6 Occ=2.000000D+00 E=-3.697416D-01 MO Center= 2.1D-02, 5.3D-03, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.393381 2 N px 16 0.393634 2 N px 3 0.305226 1 C px 7 0.261070 1 C px Vector 7 Occ=2.000000D+00 E=-3.117718D-01 MO Center= -1.5D-01, -6.0D-01, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679659 1 C s 4 -0.357468 1 C py 17 0.317489 2 N py 13 0.307714 2 N py 5 0.150084 1 C pz 8 -0.150453 1 C py Vector 8 Occ=0.000000D+00 E=-9.810595D-02 MO Center= -3.9D-02, -1.6D-01, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.833158 3 H s 9 0.363628 1 C pz 15 -0.354134 2 N s 5 0.299971 1 C pz 19 0.290643 3 H s 18 0.261595 2 N pz 14 0.189444 2 N pz 6 -0.173133 1 C s Vector 9 Occ=0.000000D+00 E= 5.201244D-03 MO Center= -5.1D-02, -2.4D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.615764 2 N pz 9 0.600957 1 C pz 14 -0.392229 2 N pz 5 0.366063 1 C pz 20 -0.287341 3 H s 15 0.183534 2 N s 17 -0.170620 2 N py Vector 10 Occ=0.000000D+00 E= 1.472594D-02 MO Center= -7.5D-02, -3.3D-01, -1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622510 1 C px 16 -0.536425 2 N px 3 0.424474 1 C px 12 -0.358323 2 N px 8 -0.179145 1 C py 17 0.154384 2 N py Vector 11 Occ=0.000000D+00 E= 3.864525D-01 MO Center= -1.8D-01, -7.2D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.185307 2 N s 6 2.040846 1 C s 8 1.902380 1 C py 17 1.091399 2 N py 7 0.542263 1 C px 9 -0.390042 1 C pz 18 -0.334840 2 N pz 16 0.309617 2 N px 20 -0.272525 3 H s 13 0.206852 2 N py Vector 12 Occ=0.000000D+00 E= 7.126267D-01 MO Center= -2.0D-01, -7.7D-01, 8.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.026941 1 C px 3 1.002410 1 C px 8 0.295549 1 C py 4 -0.288494 1 C py Vector 13 Occ=0.000000D+00 E= 7.223786D-01 MO Center= -8.5D-02, -3.4D-01, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.056412 3 H s 9 0.739578 1 C pz 19 -0.725677 3 H s 5 -0.620052 1 C pz 4 0.531136 1 C py 8 -0.401730 1 C py 17 0.398369 2 N py 15 -0.218512 2 N s Vector 14 Occ=0.000000D+00 E= 7.402641D-01 MO Center= -1.8D-01, -7.1D-01, -6.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.923787 1 C pz 5 -0.810873 1 C pz 4 -0.623603 1 C py 17 -0.360837 2 N py 8 0.333788 1 C py 19 0.322135 3 H s 6 -0.262706 1 C s 15 0.247855 2 N s 3 -0.190305 1 C px Vector 15 Occ=0.000000D+00 E= 8.674943D-01 MO Center= -7.5D-02, -3.0D-01, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.895501 3 H s 19 0.827803 3 H s 4 0.741326 1 C py 6 0.471496 1 C s 18 -0.470995 2 N pz 8 -0.371720 1 C py 13 0.298010 2 N py 5 -0.276998 1 C pz 14 0.260681 2 N pz 17 0.252232 2 N py Vector 16 Occ=0.000000D+00 E= 1.097935D+00 MO Center= -3.9D-02, -2.0D-01, -8.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.272742 1 C s 6 -0.949040 1 C s 18 -0.668405 2 N pz 14 0.578047 2 N pz 17 0.362343 2 N py 9 0.201358 1 C pz 19 -0.196811 3 H s 20 0.192749 3 H s 13 -0.177584 2 N py Vector 17 Occ=0.000000D+00 E= 1.098589D+00 MO Center= 1.4D-01, 4.3D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.131505 2 N px 12 -0.996956 2 N px 7 -0.448383 1 C px 17 -0.325758 2 N py 13 0.286965 2 N py center of mass -------------- x = -0.01696353 y = -0.18454229 z = -0.22479071 moments of inertia (a.u.) ------------------ 39.510194542870 -8.619091449763 1.940497206678 -8.619091449763 11.682031894251 7.171537766834 1.940497206678 7.171537766834 32.737205807989 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.007470 0.111054 0.111054 -0.229578 1 0 1 0 0.011180 1.252252 1.252252 -2.493324 1 0 0 1 -0.798011 1.850116 1.850116 -4.498243 2 2 0 0 -9.175708 -5.203373 -5.203373 1.231038 2 1 1 0 -0.555103 -2.453298 -2.453298 4.351494 2 1 0 1 0.155385 0.536896 0.536896 -0.918408 2 0 2 0 -10.971381 -13.285832 -13.285832 15.600283 2 0 1 1 0.499658 1.762733 1.762733 -3.025807 2 0 0 2 -5.814533 -7.712124 -7.712124 9.609716 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.349484 -1.356775 0.136699 0.001888 0.006575 -0.000360 2 N 0.266781 0.806691 -0.338519 0.005182 0.014659 0.072027 3 H -0.000138 0.000485 -2.948802 -0.007069 -0.021234 -0.071667 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.790289 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 121.0 Time prior to 1st pass: 121.0 #quartets = 3.037D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7003304053 -1.15D+02 4.23D-02 3.83D-01 121.7 d= 0,ls=0.0,diis 2 -92.7999897832 -9.97D-02 1.13D-02 2.43D-02 121.7 d= 0,ls=0.0,diis 3 -92.7913705222 8.62D-03 8.29D-03 1.09D-01 121.8 d= 0,ls=0.0,diis 4 -92.8035367098 -1.22D-02 9.06D-04 3.85D-04 121.8 d= 0,ls=0.0,diis 5 -92.8035926494 -5.59D-05 1.36D-04 3.67D-06 121.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8035937042 -1.05D-06 2.25D-05 6.90D-08 121.9 d= 0,ls=0.0,diis 7 -92.8035937246 -2.04D-08 3.95D-06 1.98D-09 121.9 Total DFT energy = -92.803593724605 One electron energy = -168.627045532572 Coulomb energy = 66.035424912922 Exchange-Corr. energy = -12.414489530928 Nuclear repulsion energy = 22.202516425972 Numeric. integr. density = 14.000001111771 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431351D+01 MO Center= 1.3D-01, 4.0D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984676 2 N s Vector 2 Occ=2.000000D+00 E=-1.020831D+01 MO Center= -1.8D-01, -7.2D-01, 1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984672 1 C s Vector 3 Occ=2.000000D+00 E=-9.591127D-01 MO Center= 1.2D-02, -2.3D-02, -1.9D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578620 2 N s 10 -0.195688 2 N s 11 0.186930 2 N s 4 0.169834 1 C py 13 -0.164422 2 N py 2 0.157156 1 C s Vector 4 Occ=2.000000D+00 E=-5.071701D-01 MO Center= 6.1D-02, 1.6D-01, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.363806 1 C s 15 -0.353599 2 N s 14 0.299230 2 N pz 18 0.254057 2 N pz 20 -0.253629 3 H s 19 -0.199855 3 H s 13 -0.157322 2 N py 2 0.154151 1 C s Vector 5 Occ=2.000000D+00 E=-4.152899D-01 MO Center= 2.1D-02, 7.3D-03, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537690 2 N s 6 -0.407104 1 C s 13 0.221164 2 N py 17 0.194523 2 N py 14 0.188258 2 N pz 18 0.181412 2 N pz 20 -0.157190 3 H s Vector 6 Occ=2.000000D+00 E=-3.612103D-01 MO Center= 1.9D-02, -5.8D-03, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.401452 2 N px 12 0.392504 2 N px 3 0.300627 1 C px 7 0.262920 1 C px Vector 7 Occ=2.000000D+00 E=-3.111727D-01 MO Center= -1.4D-01, -5.7D-01, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.666842 1 C s 4 -0.323360 1 C py 17 0.323751 2 N py 13 0.307537 2 N py 5 0.212653 1 C pz Vector 8 Occ=0.000000D+00 E=-9.188076D-02 MO Center= -7.4D-02, -3.0D-01, -7.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.737344 3 H s 9 0.434551 1 C pz 15 -0.393120 2 N s 5 0.348171 1 C pz 19 0.263584 3 H s 4 0.177509 1 C py 8 0.175697 1 C py 18 0.162457 2 N pz Vector 9 Occ=0.000000D+00 E= 4.484281D-03 MO Center= -7.8D-02, -3.5D-01, 3.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.608018 1 C px 16 -0.522061 2 N px 3 0.429075 1 C px 12 -0.353629 2 N px 8 -0.176168 1 C py 17 0.151262 2 N py Vector 10 Occ=0.000000D+00 E= 1.717513D-02 MO Center= -2.7D-02, -1.5D-01, -4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.642299 2 N pz 20 0.605382 3 H s 9 -0.491704 1 C pz 14 0.399199 2 N pz 15 -0.346058 2 N s 5 -0.283721 1 C pz 17 0.240895 2 N py Vector 11 Occ=0.000000D+00 E= 3.748576D-01 MO Center= -1.6D-01, -6.5D-01, 1.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.014284 2 N s 6 1.873924 1 C s 8 1.716090 1 C py 17 1.020468 2 N py 9 -0.625905 1 C pz 18 -0.509633 2 N pz 7 0.488435 1 C px 16 0.288517 2 N px 13 0.208721 2 N py 20 -0.206612 3 H s Vector 12 Occ=0.000000D+00 E= 7.155919D-01 MO Center= -2.0D-01, -7.7D-01, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.028390 1 C px 3 1.002297 1 C px 8 0.297961 1 C py 4 -0.290400 1 C py Vector 13 Occ=0.000000D+00 E= 7.264748D-01 MO Center= -1.7D-01, -6.4D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.845173 1 C py 8 -0.703169 1 C py 19 -0.528617 3 H s 20 0.507678 3 H s 9 -0.448617 1 C pz 5 0.420488 1 C pz 17 0.328927 2 N py 3 0.250777 1 C px 7 -0.210028 1 C px Vector 14 Occ=0.000000D+00 E= 7.332771D-01 MO Center= -1.4D-01, -5.7D-01, 9.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.056714 1 C pz 5 -0.940818 1 C pz 20 0.758897 3 H s 19 -0.452062 3 H s 4 0.257306 1 C py 8 -0.240533 1 C py 17 0.204051 2 N py Vector 15 Occ=0.000000D+00 E= 8.463507D-01 MO Center= -4.6D-02, -1.9D-01, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.983237 3 H s 19 -0.892992 3 H s 4 -0.628640 1 C py 18 0.450832 2 N pz 13 -0.361920 2 N py 8 0.348038 1 C py 5 0.265167 1 C pz 6 -0.245854 1 C s 14 -0.243340 2 N pz 15 -0.198308 2 N s Vector 16 Occ=0.000000D+00 E= 1.094969D+00 MO Center= 1.3D-01, 4.0D-01, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.117825 2 N px 12 -0.997733 2 N px 7 -0.428085 1 C px 17 -0.323881 2 N py 13 0.289086 2 N py Vector 17 Occ=0.000000D+00 E= 1.103672D+00 MO Center= -1.1D-01, -4.7D-01, 2.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.435541 1 C s 6 -1.343858 1 C s 18 -0.448244 2 N pz 14 0.403228 2 N pz 20 0.313342 3 H s 19 -0.278958 3 H s 9 0.220616 1 C pz 15 0.203800 2 N s center of mass -------------- x = -0.02388441 y = -0.21337716 z = -0.21876703 moments of inertia (a.u.) ------------------ 41.443795962546 -8.276222925064 3.317747588360 -8.276222925064 14.647337122611 12.046409966597 3.317747588360 12.046409966597 31.499233906706 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020927 0.151078 0.151078 -0.323082 1 0 1 0 -0.032190 1.425252 1.425252 -2.882694 1 0 0 1 -0.826721 1.794951 1.794951 -4.416623 2 2 0 0 -9.174004 -5.178652 -5.178652 1.183300 2 1 1 0 -0.494741 -2.350693 -2.350693 4.206646 2 1 0 1 0.257586 0.922668 0.922668 -1.587750 2 0 2 0 -10.777916 -12.982930 -12.982930 15.187943 2 0 1 1 0.857771 3.125310 3.125310 -5.392849 2 0 0 2 -5.972793 -8.540151 -8.540151 11.107509 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.349601 -1.364425 0.336107 -0.011466 -0.039968 0.008139 2 N 0.253539 0.757629 -0.497787 0.021118 0.069655 0.066750 3 H -0.000248 0.000449 -2.948755 -0.009653 -0.029687 -0.074889 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.803594 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 122.1 Time prior to 1st pass: 122.1 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7321689660 -1.15D+02 3.83D-02 3.01D-01 122.4 d= 0,ls=0.0,diis 2 -92.8140052156 -8.18D-02 1.02D-02 1.87D-02 122.4 d= 0,ls=0.0,diis 3 -92.8063772037 7.63D-03 7.59D-03 9.26D-02 122.4 d= 0,ls=0.0,diis 4 -92.8168461750 -1.05D-02 9.10D-04 4.12D-04 122.5 d= 0,ls=0.0,diis 5 -92.8169051749 -5.90D-05 1.41D-04 5.27D-06 122.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8169064119 -1.24D-06 3.44D-05 4.98D-07 122.5 d= 0,ls=0.0,diis 7 -92.8169064919 -8.00D-08 1.54D-05 3.57D-08 122.6 d= 0,ls=0.0,diis 8 -92.8169064909 9.45D-10 9.20D-06 5.04D-08 122.6 Total DFT energy = -92.816906490932 One electron energy = -168.142591673831 Coulomb energy = 65.798277107359 Exchange-Corr. energy = -12.408401697996 Nuclear repulsion energy = 21.935809773536 Numeric. integr. density = 14.000000464394 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431183D+01 MO Center= 1.2D-01, 3.7D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984673 2 N s Vector 2 Occ=2.000000D+00 E=-1.021308D+01 MO Center= -1.8D-01, -7.0D-01, 2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984692 1 C s Vector 3 Occ=2.000000D+00 E=-9.433532D-01 MO Center= 1.0D-02, -3.2D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589652 2 N s 10 -0.197730 2 N s 11 0.187696 2 N s 2 0.153266 1 C s Vector 4 Occ=2.000000D+00 E=-5.311956D-01 MO Center= 5.4D-02, 1.4D-01, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367603 1 C s 15 -0.342966 2 N s 14 0.312256 2 N pz 18 0.252654 2 N pz 20 -0.230337 3 H s 19 -0.208732 3 H s 2 0.159368 1 C s Vector 5 Occ=2.000000D+00 E=-4.018373D-01 MO Center= 9.0D-03, -3.6D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.496588 2 N s 6 -0.401442 1 C s 13 0.234161 2 N py 17 0.220097 2 N py 14 0.192474 2 N pz 18 0.186455 2 N pz 4 0.156070 1 C py 20 -0.151532 3 H s Vector 6 Occ=2.000000D+00 E=-3.536204D-01 MO Center= 1.7D-02, -1.3D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.409416 2 N px 12 0.392699 2 N px 3 0.295657 1 C px 7 0.262247 1 C px Vector 7 Occ=2.000000D+00 E=-3.111483D-01 MO Center= -1.3D-01, -5.3D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.656364 1 C s 17 0.325500 2 N py 13 0.302070 2 N py 4 -0.272996 1 C py 5 0.271474 1 C pz 9 0.170559 1 C pz Vector 8 Occ=0.000000D+00 E=-8.711357D-02 MO Center= -8.9D-02, -3.6D-01, -4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.626153 3 H s 9 0.445588 1 C pz 15 -0.407795 2 N s 5 0.344303 1 C pz 8 0.252903 1 C py 4 0.249755 1 C py 19 0.234553 3 H s Vector 9 Occ=0.000000D+00 E=-3.302989D-03 MO Center= -7.9D-02, -3.5D-01, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.598668 1 C px 16 -0.510128 2 N px 3 0.432653 1 C px 12 -0.347855 2 N px 8 -0.174974 1 C py Vector 10 Occ=0.000000D+00 E= 3.894169D-02 MO Center= -1.9D-02, -1.0D-01, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.850088 3 H s 18 0.641603 2 N pz 15 -0.518281 2 N s 9 -0.412114 1 C pz 14 0.378450 2 N pz 17 0.294283 2 N py 5 -0.221939 1 C pz 13 0.155277 2 N py Vector 11 Occ=0.000000D+00 E= 3.653608D-01 MO Center= -1.4D-01, -5.8D-01, 2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.862890 2 N s 6 1.749704 1 C s 8 1.527806 1 C py 17 0.922817 2 N py 9 -0.832016 1 C pz 18 -0.675371 2 N pz 7 0.434370 1 C px 16 0.259841 2 N px 14 -0.214706 2 N pz 20 -0.205308 3 H s Vector 12 Occ=0.000000D+00 E= 7.187984D-01 MO Center= -1.9D-01, -7.5D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.028332 1 C px 3 1.002167 1 C px 8 0.300556 1 C py 4 -0.292911 1 C py Vector 13 Occ=0.000000D+00 E= 7.217624D-01 MO Center= -1.9D-01, -7.4D-01, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.728984 1 C pz 4 0.718043 1 C py 5 0.702926 1 C pz 8 -0.681551 1 C py 19 -0.310292 3 H s 3 0.220151 1 C px 7 -0.209867 1 C px 20 0.193117 3 H s Vector 14 Occ=0.000000D+00 E= 7.430402D-01 MO Center= -1.5D-01, -6.1D-01, 1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.846746 1 C pz 5 0.799094 1 C pz 4 -0.640603 1 C py 20 -0.584400 3 H s 8 0.572434 1 C py 19 0.403167 3 H s 17 -0.239957 2 N py 3 -0.175545 1 C px 7 0.154924 1 C px Vector 15 Occ=0.000000D+00 E= 8.312067D-01 MO Center= -1.1D-02, -5.8D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.119863 3 H s 19 -1.015688 3 H s 4 -0.455386 1 C py 13 -0.379219 2 N py 18 0.353507 2 N pz 8 0.273214 1 C py 15 -0.269636 2 N s 14 -0.223566 2 N pz 2 -0.198857 1 C s Vector 16 Occ=0.000000D+00 E= 1.092113D+00 MO Center= 1.2D-01, 3.7D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.106236 2 N px 12 -0.998426 2 N px 7 -0.411560 1 C px 17 -0.323314 2 N py 13 0.291807 2 N py Vector 17 Occ=0.000000D+00 E= 1.109131D+00 MO Center= -1.3D-01, -5.3D-01, 8.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679088 1 C s 2 -1.446398 1 C s 20 -0.459080 3 H s 17 0.390502 2 N py 15 -0.373473 2 N s 19 0.375088 3 H s 9 -0.330978 1 C pz 13 -0.264469 2 N py 8 0.196485 1 C py 14 -0.170628 2 N pz center of mass -------------- x = -0.02802598 y = -0.23173886 z = -0.20275992 moments of inertia (a.u.) ------------------ 43.298712483874 -7.479489054005 4.450453111893 -7.479489054005 19.024919878448 16.072737476554 4.450453111893 16.072737476554 28.515762975024 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032517 0.173256 0.173256 -0.379028 1 0 1 0 -0.067868 1.531361 1.531361 -3.130590 1 0 0 1 -0.866349 1.666903 1.666903 -4.200155 2 2 0 0 -9.136534 -5.103775 -5.103775 1.071016 2 1 1 0 -0.403139 -2.115174 -2.115174 3.827209 2 1 0 1 0.326029 1.236899 1.236899 -2.147768 2 0 2 0 -10.446575 -12.184257 -12.184257 13.921938 2 0 1 1 1.100567 4.251142 4.251142 -7.401716 2 0 0 2 -6.196288 -9.758017 -9.758017 13.319746 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.337557 -1.327921 0.539561 -0.020745 -0.072516 0.030714 2 N 0.235235 0.690931 -0.641271 0.031388 0.105181 0.044219 3 H -0.000329 0.000419 -2.948625 -0.010643 -0.032665 -0.074934 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.816906 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 122.8 Time prior to 1st pass: 122.8 #quartets = 3.035D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302754 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7674520985 -1.15D+02 3.36D-02 2.52D-01 123.1 d= 0,ls=0.0,diis 2 -92.8317894665 -6.43D-02 8.68D-03 1.34D-02 123.2 d= 0,ls=0.0,diis 3 -92.8264478645 5.34D-03 6.47D-03 6.58D-02 123.2 d= 0,ls=0.0,diis 4 -92.8338491219 -7.40D-03 8.58D-04 3.49D-04 123.3 d= 0,ls=0.0,diis 5 -92.8338996867 -5.06D-05 1.14D-04 3.13D-06 123.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8339005581 -8.71D-07 1.77D-05 4.34D-08 123.4 d= 0,ls=0.0,diis 7 -92.8339005709 -1.28D-08 3.56D-06 1.62D-09 123.4 Total DFT energy = -92.833900570931 One electron energy = -168.822469829288 Coulomb energy = 66.155635491834 Exchange-Corr. energy = -12.433780616915 Nuclear repulsion energy = 22.266714383438 Numeric. integr. density = 13.999999857405 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430670D+01 MO Center= 1.1D-01, 3.2D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984684 2 N s Vector 2 Occ=2.000000D+00 E=-1.020548D+01 MO Center= -1.6D-01, -6.3D-01, 3.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984647 1 C s Vector 3 Occ=2.000000D+00 E=-9.431937D-01 MO Center= 7.8D-03, -3.7D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596375 2 N s 10 -0.200278 2 N s 11 0.190612 2 N s 2 0.153664 1 C s Vector 4 Occ=2.000000D+00 E=-5.562433D-01 MO Center= 5.2D-02, 1.4D-01, -6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.334051 2 N pz 6 0.324115 1 C s 15 -0.316117 2 N s 18 0.261514 2 N pz 19 -0.223001 3 H s 20 -0.212954 3 H s 2 0.154038 1 C s Vector 5 Occ=2.000000D+00 E=-3.907310D-01 MO Center= 1.4D-02, -1.9D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.460532 2 N s 6 -0.377652 1 C s 13 0.272622 2 N py 17 0.267482 2 N py 4 0.177819 1 C py 14 0.173101 2 N pz 18 0.168822 2 N pz Vector 6 Occ=2.000000D+00 E=-3.549942D-01 MO Center= 1.9D-02, -4.6D-03, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.414841 2 N px 12 0.396085 2 N px 3 0.291539 1 C px 7 0.251016 1 C px Vector 7 Occ=2.000000D+00 E=-3.100979D-01 MO Center= -1.2D-01, -5.2D-01, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.693403 1 C s 5 0.314999 1 C pz 17 0.305457 2 N py 13 0.277178 2 N py 4 -0.219575 1 C py 9 0.184830 1 C pz Vector 8 Occ=0.000000D+00 E=-7.688718D-02 MO Center= -7.4D-02, -3.1D-01, -3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.598364 3 H s 15 -0.438990 2 N s 9 0.401858 1 C pz 8 0.313445 1 C py 4 0.307899 1 C py 5 0.289624 1 C pz 19 0.223589 3 H s 17 -0.192119 2 N py Vector 9 Occ=0.000000D+00 E= 3.929121D-03 MO Center= -7.4D-02, -3.3D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.610699 1 C px 16 -0.513831 2 N px 3 0.433410 1 C px 12 -0.341221 2 N px 8 -0.180205 1 C py 17 0.151623 2 N py Vector 10 Occ=0.000000D+00 E= 6.326433D-02 MO Center= -2.6D-02, -1.2D-01, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.985503 3 H s 15 -0.644585 2 N s 18 0.627080 2 N pz 9 -0.402257 1 C pz 14 0.347629 2 N pz 17 0.340207 2 N py 5 -0.207490 1 C pz 13 0.175825 2 N py Vector 11 Occ=0.000000D+00 E= 3.799361D-01 MO Center= -1.4D-01, -5.5D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.919820 2 N s 6 1.837801 1 C s 8 1.451399 1 C py 9 -1.100775 1 C pz 18 -0.849181 2 N pz 17 0.828876 2 N py 7 0.412765 1 C px 20 -0.267628 3 H s 14 -0.239172 2 N pz 16 0.232617 2 N px Vector 12 Occ=0.000000D+00 E= 7.220557D-01 MO Center= -1.7D-01, -6.7D-01, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.823789 1 C pz 9 -0.821287 1 C pz 8 -0.595586 1 C py 4 0.591808 1 C py 19 -0.274074 3 H s 7 -0.187307 1 C px 3 0.186228 1 C px 18 0.166079 2 N pz Vector 13 Occ=0.000000D+00 E= 7.235580D-01 MO Center= -1.7D-01, -6.7D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.027067 1 C px 3 1.001628 1 C px 8 0.303059 1 C py 4 -0.295553 1 C py Vector 14 Occ=0.000000D+00 E= 7.655540D-01 MO Center= -1.4D-01, -5.6D-01, 2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.819126 1 C py 5 -0.706298 1 C pz 8 -0.619746 1 C py 9 0.593193 1 C pz 17 0.341063 2 N py 20 0.300807 3 H s 19 -0.271212 3 H s 18 -0.245431 2 N pz 3 0.231753 1 C px 6 0.190662 1 C s Vector 15 Occ=0.000000D+00 E= 8.316546D-01 MO Center= 6.0D-04, -1.1D-02, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.175983 3 H s 19 1.088996 3 H s 13 0.343699 2 N py 4 0.335972 1 C py 18 -0.287050 2 N pz 9 -0.254885 1 C pz 2 0.231211 1 C s 14 0.217094 2 N pz 8 -0.187654 1 C py 15 0.182018 2 N s Vector 16 Occ=0.000000D+00 E= 1.092001D+00 MO Center= 1.1D-01, 3.2D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.109531 2 N px 12 -0.998843 2 N px 7 -0.418572 1 C px 17 -0.327402 2 N py 13 0.294740 2 N py Vector 17 Occ=0.000000D+00 E= 1.113283D+00 MO Center= 6.2D-02, 1.5D-01, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.511911 1 C s 17 1.074576 2 N py 2 -0.816643 1 C s 13 -0.788414 2 N py 9 -0.537789 1 C pz 20 -0.539807 3 H s 15 -0.479415 2 N s 19 0.422879 3 H s 16 0.312686 2 N px 18 -0.312345 2 N pz center of mass -------------- x = -0.02506919 y = -0.21609170 z = -0.17369969 moments of inertia (a.u.) ------------------ 42.931806041069 -5.946446553240 4.906853216502 -5.946446553240 23.621131832000 17.676545210970 4.906853216502 17.676545210970 22.681726577227 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033238 0.152905 0.152905 -0.339048 1 0 1 0 -0.067312 1.425932 1.425932 -2.919176 1 0 0 1 -0.948981 1.429276 1.429276 -3.807533 2 2 0 0 -9.019904 -4.935544 -4.935544 0.851183 2 1 1 0 -0.310189 -1.678190 -1.678190 3.046190 2 1 0 1 0.351917 1.372919 1.372919 -2.393920 2 0 2 0 -10.031178 -10.579679 -10.579679 11.128181 2 0 1 1 1.201813 4.766484 4.766484 -8.331155 2 0 0 2 -6.354488 -11.021066 -11.021066 15.687644 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.301004 -1.194033 0.722919 -0.017717 -0.061730 0.035323 2 N 0.209613 0.606382 -0.742345 0.028261 0.093973 0.037733 3 H -0.000313 0.000343 -2.948635 -0.010544 -0.032243 -0.073056 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.833901 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 123.6 Time prior to 1st pass: 123.6 #quartets = 3.035D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303125 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616530 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8010502202 -1.15D+02 2.81D-02 1.90D-01 123.8 d= 0,ls=0.0,diis 2 -92.8474833057 -4.64D-02 6.58D-03 7.68D-03 123.8 d= 0,ls=0.0,diis 3 -92.8447732186 2.71D-03 4.88D-03 3.53D-02 123.8 d= 0,ls=0.0,diis 4 -92.8487264797 -3.95D-03 7.68D-04 3.19D-04 123.9 d= 0,ls=0.0,diis 5 -92.8487706071 -4.41D-05 9.53D-05 2.35D-06 123.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8487712253 -6.18D-07 1.61D-05 7.53D-08 123.9 d= 0,ls=0.0,diis 7 -92.8487712383 -1.29D-08 7.54D-06 8.95D-09 124.0 Total DFT energy = -92.848771238278 One electron energy = -169.455159300338 Coulomb energy = 66.485862465374 Exchange-Corr. energy = -12.457466679178 Nuclear repulsion energy = 22.577992275864 Numeric. integr. density = 13.999999391849 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430277D+01 MO Center= 9.6D-02, 2.7D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984665 2 N s Vector 2 Occ=2.000000D+00 E=-1.019802D+01 MO Center= -1.4D-01, -5.4D-01, 4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984615 1 C s Vector 3 Occ=2.000000D+00 E=-9.421284D-01 MO Center= 6.7D-03, -3.6D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601143 2 N s 10 -0.202913 2 N s 11 0.194440 2 N s 2 0.154098 1 C s Vector 4 Occ=2.000000D+00 E=-5.807984D-01 MO Center= 4.9D-02, 1.3D-01, -7.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.350614 2 N pz 15 -0.294788 2 N s 6 0.284760 1 C s 18 0.268657 2 N pz 19 -0.233948 3 H s 20 -0.193594 3 H s Vector 5 Occ=2.000000D+00 E=-3.815650D-01 MO Center= 1.9D-02, 3.0D-03, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.408702 2 N s 6 -0.337141 1 C s 17 0.313547 2 N py 13 0.309595 2 N py 4 0.199423 1 C py 8 0.164558 1 C py 14 0.150371 2 N pz Vector 6 Occ=2.000000D+00 E=-3.565933D-01 MO Center= 2.0D-02, 5.7D-03, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.420540 2 N px 12 0.399914 2 N px 3 0.286915 1 C px 7 0.239389 1 C px Vector 7 Occ=2.000000D+00 E=-3.091136D-01 MO Center= -1.2D-01, -4.8D-01, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.731139 1 C s 5 0.342575 1 C pz 17 0.274811 2 N py 13 0.244817 2 N py 9 0.189355 1 C pz 4 -0.164853 1 C py Vector 8 Occ=0.000000D+00 E=-6.236991D-02 MO Center= -5.7D-02, -2.5D-01, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589182 3 H s 15 -0.463233 2 N s 8 0.367759 1 C py 4 0.352178 1 C py 9 0.349674 1 C pz 17 -0.241990 2 N py 5 0.222263 1 C pz 19 0.213378 3 H s 13 -0.173938 2 N py Vector 9 Occ=0.000000D+00 E= 1.063089D-02 MO Center= -6.6D-02, -3.0D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622510 1 C px 16 -0.516504 2 N px 3 0.434158 1 C px 12 -0.334419 2 N px 8 -0.185663 1 C py 17 0.154051 2 N py Vector 10 Occ=0.000000D+00 E= 8.091506D-02 MO Center= -2.9D-02, -1.2D-01, -9.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.091540 3 H s 15 -0.750782 2 N s 18 0.603447 2 N pz 9 -0.381130 1 C pz 17 0.368962 2 N py 14 0.315776 2 N pz 5 -0.201925 1 C pz 8 -0.202461 1 C py 13 0.189179 2 N py Vector 11 Occ=0.000000D+00 E= 3.926603D-01 MO Center= -1.3D-01, -5.1D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.966208 2 N s 6 1.924263 1 C s 9 -1.370293 1 C pz 8 1.321698 1 C py 18 -1.006204 2 N pz 17 0.711658 2 N py 7 0.376077 1 C px 20 -0.345330 3 H s 14 -0.249633 2 N pz 16 0.198948 2 N px Vector 12 Occ=0.000000D+00 E= 7.199012D-01 MO Center= -1.4D-01, -5.6D-01, 3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.844219 1 C pz 9 -0.763928 1 C pz 8 -0.590661 1 C py 4 0.544387 1 C py 19 -0.337905 3 H s 20 0.234638 3 H s 18 0.219149 2 N pz 7 -0.186252 1 C px 3 0.173513 1 C px Vector 13 Occ=0.000000D+00 E= 7.282985D-01 MO Center= -1.4D-01, -5.8D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.025127 1 C px 3 1.001042 1 C px 8 0.305735 1 C py 4 -0.298552 1 C py Vector 14 Occ=0.000000D+00 E= 7.815407D-01 MO Center= -1.2D-01, -4.9D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.906273 1 C py 8 -0.639020 1 C py 5 -0.604983 1 C pz 18 -0.406782 2 N pz 17 0.365690 2 N py 6 0.348484 1 C s 20 -0.333650 3 H s 3 0.262295 1 C px 9 0.254330 1 C pz 19 0.238908 3 H s Vector 15 Occ=0.000000D+00 E= 8.405280D-01 MO Center= 2.6D-03, -1.1D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094170 3 H s 20 -1.083164 3 H s 9 -0.476579 1 C pz 5 0.364817 1 C pz 14 0.269907 2 N pz 13 0.267984 2 N py 2 0.252281 1 C s 6 -0.186346 1 C s 17 -0.180790 2 N py 15 0.172964 2 N s Vector 16 Occ=0.000000D+00 E= 1.091348D+00 MO Center= 9.7D-02, 2.8D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.112694 2 N px 12 -0.998889 2 N px 7 -0.425702 1 C px 17 -0.331855 2 N py 13 0.297914 2 N py Vector 17 Occ=0.000000D+00 E= 1.106229D+00 MO Center= 1.5D-01, 4.6D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.234564 2 N py 13 -0.955694 2 N py 9 -0.520549 1 C pz 6 0.513888 1 C s 18 -0.398521 2 N pz 16 0.362934 2 N px 15 -0.335305 2 N s 20 -0.317232 3 H s 12 -0.282181 2 N px 19 0.257964 3 H s center of mass -------------- x = -0.01917905 y = -0.18723994 z = -0.13889978 moments of inertia (a.u.) ------------------ 42.699811333057 -4.364953520351 4.904736609012 -4.364953520351 28.518901915568 17.654574286033 4.904736609012 17.654574286033 16.654899260884 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032700 0.113393 0.113393 -0.259487 1 0 1 0 -0.064270 1.232547 1.232547 -2.529364 1 0 0 1 -1.022809 1.157313 1.157313 -3.337434 2 2 0 0 -8.907741 -4.765578 -4.765578 0.623414 2 1 1 0 -0.217039 -1.223935 -1.223935 2.230831 2 1 0 1 0.340311 1.377962 1.377962 -2.415612 2 0 2 0 -9.617584 -8.899805 -8.899805 8.182026 2 0 1 1 1.170851 4.823401 4.823401 -8.475950 2 0 0 2 -6.540968 -12.377359 -12.377359 18.213749 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.255482 -1.025322 0.893805 -0.014609 -0.050747 0.039781 2 N 0.181969 0.517455 -0.821658 0.024036 0.079341 0.028190 3 H -0.000375 0.000383 -2.948656 -0.009427 -0.028594 -0.067971 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.848771 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 124.2 Time prior to 1st pass: 124.2 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303104 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616409 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8296253456 -1.16D+02 2.24D-02 1.30D-01 124.9 d= 0,ls=0.0,diis 2 -92.8597298271 -3.01D-02 4.45D-03 3.77D-03 125.0 d= 0,ls=0.0,diis 3 -92.8588131715 9.17D-04 3.27D-03 1.41D-02 125.0 d= 0,ls=0.0,diis 4 -92.8603713326 -1.56D-03 6.59D-04 3.05D-04 125.0 d= 0,ls=0.0,diis 5 -92.8604104597 -3.91D-05 7.16D-05 1.36D-06 125.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8604108090 -3.49D-07 1.31D-05 6.37D-08 125.1 d= 0,ls=0.0,diis 7 -92.8604108190 -9.99D-09 5.90D-06 5.76D-09 125.1 Total DFT energy = -92.860410818992 One electron energy = -170.058119852661 Coulomb energy = 66.798884090171 Exchange-Corr. energy = -12.478906457430 Nuclear repulsion energy = 22.877731400928 Numeric. integr. density = 14.000000142974 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429995D+01 MO Center= 8.1D-02, 2.3D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984633 2 N s Vector 2 Occ=2.000000D+00 E=-1.019057D+01 MO Center= -1.1D-01, -4.4D-01, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984595 1 C s Vector 3 Occ=2.000000D+00 E=-9.413145D-01 MO Center= 7.2D-03, -2.9D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603785 2 N s 10 -0.205322 2 N s 11 0.198520 2 N s 5 -0.160274 1 C pz 2 0.155060 1 C s Vector 4 Occ=2.000000D+00 E=-6.022401D-01 MO Center= 4.4D-02, 1.1D-01, -7.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362562 2 N pz 15 -0.279887 2 N s 18 0.275808 2 N pz 6 0.248721 1 C s 19 -0.241453 3 H s 20 -0.176501 3 H s Vector 5 Occ=2.000000D+00 E=-3.745595D-01 MO Center= 2.5D-02, 2.7D-02, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.356222 2 N py 13 0.344621 2 N py 15 0.342213 2 N s 6 -0.280050 1 C s 4 0.220757 1 C py 8 0.180192 1 C py Vector 6 Occ=2.000000D+00 E=-3.587743D-01 MO Center= 2.2D-02, 1.6D-02, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.425314 2 N px 12 0.403620 2 N px 3 0.282686 1 C px 7 0.228069 1 C px Vector 7 Occ=2.000000D+00 E=-3.078640D-01 MO Center= -1.0D-01, -4.2D-01, 7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.768426 1 C s 5 0.355429 1 C pz 17 0.231064 2 N py 15 -0.210655 2 N s 13 0.203325 2 N py 9 0.186946 1 C pz Vector 8 Occ=0.000000D+00 E=-4.448240D-02 MO Center= -3.7D-02, -1.8D-01, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.602098 3 H s 15 -0.483245 2 N s 8 0.414398 1 C py 4 0.379546 1 C py 9 0.290263 1 C pz 17 -0.288469 2 N py 19 0.203614 3 H s 13 -0.197840 2 N py 18 0.171079 2 N pz Vector 9 Occ=0.000000D+00 E= 1.755970D-02 MO Center= -5.3D-02, -2.5D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634243 1 C px 16 -0.519582 2 N px 3 0.434419 1 C px 12 -0.328227 2 N px 8 -0.191637 1 C py 17 0.156995 2 N py Vector 10 Occ=0.000000D+00 E= 8.971819D-02 MO Center= -2.8D-02, -1.1D-01, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.153155 3 H s 15 -0.816202 2 N s 18 0.576023 2 N pz 17 0.380871 2 N py 9 -0.340568 1 C pz 14 0.285971 2 N pz 8 -0.268678 1 C py 5 -0.201958 1 C pz 13 0.197431 2 N py Vector 11 Occ=0.000000D+00 E= 4.028494D-01 MO Center= -1.1D-01, -4.4D-01, 5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.012413 1 C s 15 -2.019950 2 N s 9 -1.626474 1 C pz 8 1.136399 1 C py 18 -1.135882 2 N pz 17 0.578322 2 N py 20 -0.413200 3 H s 7 0.323616 1 C px 14 -0.245704 2 N pz 16 0.160951 2 N px Vector 12 Occ=0.000000D+00 E= 7.140930D-01 MO Center= -1.1D-01, -4.3D-01, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.845536 1 C pz 9 -0.640984 1 C pz 8 -0.543799 1 C py 19 -0.492447 3 H s 4 0.466896 1 C py 20 0.445397 3 H s 18 0.308753 2 N pz 7 -0.172082 1 C px 2 -0.164148 1 C s 3 0.151330 1 C px Vector 13 Occ=0.000000D+00 E= 7.326806D-01 MO Center= -1.1D-01, -4.6D-01, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.022437 1 C px 3 1.000147 1 C px 8 0.308923 1 C py 4 -0.302189 1 C py Vector 14 Occ=0.000000D+00 E= 7.714254D-01 MO Center= -8.7D-02, -3.5D-01, 1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.886537 1 C py 8 -0.706841 1 C py 20 -0.663580 3 H s 19 0.539578 3 H s 18 -0.387186 2 N pz 5 -0.356456 1 C pz 6 0.317944 1 C s 17 0.298129 2 N py 3 0.263537 1 C px 7 -0.214344 1 C px Vector 15 Occ=0.000000D+00 E= 8.766990D-01 MO Center= -2.0D-02, -1.1D-01, -4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.907006 3 H s 20 -0.764588 3 H s 5 0.632525 1 C pz 6 -0.545458 1 C s 9 -0.466170 1 C pz 14 0.320312 2 N pz 2 0.317406 1 C s 17 -0.314710 2 N py 4 -0.296811 1 C py 15 0.246987 2 N s Vector 16 Occ=0.000000D+00 E= 1.090667D+00 MO Center= 8.1D-02, 2.3D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116364 2 N px 12 -0.998406 2 N px 7 -0.434204 1 C px 17 -0.337302 2 N py 13 0.301662 2 N py Vector 17 Occ=0.000000D+00 E= 1.099583D+00 MO Center= 1.2D-01, 3.6D-01, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.167640 2 N py 13 -0.955095 2 N py 9 -0.477462 1 C pz 2 0.356227 1 C s 16 0.349007 2 N px 18 -0.311947 2 N pz 12 -0.286388 2 N px 15 -0.255845 2 N s 6 0.229905 1 C s 20 -0.208094 3 H s center of mass -------------- x = -0.00991065 y = -0.14585085 z = -0.09708001 moments of inertia (a.u.) ------------------ 42.460183210602 -2.868987729059 4.428280010798 -2.868987729059 33.136988130001 15.954691081978 4.428280010798 15.954691081978 10.949403086879 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.030900 0.051679 0.051679 -0.134258 1 0 1 0 -0.058477 0.955885 0.955885 -1.970247 1 0 0 1 -1.089218 0.841719 0.841719 -2.772656 2 2 0 0 -8.808187 -4.608015 -4.608015 0.407842 2 1 1 0 -0.136038 -0.794977 -0.794977 1.453915 2 1 0 1 0.297683 1.249055 1.249055 -2.200426 2 0 2 0 -9.254402 -7.304784 -7.304784 5.355166 2 0 1 1 1.030038 4.408070 4.408070 -7.786103 2 0 0 2 -6.714928 -13.658407 -13.658407 20.601886 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.201291 -0.825221 1.047134 -0.010816 -0.037395 0.039777 2 N 0.153406 0.425814 -0.872373 0.018633 0.060762 0.022545 3 H -0.000352 0.000378 -2.948848 -0.007817 -0.023367 -0.062322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.860411 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 125.3 Time prior to 1st pass: 125.3 #quartets = 3.033D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303083 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616297 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8521641232 -1.16D+02 1.64D-02 7.21D-02 125.4 d= 0,ls=0.0,diis 2 -92.8685743261 -1.64D-02 2.54D-03 1.46D-03 125.4 d= 0,ls=0.0,diis 3 -92.8685138418 6.05D-05 1.83D-03 3.08D-03 125.5 d= 0,ls=0.0,diis 4 -92.8688303126 -3.16D-04 5.60D-04 3.68D-04 125.5 d= 0,ls=0.0,diis 5 -92.8688727849 -4.25D-05 5.29D-05 9.46D-07 125.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8688729724 -1.88D-07 1.40D-05 1.10D-07 125.6 d= 0,ls=0.0,diis 7 -92.8688729896 -1.71D-08 2.85D-06 1.50D-09 125.6 Total DFT energy = -92.868872989585 One electron energy = -170.299968226409 Coulomb energy = 66.924417212798 Exchange-Corr. energy = -12.489969103596 Nuclear repulsion energy = 22.996647127622 Numeric. integr. density = 14.000000106489 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429867D+01 MO Center= 6.3D-02, 1.7D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984593 2 N s Vector 2 Occ=2.000000D+00 E=-1.018754D+01 MO Center= -7.8D-02, -3.3D-01, 6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984612 1 C s Vector 3 Occ=2.000000D+00 E=-9.366565D-01 MO Center= 7.2D-03, -2.6D-02, -2.1D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606714 2 N s 10 -0.207516 2 N s 11 0.202298 2 N s 5 -0.172373 1 C pz 2 0.154503 1 C s Vector 4 Occ=2.000000D+00 E=-6.214852D-01 MO Center= 3.5D-02, 8.5D-02, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.370048 2 N pz 18 0.282276 2 N pz 15 -0.264833 2 N s 19 -0.246503 3 H s 6 0.223528 1 C s 20 -0.159495 3 H s Vector 5 Occ=2.000000D+00 E=-3.677652D-01 MO Center= 2.3D-02, 2.3D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388415 2 N py 13 0.370219 2 N py 15 0.267265 2 N s 4 0.242127 1 C py 6 -0.226551 1 C s 8 0.193167 1 C py Vector 6 Occ=2.000000D+00 E=-3.586701D-01 MO Center= 2.0D-02, 1.4D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.430049 2 N px 12 0.406110 2 N px 3 0.278113 1 C px 7 0.220105 1 C px Vector 7 Occ=2.000000D+00 E=-3.081049D-01 MO Center= -7.4D-02, -3.3D-01, 8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.791747 1 C s 5 0.358062 1 C pz 15 -0.261987 2 N s 17 0.185136 2 N py 9 0.183877 1 C pz 13 0.161763 2 N py 1 -0.155025 1 C s Vector 8 Occ=0.000000D+00 E=-2.443649D-02 MO Center= -2.2D-02, -1.2D-01, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.593676 3 H s 15 -0.480650 2 N s 8 0.467284 1 C py 4 0.397043 1 C py 17 -0.341872 2 N py 9 0.228671 1 C pz 13 -0.225392 2 N py 18 0.195578 2 N pz 19 0.184480 3 H s Vector 9 Occ=0.000000D+00 E= 1.967130D-02 MO Center= -3.9D-02, -1.9D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.638601 1 C px 16 -0.517029 2 N px 3 0.435194 1 C px 12 -0.322570 2 N px 8 -0.196875 1 C py 17 0.159399 2 N py Vector 10 Occ=0.000000D+00 E= 9.015780D-02 MO Center= -2.2D-02, -8.8D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.209362 3 H s 15 -0.877829 2 N s 18 0.554664 2 N pz 17 0.361245 2 N py 8 -0.304030 1 C py 9 -0.268020 1 C pz 14 0.257702 2 N pz 5 -0.199943 1 C pz 13 0.192013 2 N py Vector 11 Occ=0.000000D+00 E= 4.060904D-01 MO Center= -8.1D-02, -3.4D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.048353 1 C s 15 -2.015625 2 N s 9 -1.819344 1 C pz 18 -1.244387 2 N pz 8 0.877575 1 C py 20 -0.487294 3 H s 17 0.435242 2 N py 7 0.249680 1 C px 14 -0.241266 2 N pz Vector 12 Occ=0.000000D+00 E= 6.978592D-01 MO Center= -7.6D-02, -2.9D-01, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.841925 1 C pz 20 0.724440 3 H s 19 -0.706400 3 H s 9 -0.530359 1 C pz 18 0.375591 2 N pz 8 -0.308331 1 C py 4 0.248711 1 C py 2 -0.242234 1 C s Vector 13 Occ=0.000000D+00 E= 7.361096D-01 MO Center= -8.3D-02, -3.5D-01, 6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.019939 1 C px 3 0.998779 1 C px 8 0.314430 1 C py 4 -0.307907 1 C py Vector 14 Occ=0.000000D+00 E= 7.522163D-01 MO Center= -7.2D-02, -3.0D-01, 3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.955388 1 C py 8 -0.896952 1 C py 20 -0.504468 3 H s 19 0.401852 3 H s 3 0.293381 1 C px 7 -0.278594 1 C px 18 -0.215707 2 N pz 17 0.198093 2 N py 9 -0.181215 1 C pz 6 0.168421 1 C s Vector 15 Occ=0.000000D+00 E= 9.210787D-01 MO Center= -2.6D-02, -1.4D-01, -4.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.797779 3 H s 6 -0.787470 1 C s 5 0.728243 1 C pz 20 -0.580163 3 H s 2 0.479264 1 C s 9 -0.401853 1 C pz 14 0.359312 2 N pz 17 -0.303391 2 N py 18 0.282832 2 N pz 4 -0.276165 1 C py Vector 16 Occ=0.000000D+00 E= 1.089236D+00 MO Center= 6.4D-02, 1.7D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.114964 2 N px 12 -0.997187 2 N px 7 -0.434771 1 C px 17 -0.343718 2 N py 13 0.307411 2 N py Vector 17 Occ=0.000000D+00 E= 1.094242D+00 MO Center= 9.5D-02, 2.7D-01, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.131775 2 N py 13 -0.966336 2 N py 9 -0.399957 1 C pz 16 0.346332 2 N px 2 0.320002 1 C s 12 -0.296275 2 N px 8 -0.252565 1 C py 18 -0.224001 2 N pz 15 -0.188255 2 N s 5 0.158714 1 C pz center of mass -------------- x = -0.00291943 y = -0.11508518 z = -0.06140230 moments of inertia (a.u.) ------------------ 42.835854291811 -1.625319974766 3.616949234709 -1.625319974766 37.535594493698 13.111649098740 3.616949234709 13.111649098740 6.219431125933 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028462 0.005680 0.005680 -0.039822 1 0 1 0 -0.050278 0.752133 0.752133 -1.554543 1 0 0 1 -1.129580 0.580605 0.580605 -2.290790 2 2 0 0 -8.741235 -4.485560 -4.485560 0.229886 2 1 1 0 -0.070688 -0.443914 -0.443914 0.817139 2 1 0 1 0.230396 1.017831 1.017831 -1.805266 2 0 2 0 -8.974784 -6.016714 -6.016714 3.058644 2 0 1 1 0.800141 3.630364 3.630364 -6.460587 2 0 0 2 -6.864282 -14.883003 -14.883003 22.901724 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.146628 -0.627356 1.178395 -0.009113 -0.031519 0.052655 2 N 0.120052 0.315593 -0.916032 0.014740 0.047797 0.000425 3 H -0.000423 0.000439 -2.948936 -0.005627 -0.016278 -0.053081 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.868873 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 125.8 Time prior to 1st pass: 125.8 #quartets = 3.069D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303066 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616206 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8733559087 -1.17D+02 1.02D-02 3.17D-02 125.9 d= 0,ls=0.0,diis 2 -92.8799445590 -6.59D-03 1.38D-03 5.15D-04 125.9 d= 0,ls=0.0,diis 3 -92.8799825856 -3.80D-05 9.45D-04 5.86D-04 125.9 d= 0,ls=0.0,diis 4 -92.8800314983 -4.89D-05 3.74D-04 1.74D-04 126.0 d= 0,ls=0.0,diis 5 -92.8800510679 -1.96D-05 2.52D-05 2.03D-07 126.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8800511153 -4.74D-08 3.23D-06 3.92D-09 126.1 d= 0,ls=0.0,diis 7 -92.8800511158 -5.40D-10 1.66D-06 4.93D-10 126.1 Total DFT energy = -92.880051115835 One electron energy = -171.664696430442 Coulomb energy = 67.615699088865 Exchange-Corr. energy = -12.539309330480 Nuclear repulsion energy = 23.708255556223 Numeric. integr. density = 14.000001067834 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429366D+01 MO Center= 1.8D-02, 1.4D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984588 2 N s Vector 2 Occ=2.000000D+00 E=-1.017596D+01 MO Center= -7.3D-02, -3.1D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984619 1 C s Vector 3 Occ=2.000000D+00 E=-9.460735D-01 MO Center= -1.6D-02, -1.0D-01, -2.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610151 2 N s 10 -0.210693 2 N s 11 0.206831 2 N s 5 -0.185030 1 C pz 2 0.155958 1 C s Vector 4 Occ=2.000000D+00 E=-6.506915D-01 MO Center= 8.4D-03, -3.1D-03, -8.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381577 2 N pz 18 0.285458 2 N pz 19 -0.257164 3 H s 15 -0.247219 2 N s 6 0.183986 1 C s Vector 5 Occ=2.000000D+00 E=-3.690858D-01 MO Center= -2.2D-03, -6.2D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.419238 2 N py 13 0.397819 2 N py 4 0.260252 1 C py 8 0.195592 1 C py Vector 6 Occ=2.000000D+00 E=-3.671268D-01 MO Center= -8.6D-03, -8.2D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.431499 2 N px 12 0.409104 2 N px 3 0.274731 1 C px 7 0.204510 1 C px Vector 7 Occ=2.000000D+00 E=-3.036251D-01 MO Center= -8.2D-02, -3.5D-01, 8.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.834013 1 C s 5 0.351186 1 C pz 15 -0.324040 2 N s 9 0.174399 1 C pz 1 -0.165645 1 C s Vector 8 Occ=0.000000D+00 E= 1.491561D-02 MO Center= -3.1D-02, -1.6D-01, 7.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.552571 1 C py 20 0.523130 3 H s 17 -0.455817 2 N py 4 0.407285 1 C py 15 -0.402503 2 N s 13 -0.273895 2 N py 9 0.189832 1 C pz 7 0.180558 1 C px 18 0.170295 2 N pz Vector 9 Occ=0.000000D+00 E= 3.209043D-02 MO Center= -4.9D-02, -2.3D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.657812 1 C px 16 -0.527944 2 N px 3 0.432218 1 C px 12 -0.315870 2 N px 8 -0.211945 1 C py 17 0.170103 2 N py Vector 10 Occ=0.000000D+00 E= 9.132518D-02 MO Center= -1.6D-02, -5.9D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.347595 3 H s 15 -0.973270 2 N s 18 0.604838 2 N pz 8 -0.280754 1 C py 14 0.242566 2 N pz 17 0.236428 2 N py 5 -0.189242 1 C pz Vector 11 Occ=0.000000D+00 E= 4.150181D-01 MO Center= -8.0D-02, -3.4D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.216268 1 C s 15 -2.154940 2 N s 9 -2.046182 1 C pz 18 -1.325560 2 N pz 8 0.623500 1 C py 20 -0.518486 3 H s 17 0.311942 2 N py 14 -0.206540 2 N pz 7 0.173716 1 C px Vector 12 Occ=0.000000D+00 E= 6.768092D-01 MO Center= -5.3D-02, -2.0D-01, -7.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.922486 3 H s 19 0.858022 3 H s 5 -0.766072 1 C pz 18 -0.450153 2 N pz 2 0.302145 1 C s 9 0.302592 1 C pz 6 0.238957 1 C s 15 -0.155366 2 N s 17 0.150832 2 N py Vector 13 Occ=0.000000D+00 E= 7.392108D-01 MO Center= -7.6D-02, -3.3D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.011013 1 C px 3 0.994124 1 C px 8 0.325745 1 C py 4 -0.320303 1 C py Vector 14 Occ=0.000000D+00 E= 7.427749D-01 MO Center= -7.0D-02, -3.1D-01, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.977298 1 C py 8 -0.968911 1 C py 3 0.316331 1 C px 7 -0.315518 1 C px 9 -0.251382 1 C pz 20 -0.245630 3 H s 19 0.193046 3 H s Vector 15 Occ=0.000000D+00 E= 9.759100D-01 MO Center= -6.3D-02, -2.8D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.272305 1 C s 2 -0.825355 1 C s 5 -0.762814 1 C pz 19 -0.606408 3 H s 18 -0.462278 2 N pz 15 -0.355965 2 N s 14 -0.288074 2 N pz 17 0.274090 2 N py 20 0.272785 3 H s 9 0.247906 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089059D+00 MO Center= 1.8D-02, 1.4D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.122667 2 N px 12 -0.993346 2 N px 7 -0.456983 1 C px 17 -0.361717 2 N py 13 0.320051 2 N py Vector 17 Occ=0.000000D+00 E= 1.090520D+00 MO Center= 3.8D-02, 7.2D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.111739 2 N py 13 -0.974004 2 N py 8 -0.389723 1 C py 16 0.358457 2 N px 12 -0.314139 2 N px 2 0.295887 1 C s 9 -0.244936 1 C pz center of mass -------------- x = -0.04318478 y = -0.24922004 z = -0.11247262 moments of inertia (a.u.) ------------------ 40.974018619295 -0.698142693287 2.512433125897 -0.698142693287 38.612091068880 9.381426319043 2.512433125897 9.381426319043 2.745074994133 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.003666 0.293562 0.293562 -0.583458 1 0 1 0 0.059835 1.712701 1.712701 -3.365566 1 0 0 1 -1.175585 0.902337 0.902337 -2.980259 2 2 0 0 -8.602968 -4.361970 -4.361970 0.120972 2 1 1 0 -0.036368 -0.265395 -0.265395 0.494422 2 1 0 1 0.153259 0.671654 0.671654 -1.190048 2 0 2 0 -8.735938 -5.425760 -5.425760 2.115582 2 0 1 1 0.545049 2.429027 2.429027 -4.313005 2 0 0 2 -6.859106 -15.275991 -15.275991 23.692876 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.137100 -0.593058 1.157738 -0.002586 -0.008567 0.013102 2 N 0.034213 0.027453 -0.996860 0.004727 0.014196 0.011526 3 H -0.000355 0.000613 -2.948666 -0.002141 -0.005629 -0.024627 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880051 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 126.3 Time prior to 1st pass: 126.3 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303049 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616115 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8799713138 -1.17D+02 6.01D-03 1.20D-02 126.7 d= 0,ls=0.0,diis 2 -92.8824179535 -2.45D-03 7.79D-04 1.78D-04 126.8 d= 0,ls=0.0,diis 3 -92.8824363048 -1.84D-05 5.12D-04 1.75D-04 126.8 d= 0,ls=0.0,diis 4 -92.8824502320 -1.39D-05 2.15D-04 5.15D-05 126.9 d= 0,ls=0.0,diis 5 -92.8824559954 -5.76D-06 1.83D-05 1.37D-07 126.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8824560195 -2.41D-08 3.64D-06 8.04D-09 126.9 d= 0,ls=0.0,diis 7 -92.8824560206 -1.12D-09 6.66D-07 7.95D-11 127.0 Total DFT energy = -92.882456020578 One electron energy = -172.579725790071 Coulomb energy = 68.077813677170 Exchange-Corr. energy = -12.573117071222 Nuclear repulsion energy = 24.192573163545 Numeric. integr. density = 14.000001617959 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429018D+01 MO Center= -3.1D-02, -1.4D-01, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984599 2 N s Vector 2 Occ=2.000000D+00 E=-1.016904D+01 MO Center= -7.2D-02, -3.1D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984645 1 C s Vector 3 Occ=2.000000D+00 E=-9.540695D-01 MO Center= -4.2D-02, -1.8D-01, -2.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612374 2 N s 10 -0.212534 2 N s 11 0.208854 2 N s 5 -0.192842 1 C pz 2 0.156675 1 C s Vector 4 Occ=2.000000D+00 E=-6.666998D-01 MO Center= -2.0D-02, -9.2D-02, -8.5D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386818 2 N pz 18 0.281405 2 N pz 19 -0.263648 3 H s 15 -0.239909 2 N s 6 0.167588 1 C s Vector 5 Occ=2.000000D+00 E=-3.732925D-01 MO Center= -4.3D-02, -1.9D-01, -2.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.440454 2 N px 12 0.419487 2 N px 3 0.280053 1 C px 7 0.200569 1 C px Vector 6 Occ=2.000000D+00 E=-3.732925D-01 MO Center= -4.3D-02, -1.9D-01, -2.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.435276 2 N py 13 0.414555 2 N py 4 0.276762 1 C py 8 0.198211 1 C py Vector 7 Occ=2.000000D+00 E=-2.998047D-01 MO Center= -8.3D-02, -3.6D-01, 9.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847394 1 C s 5 0.351405 1 C pz 15 -0.340212 2 N s 9 0.172075 1 C pz 1 -0.167997 1 C s Vector 8 Occ=0.000000D+00 E= 3.991942D-02 MO Center= -6.2D-02, -2.7D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.698020 1 C px 16 -0.559156 2 N px 3 0.447634 1 C px 12 -0.326010 2 N px Vector 9 Occ=0.000000D+00 E= 3.991944D-02 MO Center= -6.2D-02, -2.7D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.690181 1 C py 17 -0.552863 2 N py 4 0.442603 1 C py 13 -0.322343 2 N py Vector 10 Occ=0.000000D+00 E= 9.069401D-02 MO Center= 8.3D-03, 3.1D-02, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513601 3 H s 15 -1.074683 2 N s 18 0.647129 2 N pz 14 0.227636 2 N pz 19 0.180789 3 H s 5 -0.163226 1 C pz 6 -0.162233 1 C s Vector 11 Occ=0.000000D+00 E= 4.181214D-01 MO Center= -7.7D-02, -3.3D-01, 7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.316764 1 C s 15 -2.245731 2 N s 9 -2.181111 1 C pz 18 -1.359952 2 N pz 20 -0.502909 3 H s 8 0.327469 1 C py 17 0.204193 2 N py 14 -0.185527 2 N pz Vector 12 Occ=0.000000D+00 E= 6.671836D-01 MO Center= -2.0D-02, -9.2D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.971877 3 H s 19 0.901957 3 H s 5 -0.711191 1 C pz 18 -0.504569 2 N pz 6 0.339520 1 C s 2 0.323850 1 C s 15 -0.315045 2 N s Vector 13 Occ=0.000000D+00 E= 7.399057D-01 MO Center= -7.3D-02, -3.2D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.009173 1 C py 4 0.995707 1 C py 7 -0.272982 1 C px 3 0.269340 1 C px 9 -0.161139 1 C pz 5 0.158977 1 C pz Vector 14 Occ=0.000000D+00 E= 7.399057D-01 MO Center= -7.3D-02, -3.2D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.021292 1 C px 3 1.007667 1 C px 8 0.275405 1 C py 4 -0.271714 1 C py Vector 15 Occ=0.000000D+00 E= 9.929634D-01 MO Center= -7.7D-02, -3.3D-01, 7.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.494915 1 C s 2 -0.985358 1 C s 5 -0.772047 1 C pz 18 -0.600706 2 N pz 19 -0.507405 3 H s 15 -0.380396 2 N s 9 0.193112 1 C pz 14 -0.181211 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089493D+00 MO Center= -3.1D-02, -1.4D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159986 2 N py 13 -1.018554 2 N py 8 -0.486661 1 C py 16 0.184927 2 N px 18 0.180679 2 N pz 12 -0.162380 2 N px 14 -0.158649 2 N pz Vector 17 Occ=0.000000D+00 E= 1.089493D+00 MO Center= -3.1D-02, -1.4D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.173250 2 N px 12 -1.030201 2 N px 7 -0.492219 1 C px 17 -0.189028 2 N py 13 0.165980 2 N py center of mass -------------- x = -0.09044089 y = -0.39621159 z = -0.13191227 moments of inertia (a.u.) ------------------ 39.656498576688 -0.205079777149 1.365873492945 -0.205079777149 38.830309896460 5.822974745983 1.365873492945 5.822974745983 0.922398595064 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.041402 0.629719 0.629719 -1.218036 1 0 1 0 0.177281 2.759142 2.759142 -5.341004 1 0 0 1 -1.180546 1.018890 1.018890 -3.218326 2 2 0 0 -8.521466 -4.328002 -4.328002 0.134538 2 1 1 0 -0.026183 -0.306357 -0.306357 0.586531 2 1 0 1 0.059670 0.295599 0.295599 -0.531527 2 0 2 0 -8.628938 -5.593150 -5.593150 2.557362 2 0 1 1 0.264801 1.249351 1.249351 -2.233901 2 0 0 2 -7.008539 -15.401746 -15.401746 23.794953 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.135625 -0.588731 1.150328 0.000874 0.003741 -0.024915 2 N -0.058711 -0.261142 -1.031551 -0.000859 -0.003698 0.024623 3 H 0.006689 0.019372 -2.899437 -0.000015 -0.000043 0.000292 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882456 string: sum0,sum0_old= 0.25194242338379419 0.29439647029855870 1 T 0.10000000000000002 2 @zts 2 0.189278 0.871220 -92.9072053 -92.7799256 -92.8824560 -92.7774862 -92.8426741 string: Path Energy # 2 string: 1 -92.907205287709843 string: 2 -92.904201532357760 string: 3 -92.896813829896615 string: 4 -92.884585856167973 string: 5 -92.867316910568519 string: 6 -92.845076745755023 string: 7 -92.821712192615365 string: 8 -92.799456307208317 string: 9 -92.784450300919801 string: 10 -92.777486230983243 string: 11 -92.779925644199011 string: 12 -92.790288755701340 string: 13 -92.803593724605264 string: 14 -92.816906490932240 string: 15 -92.833900570931249 string: 16 -92.848771238277678 string: 17 -92.860410818992335 string: 18 -92.868872989584787 string: 19 -92.880051115834647 string: 20 -92.882456020577877 string: iteration # 3 string: = 1.8811764750383399E-002 string: = 0.19241903731075599 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 127.2 Time prior to 1st pass: 127.2 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303030 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1616014 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9072622335 -1.17D+02 1.41D-04 6.72D-06 127.9 d= 0,ls=0.0,diis 2 -92.9072628239 -5.90D-07 5.92D-05 1.26D-06 127.9 d= 0,ls=0.0,diis 3 -92.9072628571 -3.32D-08 3.17D-05 9.97D-07 127.9 d= 0,ls=0.0,diis 4 -92.9072629356 -7.85D-08 1.04D-05 2.49D-07 128.0 d= 0,ls=0.0,diis 5 -92.9072629633 -2.77D-08 5.43D-07 9.31D-11 128.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9072629633 -1.17D-11 1.43D-07 1.86D-11 128.0 d= 0,ls=0.0,diis 7 -92.9072629633 -2.23D-12 6.99D-09 5.94D-15 128.1 Total DFT energy = -92.907262963286 One electron energy = -172.320206374505 Coulomb energy = 67.974170057136 Exchange-Corr. energy = -12.573476828831 Nuclear repulsion energy = 24.012250182914 Numeric. integr. density = 14.000000208597 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427570D+01 MO Center= 2.7D-14, 1.4D-11, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985353 2 N s Vector 2 Occ=2.000000D+00 E=-1.017624D+01 MO Center= -2.5D-14, -2.9D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984573 1 C s Vector 3 Occ=2.000000D+00 E=-9.482443D-01 MO Center= 1.1D-13, 8.1D-11, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608378 2 N s 5 0.213849 1 C pz 14 -0.198945 2 N pz 10 -0.195467 2 N s 11 0.187831 2 N s 2 0.173632 1 C s 18 -0.162246 2 N pz 1 -0.156946 1 C s Vector 4 Occ=2.000000D+00 E=-6.020652D-01 MO Center= 4.2D-14, 9.5D-11, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397586 1 C s 5 -0.308776 1 C pz 19 0.288647 3 H s 9 -0.185151 1 C pz 15 -0.173197 2 N s 20 0.151039 3 H s Vector 5 Occ=2.000000D+00 E=-3.660810D-01 MO Center= 3.5D-12, -7.0D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378547 2 N px 3 0.365398 1 C px 16 0.332601 2 N px 7 0.327544 1 C px Vector 6 Occ=2.000000D+00 E=-3.660810D-01 MO Center= -1.1D-12, 4.4D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378547 2 N py 4 0.365398 1 C py 17 0.332601 2 N py 8 0.327544 1 C py Vector 7 Occ=2.000000D+00 E=-3.651452D-01 MO Center= -3.0D-12, -5.0D-09, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.563465 2 N s 14 0.417627 2 N pz 18 0.360485 2 N pz 5 -0.237663 1 C pz 20 0.154581 3 H s Vector 8 Occ=0.000000D+00 E= 3.372250D-02 MO Center= -5.7D-13, -1.1D-11, -3.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.681110 1 C px 16 -0.646777 2 N px 12 -0.402464 2 N px 3 0.382805 1 C px Vector 9 Occ=0.000000D+00 E= 3.372250D-02 MO Center= -3.1D-15, -8.1D-10, -3.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.681110 1 C py 17 -0.646777 2 N py 13 -0.402464 2 N py 4 0.382805 1 C py Vector 10 Occ=0.000000D+00 E= 1.021277D-01 MO Center= 5.7D-13, 8.9D-10, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.700884 3 H s 6 1.691598 1 C s 9 -0.526374 1 C pz 18 0.255851 2 N pz 5 -0.237191 1 C pz 15 -0.234675 2 N s 19 -0.176502 3 H s 14 0.173079 2 N pz Vector 11 Occ=0.000000D+00 E= 3.661599D-01 MO Center= 3.5D-13, 2.7D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.945898 1 C pz 15 -2.899772 2 N s 20 1.990610 3 H s 6 1.468012 1 C s 18 1.228260 2 N pz 19 -0.340218 3 H s 2 -0.178592 1 C s 5 0.159476 1 C pz Vector 12 Occ=0.000000D+00 E= 6.937660D-01 MO Center= 6.9D-14, -3.2D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.068749 1 C px 3 1.050781 1 C px Vector 13 Occ=0.000000D+00 E= 6.937660D-01 MO Center= -2.6D-14, -1.6D-10, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068749 1 C py 4 1.050781 1 C py Vector 14 Occ=0.000000D+00 E= 8.550915D-01 MO Center= -2.4D-13, -2.3D-10, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.398003 1 C pz 15 -1.051759 2 N s 20 0.977487 3 H s 5 -0.889132 1 C pz 19 0.639897 3 H s 6 -0.326624 1 C s 14 -0.178728 2 N pz Vector 15 Occ=0.000000D+00 E= 1.004408D+00 MO Center= -4.0D-13, -3.7D-10, 9.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.558142 2 N pz 6 1.401470 1 C s 15 -1.363292 2 N s 19 0.872889 3 H s 9 0.801352 1 C pz 5 0.591963 1 C pz 20 -0.546102 3 H s 14 -0.484303 2 N pz 2 0.207816 1 C s 11 -0.164464 2 N s Vector 16 Occ=0.000000D+00 E= 1.138195D+00 MO Center= 6.5D-13, 1.4D-11, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.197216 2 N px 12 -1.043752 2 N px 7 -0.468308 1 C px Vector 17 Occ=0.000000D+00 E= 1.138195D+00 MO Center= 1.3D-13, 7.2D-10, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.197216 2 N py 13 -1.043752 2 N py 8 -0.468308 1 C py center of mass -------------- x = 0.00000000 y = -0.00000000 z = 0.10955523 moments of inertia (a.u.) ------------------ 40.239973137404 -0.000000000000 -0.000000000001 -0.000000000000 40.239973137404 -0.000000001026 -0.000000000001 -0.000000001026 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.072203 -0.542962 -0.542962 0.013721 2 2 0 0 -8.418517 -4.209258 -4.209258 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.418517 -4.209258 -4.209258 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.442329 -16.021196 -16.021196 24.600064 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.940471 0.000000 0.000000 0.031935 2 N 0.000000 0.000000 1.229658 -0.000000 -0.000000 -0.031246 3 H -0.000000 0.000000 -2.951059 -0.000000 -0.000000 -0.000689 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907263 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 128.3 Time prior to 1st pass: 128.3 #quartets = 3.069D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 303013 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615922 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9041650908 -1.17D+02 1.64D-03 1.18D-03 128.4 d= 0,ls=0.0,diis 2 -92.9043669865 -2.02D-04 1.76D-04 1.15D-05 128.5 d= 0,ls=0.0,diis 3 -92.9043691574 -2.17D-06 6.24D-05 1.36D-06 128.5 d= 0,ls=0.0,diis 4 -92.9043690283 1.29D-07 3.89D-05 2.91D-06 128.6 d= 0,ls=0.0,diis 5 -92.9043693371 -3.09D-07 6.77D-06 3.95D-08 128.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9043693417 -4.53D-09 1.16D-06 8.70D-10 128.6 d= 0,ls=0.0,diis 7 -92.9043693418 -1.29D-10 1.03D-07 1.40D-12 128.7 Total DFT energy = -92.904369341795 One electron energy = -172.401334603501 Coulomb energy = 68.014429740644 Exchange-Corr. energy = -12.576672329924 Nuclear repulsion energy = 24.059207850986 Numeric. integr. density = 14.000000448687 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427610D+01 MO Center= 2.0D-02, 9.3D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985209 2 N s Vector 2 Occ=2.000000D+00 E=-1.017542D+01 MO Center= -1.3D-02, -9.0D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984565 1 C s Vector 3 Occ=2.000000D+00 E=-9.488167D-01 MO Center= 7.4D-03, 2.3D-02, 1.5D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595652 2 N s 5 0.209618 1 C pz 14 -0.196597 2 N pz 10 -0.195033 2 N s 11 0.189096 2 N s 2 0.174310 1 C s 1 -0.157130 1 C s 18 -0.154905 2 N pz 6 0.151094 1 C s Vector 4 Occ=2.000000D+00 E=-6.033753D-01 MO Center= -7.0D-03, -4.6D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398028 1 C s 5 -0.310736 1 C pz 19 0.290461 3 H s 15 -0.186705 2 N s 9 -0.177903 1 C pz 20 0.152291 3 H s Vector 5 Occ=2.000000D+00 E=-3.708999D-01 MO Center= 2.9D-02, 1.5D-01, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.400150 2 N s 13 0.311331 2 N py 17 0.273218 2 N py 4 0.248544 1 C py 8 0.234825 1 C py 14 0.223980 2 N pz 18 0.189770 2 N pz 5 -0.170337 1 C pz Vector 6 Occ=2.000000D+00 E=-3.664895D-01 MO Center= 4.3D-03, 5.5D-03, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.373592 2 N px 3 0.359604 1 C px 16 0.328542 2 N px 7 0.322140 1 C px Vector 7 Occ=2.000000D+00 E=-3.610421D-01 MO Center= -7.5D-03, -6.8D-02, 5.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.403193 2 N s 14 0.356075 2 N pz 18 0.307173 2 N pz 4 -0.260359 1 C py 8 -0.219909 1 C py 13 -0.199136 2 N py 17 -0.173858 2 N py 5 -0.165686 1 C pz Vector 8 Occ=0.000000D+00 E= 1.803095D-02 MO Center= -1.9D-02, -1.3D-01, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.579236 1 C py 17 0.578016 2 N py 6 0.545313 1 C s 20 -0.528452 3 H s 13 0.378830 2 N py 4 -0.346525 1 C py 9 -0.185699 1 C pz Vector 9 Occ=0.000000D+00 E= 3.353855D-02 MO Center= 1.1D-03, -1.2D-02, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.671713 1 C px 16 -0.636999 2 N px 12 -0.396406 2 N px 3 0.377776 1 C px Vector 10 Occ=0.000000D+00 E= 1.225841D-01 MO Center= 1.2D-02, 7.0D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.675845 3 H s 6 1.640679 1 C s 9 -0.512254 1 C pz 8 0.373964 1 C py 18 0.294436 2 N pz 15 -0.271234 2 N s 5 -0.239934 1 C pz 17 -0.231738 2 N py 14 0.172150 2 N pz Vector 11 Occ=0.000000D+00 E= 3.621569D-01 MO Center= 1.2D-02, 5.8D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.864167 1 C pz 15 -2.851139 2 N s 20 1.886167 3 H s 6 1.474433 1 C s 18 1.182336 2 N pz 19 -0.312853 3 H s 8 0.301567 1 C py 17 0.253018 2 N py 2 -0.169908 1 C s 5 0.151849 1 C pz Vector 12 Occ=0.000000D+00 E= 6.940074D-01 MO Center= -1.5D-02, -1.0D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.053157 1 C px 3 1.035679 1 C px 8 0.180325 1 C py 4 -0.177333 1 C py Vector 13 Occ=0.000000D+00 E= 6.982672D-01 MO Center= -4.0D-02, -2.5D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.034119 1 C py 8 -1.031910 1 C py 9 0.242929 1 C pz 20 0.240088 3 H s 3 0.177030 1 C px 7 -0.176188 1 C px 15 -0.167210 2 N s Vector 14 Occ=0.000000D+00 E= 8.402991D-01 MO Center= -3.6D-02, -2.2D-01, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.296835 1 C pz 15 -1.008451 2 N s 20 0.877241 3 H s 5 -0.821406 1 C pz 19 0.703355 3 H s 6 -0.347078 1 C s 14 -0.203854 2 N pz Vector 15 Occ=0.000000D+00 E= 9.945858D-01 MO Center= 1.0D-02, 4.2D-02, 6.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.516339 2 N pz 6 1.336757 1 C s 15 -1.243028 2 N s 19 0.826786 3 H s 5 0.678575 1 C pz 20 -0.640709 3 H s 9 0.548156 1 C pz 14 -0.444665 2 N pz 2 0.276395 1 C s Vector 16 Occ=0.000000D+00 E= 1.137688D+00 MO Center= 2.1D-02, 9.5D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.180261 2 N px 12 -1.028676 2 N px 7 -0.462329 1 C px 17 -0.202090 2 N py 13 0.176135 2 N py Vector 17 Occ=0.000000D+00 E= 1.142672D+00 MO Center= 4.4D-02, 2.3D-01, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.143900 2 N py 13 -0.997885 2 N py 8 -0.403365 1 C py 6 0.390337 1 C s 9 0.367732 1 C pz 2 -0.268241 1 C s 14 -0.200569 2 N pz 15 -0.197479 2 N s 16 0.196158 2 N px 12 -0.171275 2 N px center of mass -------------- x = 0.00871928 y = 0.01508952 z = 0.07163668 moments of inertia (a.u.) ------------------ 39.963665092940 -0.142626694926 -0.908988956788 -0.142626694926 39.215093092468 -4.837989809791 -0.908988956788 -4.837989809791 0.801153739418 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.007556 -0.062610 -0.062610 0.117663 1 0 1 0 -0.031445 -0.117496 -0.117496 0.203547 1 0 0 1 -1.056108 -0.278936 -0.278936 -0.498237 2 2 0 0 -8.416977 -4.215573 -4.215573 0.014170 2 1 1 0 -0.003393 -0.038237 -0.038237 0.073080 2 1 0 1 -0.038727 -0.250847 -0.250847 0.462967 2 0 2 0 -8.432567 -4.411513 -4.411513 0.390459 2 0 1 1 -0.201591 -1.317396 -1.317396 2.433201 2 0 0 2 -7.388209 -15.684846 -15.684846 23.981484 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.025236 -0.170774 -0.964230 -0.002488 -0.014855 0.027201 2 N 0.038450 0.175449 1.176867 0.000703 0.004530 -0.035156 3 H -0.000073 0.000052 -2.950922 0.001784 0.010325 0.007955 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904369 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 128.8 Time prior to 1st pass: 128.8 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302992 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615791 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8964861380 -1.17D+02 3.20D-03 3.98D-03 130.0 d= 0,ls=0.0,diis 2 -92.8972510847 -7.65D-04 4.84D-04 6.58D-05 130.0 d= 0,ls=0.0,diis 3 -92.8972511196 -3.49D-08 3.19D-04 1.09D-04 130.0 d= 0,ls=0.0,diis 4 -92.8972601598 -9.04D-06 1.13D-04 2.48D-05 130.0 d= 0,ls=0.0,diis 5 -92.8972629092 -2.75D-06 1.63D-05 2.03D-07 130.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8972629371 -2.78D-08 2.36D-06 2.52D-09 130.1 d= 0,ls=0.0,diis 7 -92.8972629376 -5.32D-10 2.94D-07 9.67D-12 130.1 Total DFT energy = -92.897262937582 One electron energy = -171.854905078280 Coulomb energy = 67.728410778025 Exchange-Corr. energy = -12.556511383038 Nuclear repulsion energy = 23.785742745711 Numeric. integr. density = 14.000000097319 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428187D+01 MO Center= 4.0D-02, 1.8D-01, 5.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984930 2 N s Vector 2 Occ=2.000000D+00 E=-1.017901D+01 MO Center= -2.7D-02, -1.8D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.437279D-01 MO Center= 1.4D-02, 4.4D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570873 2 N s 5 0.193505 1 C pz 10 -0.193554 2 N s 11 0.191308 2 N s 14 -0.186570 2 N pz 2 0.174722 1 C s 6 0.163676 1 C s 1 -0.155397 1 C s Vector 4 Occ=2.000000D+00 E=-6.007131D-01 MO Center= -1.3D-02, -8.9D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405081 1 C s 5 -0.309262 1 C pz 19 0.289703 3 H s 15 -0.229000 2 N s 9 -0.165183 1 C pz 20 0.156592 3 H s Vector 5 Occ=2.000000D+00 E=-3.761150D-01 MO Center= 4.4D-02, 2.1D-01, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.475897 2 N s 13 0.306276 2 N py 17 0.268594 2 N py 14 0.226687 2 N pz 5 -0.205755 1 C pz 6 -0.196983 1 C s 8 0.189578 1 C py 18 0.187718 2 N pz 4 0.179313 1 C py Vector 6 Occ=2.000000D+00 E=-3.633823D-01 MO Center= 8.3D-03, 1.1D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.374656 2 N px 3 0.355521 1 C px 16 0.334214 2 N px 7 0.322919 1 C px Vector 7 Occ=2.000000D+00 E=-3.552667D-01 MO Center= -4.3D-03, -6.9D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.360067 2 N pz 15 0.328748 2 N s 4 -0.309309 1 C py 18 0.308009 2 N pz 8 -0.260341 1 C py 13 -0.189246 2 N py 17 -0.169631 2 N py Vector 8 Occ=0.000000D+00 E=-1.409084D-02 MO Center= -2.2D-02, -1.6D-01, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.665245 1 C s 20 -0.608330 3 H s 17 0.515678 2 N py 8 -0.471540 1 C py 13 0.371390 2 N py 4 -0.321624 1 C py 9 -0.196077 1 C pz 19 -0.153647 3 H s Vector 9 Occ=0.000000D+00 E= 2.644452D-02 MO Center= 1.6D-03, -2.5D-02, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.660279 1 C px 16 -0.624613 2 N px 12 -0.395706 2 N px 3 0.382324 1 C px Vector 10 Occ=0.000000D+00 E= 1.479522D-01 MO Center= 9.7D-03, 5.3D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.732161 3 H s 6 1.605582 1 C s 9 -0.555945 1 C pz 8 0.539963 1 C py 18 0.352267 2 N pz 15 -0.301549 2 N s 17 -0.265262 2 N py 5 -0.260445 1 C pz 4 0.185486 1 C py 14 0.174298 2 N pz Vector 11 Occ=0.000000D+00 E= 3.542495D-01 MO Center= 7.8D-03, 2.1D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.655681 2 N s 9 2.593827 1 C pz 20 1.546552 3 H s 6 1.491404 1 C s 18 1.083245 2 N pz 8 0.578755 1 C py 17 0.453959 2 N py 19 -0.238465 3 H s Vector 12 Occ=0.000000D+00 E= 6.956850D-01 MO Center= -3.0D-02, -2.0D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.054820 1 C px 3 1.036052 1 C px 8 0.180833 1 C py 4 -0.177615 1 C py Vector 13 Occ=0.000000D+00 E= 7.108884D-01 MO Center= -7.1D-02, -4.4D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.032907 1 C py 8 -0.985185 1 C py 9 0.479994 1 C pz 20 0.427078 3 H s 15 -0.304566 2 N s 6 0.232950 1 C s 18 0.208854 2 N pz 17 0.191823 2 N py 3 0.176880 1 C px 7 -0.166976 1 C px Vector 14 Occ=0.000000D+00 E= 8.110519D-01 MO Center= -5.0D-02, -3.2D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.923545 1 C pz 19 0.785624 3 H s 15 -0.756984 2 N s 5 -0.727385 1 C pz 20 0.582798 3 H s 6 -0.405041 1 C s 14 -0.246626 2 N pz 13 0.194070 2 N py Vector 15 Occ=0.000000D+00 E= 9.663595D-01 MO Center= 1.8D-02, 7.6D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.269957 2 N pz 6 1.109267 1 C s 15 -0.931421 2 N s 20 -0.834831 3 H s 5 0.825163 1 C pz 19 0.813959 3 H s 2 0.368774 1 C s 14 -0.289073 2 N pz 17 0.243601 2 N py 8 0.190893 1 C py Vector 16 Occ=0.000000D+00 E= 1.133311D+00 MO Center= 4.1D-02, 1.9D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.173541 2 N px 12 -1.027894 2 N px 7 -0.451312 1 C px 17 -0.201187 2 N py 13 0.176218 2 N py Vector 17 Occ=0.000000D+00 E= 1.140341D+00 MO Center= 6.9D-02, 3.6D-01, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.033134 2 N py 13 -0.922597 2 N py 6 0.715719 1 C s 9 0.465108 1 C pz 14 -0.438069 2 N pz 18 0.393749 2 N pz 2 -0.390818 1 C s 15 -0.301374 2 N s 5 -0.239409 1 C pz 8 -0.221072 1 C py center of mass -------------- x = 0.01636300 y = 0.02704504 z = 0.02670621 moments of inertia (a.u.) ------------------ 40.546494302484 -0.559519510370 -1.753416900883 -0.559519510370 37.603854325612 -9.353161029361 -1.753416900883 -9.353161029361 3.148505658519 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.013407 -0.117104 -0.117104 0.220800 1 0 1 0 -0.054428 -0.209621 -0.209621 0.364813 1 0 0 1 -1.019541 0.042693 0.042693 -1.104928 2 2 0 0 -8.475134 -4.265104 -4.265104 0.055074 2 1 1 0 -0.013131 -0.149414 -0.149414 0.285697 2 1 0 1 -0.071701 -0.477201 -0.477201 0.882702 2 0 2 0 -8.536570 -5.034526 -5.034526 1.532482 2 0 1 1 -0.376126 -2.530810 -2.530810 4.685494 2 0 0 2 -7.315037 -15.196556 -15.196556 23.078075 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.050868 -0.341562 -0.983217 -0.006003 -0.034843 -0.007568 2 N 0.075165 0.344859 1.106469 0.002934 0.017206 -0.003879 3 H -0.000150 0.000175 -2.950908 0.003069 0.017637 0.011447 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897263 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 130.3 Time prior to 1st pass: 130.3 #quartets = 3.070D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302969 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8837181143 -1.17D+02 4.57D-03 8.13D-03 130.5 d= 0,ls=0.0,diis 2 -92.8853512137 -1.63D-03 5.26D-04 1.08D-04 130.5 d= 0,ls=0.0,diis 3 -92.8853693580 -1.81D-05 2.83D-04 4.09D-05 130.5 d= 0,ls=0.0,diis 4 -92.8853682892 1.07D-06 1.65D-04 5.51D-05 130.6 d= 0,ls=0.0,diis 5 -92.8853742610 -5.97D-06 2.64D-05 5.71D-07 130.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8853743329 -7.19D-08 4.21D-06 7.65D-09 130.7 d= 0,ls=0.0,diis 7 -92.8853743344 -1.55D-09 5.71D-07 3.80D-11 130.7 Total DFT energy = -92.885374334434 One electron energy = -171.988506862890 Coulomb energy = 67.796857473720 Exchange-Corr. energy = -12.552126580268 Nuclear repulsion energy = 23.858401635004 Numeric. integr. density = 13.999999398113 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428198D+01 MO Center= 5.2D-02, 2.4D-01, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984778 2 N s Vector 2 Occ=2.000000D+00 E=-1.017844D+01 MO Center= -4.2D-02, -2.8D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.503187D-01 MO Center= 1.6D-02, 4.0D-02, 8.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546791 2 N s 10 -0.192782 2 N s 11 0.193269 2 N s 5 0.178922 1 C pz 2 0.176399 1 C s 14 -0.177174 2 N pz 6 0.162218 1 C s 1 -0.155866 1 C s Vector 4 Occ=2.000000D+00 E=-5.850491D-01 MO Center= -2.0D-02, -1.3D-01, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.417180 1 C s 5 -0.307153 1 C pz 19 0.283656 3 H s 15 -0.276798 2 N s 20 0.166922 3 H s 9 -0.159348 1 C pz Vector 5 Occ=2.000000D+00 E=-3.818917D-01 MO Center= 4.4D-02, 2.0D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.455503 2 N s 13 0.338084 2 N py 17 0.295953 2 N py 6 -0.231377 1 C s 5 -0.201191 1 C pz 8 0.196815 1 C py 4 0.177776 1 C py Vector 6 Occ=2.000000D+00 E=-3.661463D-01 MO Center= 8.4D-03, -2.2D-03, 4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.377748 2 N px 3 0.353184 1 C px 16 0.338056 2 N px 7 0.316960 1 C px Vector 7 Occ=2.000000D+00 E=-3.513374D-01 MO Center= 2.0D-03, -5.0D-02, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403995 2 N pz 15 0.355091 2 N s 18 0.342736 2 N pz 4 -0.311157 1 C py 8 -0.246335 1 C py Vector 8 Occ=0.000000D+00 E=-3.933920D-02 MO Center= -2.3D-02, -1.7D-01, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.708948 1 C s 20 -0.623418 3 H s 17 0.468818 2 N py 8 -0.380351 1 C py 13 0.358671 2 N py 4 -0.292448 1 C py 19 -0.184502 3 H s 9 -0.167750 1 C pz 18 -0.156533 2 N pz Vector 9 Occ=0.000000D+00 E= 2.949409D-02 MO Center= -2.7D-03, -6.4D-02, -7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.667161 1 C px 16 -0.625052 2 N px 12 -0.393879 2 N px 3 0.384184 1 C px Vector 10 Occ=0.000000D+00 E= 1.637649D-01 MO Center= 4.1D-03, 1.8D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.769947 3 H s 6 -1.468636 1 C s 9 0.678312 1 C pz 8 -0.639605 1 C py 18 -0.375522 2 N pz 5 0.299984 1 C pz 17 0.286960 2 N py 15 0.255943 2 N s 4 -0.210117 1 C py 14 -0.164043 2 N pz Vector 11 Occ=0.000000D+00 E= 3.474566D-01 MO Center= -2.1D-02, -1.6D-01, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.575753 2 N s 9 -2.273246 1 C pz 6 -1.741225 1 C s 20 -0.984913 3 H s 18 -0.964378 2 N pz 8 -0.865739 1 C py 17 -0.591729 2 N py 7 -0.159623 1 C px Vector 12 Occ=0.000000D+00 E= 6.961337D-01 MO Center= -4.7D-02, -3.1D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.053334 1 C px 3 1.036076 1 C px 8 0.178804 1 C py 4 -0.175874 1 C py Vector 13 Occ=0.000000D+00 E= 7.244336D-01 MO Center= -9.3D-02, -5.9D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.011894 1 C py 8 -0.944570 1 C py 9 0.803583 1 C pz 20 0.544223 3 H s 15 -0.423509 2 N s 17 0.259220 2 N py 6 0.250530 1 C s 18 0.227667 2 N pz 5 -0.173607 1 C pz 3 0.170802 1 C px Vector 14 Occ=0.000000D+00 E= 8.127403D-01 MO Center= -4.0D-02, -2.6D-01, -8.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.245741 1 C pz 19 0.919668 3 H s 5 -0.598759 1 C pz 6 -0.595582 1 C s 14 -0.255952 2 N pz 18 -0.249352 2 N pz 15 -0.229248 2 N s 4 -0.214685 1 C py 13 0.209180 2 N py Vector 15 Occ=0.000000D+00 E= 9.292159D-01 MO Center= 1.8D-02, 6.8D-02, -3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.167785 1 C s 18 1.083752 2 N pz 20 -1.044335 3 H s 5 0.915486 1 C pz 15 -0.769990 2 N s 19 0.754871 3 H s 17 0.400675 2 N py 2 0.315168 1 C s 9 -0.309416 1 C pz 8 0.219676 1 C py Vector 16 Occ=0.000000D+00 E= 1.132396D+00 MO Center= 5.3D-02, 2.5D-01, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.177448 2 N px 12 -1.027857 2 N px 7 -0.459099 1 C px 17 -0.199874 2 N py 13 0.174481 2 N py Vector 17 Occ=0.000000D+00 E= 1.145845D+00 MO Center= 8.0D-02, 4.1D-01, 4.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.998650 2 N py 13 0.913617 2 N py 6 -0.698956 1 C s 9 -0.528304 1 C pz 14 0.493676 2 N pz 18 -0.415709 2 N pz 2 0.348856 1 C s 5 0.306843 1 C pz 15 0.307800 2 N s 16 -0.171839 2 N px center of mass -------------- x = 0.01566829 y = -0.00228107 z = -0.02819497 moments of inertia (a.u.) ------------------ 39.728587589422 -1.138722409437 -2.293335095442 -1.138722409437 33.633828752497 -12.413006114468 -2.293335095442 -12.413006114468 6.506908480618 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.015831 -0.113599 -0.113599 0.211368 1 0 1 0 -0.061274 -0.014956 -0.014956 -0.031362 1 0 0 1 -0.974800 0.435689 0.435689 -1.846178 2 2 0 0 -8.505930 -4.306134 -4.306134 0.106338 2 1 1 0 -0.030439 -0.299624 -0.299624 0.568810 2 1 0 1 -0.102433 -0.621622 -0.621622 1.140811 2 0 2 0 -8.655261 -5.902716 -5.902716 3.150172 2 0 1 1 -0.552583 -3.379427 -3.379427 6.206271 2 0 0 2 -7.212154 -14.127496 -14.127496 21.042838 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.079822 -0.534130 -0.963160 -0.006358 -0.038758 0.039668 2 N 0.098640 0.453305 0.983377 0.001532 0.010171 -0.034932 3 H -0.000177 0.000284 -2.950857 0.004826 0.028587 -0.004737 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885374 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 130.9 Time prior to 1st pass: 130.9 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302946 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615568 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8661806517 -1.17D+02 6.07D-03 1.37D-02 131.2 d= 0,ls=0.0,diis 2 -92.8689607082 -2.78D-03 8.20D-04 2.28D-04 131.2 d= 0,ls=0.0,diis 3 -92.8689768243 -1.61D-05 5.64D-04 2.58D-04 131.2 d= 0,ls=0.0,diis 4 -92.8689915599 -1.47D-05 2.64D-04 1.37D-04 131.3 d= 0,ls=0.0,diis 5 -92.8690065680 -1.50D-05 4.11D-05 1.00D-06 131.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8690067108 -1.43D-07 6.52D-06 1.59D-08 131.3 d= 0,ls=0.0,diis 7 -92.8690067143 -3.47D-09 9.08D-07 9.63D-11 131.4 Total DFT energy = -92.869006714252 One electron energy = -171.762438316396 Coulomb energy = 67.675914773596 Exchange-Corr. energy = -12.533944646558 Nuclear repulsion energy = 23.751461475105 Numeric. integr. density = 13.999999264719 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428571D+01 MO Center= 6.4D-02, 2.9D-01, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984737 2 N s Vector 2 Occ=2.000000D+00 E=-1.018062D+01 MO Center= -5.7D-02, -3.8D-01, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984655 1 C s Vector 3 Occ=2.000000D+00 E=-9.554693D-01 MO Center= 1.7D-02, 3.4D-02, 3.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531505 2 N s 11 0.194019 2 N s 10 -0.191932 2 N s 2 0.176515 1 C s 14 -0.162312 2 N pz 6 0.160813 1 C s 5 0.157899 1 C pz 1 -0.154879 1 C s Vector 4 Occ=2.000000D+00 E=-5.657578D-01 MO Center= -2.5D-02, -1.7D-01, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.430936 1 C s 15 -0.335911 2 N s 5 -0.300466 1 C pz 19 0.273648 3 H s 20 0.177661 3 H s 9 -0.157298 1 C pz Vector 5 Occ=2.000000D+00 E=-3.880263D-01 MO Center= 4.7D-02, 2.0D-01, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458459 2 N s 13 0.349642 2 N py 17 0.307251 2 N py 6 -0.266146 1 C s 5 -0.206841 1 C pz 8 0.180603 1 C py Vector 6 Occ=2.000000D+00 E=-3.675962D-01 MO Center= 9.1D-03, -1.2D-02, 2.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.381450 2 N px 3 0.348596 1 C px 16 0.345181 2 N px 7 0.310838 1 C px Vector 7 Occ=2.000000D+00 E=-3.464983D-01 MO Center= 1.1D-03, -7.0D-02, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.414884 2 N pz 18 0.357775 2 N pz 15 0.334265 2 N s 4 -0.326566 1 C py 8 -0.243760 1 C py 6 0.168082 1 C s Vector 8 Occ=0.000000D+00 E=-6.306947D-02 MO Center= -1.8D-02, -1.6D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.693820 1 C s 20 -0.606802 3 H s 17 0.425938 2 N py 13 0.338802 2 N py 8 -0.306798 1 C py 4 -0.265425 1 C py 18 -0.222095 2 N pz 19 -0.204376 3 H s 14 -0.157902 2 N pz Vector 9 Occ=0.000000D+00 E= 2.899073D-02 MO Center= -7.8D-03, -1.1D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.667577 1 C px 16 -0.618360 2 N px 12 -0.391553 2 N px 3 0.388875 1 C px Vector 10 Occ=0.000000D+00 E= 1.611658D-01 MO Center= -6.6D-04, -1.6D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.722065 3 H s 6 -1.229995 1 C s 9 0.830131 1 C pz 8 -0.629408 1 C py 18 -0.368721 2 N pz 5 0.337618 1 C pz 17 0.289251 2 N py 4 -0.218537 1 C py 14 -0.153665 2 N pz Vector 11 Occ=0.000000D+00 E= 3.431786D-01 MO Center= -5.7D-02, -3.8D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.486146 2 N s 6 -2.001993 1 C s 9 -1.875154 1 C pz 8 -1.168592 1 C py 18 -0.865899 2 N pz 17 -0.688416 2 N py 20 -0.372959 3 H s 7 -0.211055 1 C px Vector 12 Occ=0.000000D+00 E= 6.972678D-01 MO Center= -6.3D-02, -4.1D-01, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.052639 1 C px 3 1.035904 1 C px 8 0.177964 1 C py 4 -0.175135 1 C py Vector 13 Occ=0.000000D+00 E= 7.344175D-01 MO Center= -1.1D-01, -7.0D-01, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.975693 1 C py 8 -0.938559 1 C py 9 0.896759 1 C pz 20 0.536400 3 H s 15 -0.333242 2 N s 5 -0.292409 1 C pz 17 0.281843 2 N py 6 0.174660 1 C s 2 -0.170788 1 C s 3 0.162852 1 C px Vector 14 Occ=0.000000D+00 E= 8.374559D-01 MO Center= -1.9D-02, -1.4D-01, -9.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.014754 3 H s 6 -0.722809 1 C s 9 0.670509 1 C pz 5 -0.477247 1 C pz 18 -0.364423 2 N pz 4 -0.321260 1 C py 20 -0.318567 3 H s 17 -0.306586 2 N py 14 -0.251159 2 N pz 15 0.220033 2 N s Vector 15 Occ=0.000000D+00 E= 8.888061D-01 MO Center= 9.2D-03, 9.6D-03, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.169901 1 C s 20 -1.121293 3 H s 5 0.957893 1 C pz 18 0.877961 2 N pz 19 0.684501 3 H s 15 -0.643621 2 N s 9 -0.568187 1 C pz 17 0.493379 2 N py 4 0.250496 1 C py 2 0.236643 1 C s Vector 16 Occ=0.000000D+00 E= 1.128993D+00 MO Center= 6.5D-02, 3.0D-01, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.177724 2 N px 12 -1.027183 2 N px 7 -0.461523 1 C px 17 -0.199114 2 N py 13 0.173662 2 N py Vector 17 Occ=0.000000D+00 E= 1.142863D+00 MO Center= 9.3D-02, 4.6D-01, 5.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.918085 2 N py 13 0.841305 2 N py 14 0.660301 2 N pz 18 -0.663328 2 N pz 6 -0.655634 1 C s 9 -0.479422 1 C pz 15 0.349779 2 N s 5 0.305556 1 C pz 4 0.160391 1 C py 16 -0.159988 2 N px center of mass -------------- x = 0.01452471 y = -0.03411565 z = -0.08297169 moments of inertia (a.u.) ------------------ 39.397573357026 -1.870656253693 -2.655141563801 -1.870656253693 29.283979804453 -14.473296661654 -2.655141563801 -14.473296661654 10.784314351615 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.015613 -0.105738 -0.105738 0.195863 1 0 1 0 -0.053328 0.203988 0.203988 -0.461304 1 0 0 1 -0.917421 0.834106 0.834106 -2.585634 2 2 0 0 -8.575398 -4.372953 -4.372953 0.170507 2 1 1 0 -0.059280 -0.493907 -0.493907 0.928534 2 1 0 1 -0.132386 -0.721932 -0.721932 1.311479 2 0 2 0 -8.876981 -7.058355 -7.058355 5.239729 2 0 1 1 -0.732252 -4.002779 -4.002779 7.273306 2 0 0 2 -7.093061 -12.989126 -12.989126 18.885192 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.107539 -0.720190 -0.927218 -0.007092 -0.044802 0.067037 2 N 0.120190 0.551322 0.846898 0.000427 0.004482 -0.045964 3 H -0.000232 0.000584 -2.950617 0.006665 0.040320 -0.021073 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.869007 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 131.6 Time prior to 1st pass: 131.6 #quartets = 3.071D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302927 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615466 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8429840182 -1.17D+02 7.59D-03 2.12D-02 131.9 d= 0,ls=0.0,diis 2 -92.8471765059 -4.19D-03 1.10D-03 3.67D-04 132.0 d= 0,ls=0.0,diis 3 -92.8471763879 1.18D-07 7.94D-04 6.34D-04 132.0 d= 0,ls=0.0,diis 4 -92.8472298196 -5.34D-05 3.12D-04 1.70D-04 132.0 d= 0,ls=0.0,diis 5 -92.8472485035 -1.87D-05 5.74D-05 1.76D-06 132.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8472487607 -2.57D-07 9.25D-06 3.55D-08 132.1 d= 0,ls=0.0,diis 7 -92.8472487679 -7.21D-09 1.27D-06 1.95D-10 132.1 Total DFT energy = -92.847248767920 One electron energy = -172.002271668276 Coulomb energy = 67.794262226437 Exchange-Corr. energy = -12.528969699661 Nuclear repulsion energy = 23.889730373581 Numeric. integr. density = 14.000000242206 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428611D+01 MO Center= 7.7D-02, 3.5D-01, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984774 2 N s Vector 2 Occ=2.000000D+00 E=-1.018013D+01 MO Center= -6.7D-02, -4.5D-01, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984681 1 C s Vector 3 Occ=2.000000D+00 E=-9.680750D-01 MO Center= 2.1D-02, 3.8D-02, -4.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522159 2 N s 11 0.194209 2 N s 10 -0.191936 2 N s 2 0.176936 1 C s 4 0.160708 1 C py 1 -0.155103 1 C s 6 0.150539 1 C s Vector 4 Occ=2.000000D+00 E=-5.431717D-01 MO Center= -2.6D-02, -1.9D-01, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433856 1 C s 15 -0.382871 2 N s 5 -0.295439 1 C pz 19 0.261503 3 H s 20 0.193896 3 H s 9 -0.161830 1 C pz Vector 5 Occ=2.000000D+00 E=-3.943472D-01 MO Center= 5.2D-02, 2.1D-01, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.463280 2 N s 13 0.355518 2 N py 17 0.311290 2 N py 6 -0.307643 1 C s 5 -0.202971 1 C pz 8 0.162696 1 C py Vector 6 Occ=2.000000D+00 E=-3.730166D-01 MO Center= 1.3D-02, -4.8D-03, 3.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.385584 2 N px 16 0.350050 2 N px 3 0.345894 1 C px 7 0.300857 1 C px Vector 7 Occ=2.000000D+00 E=-3.427072D-01 MO Center= 2.6D-03, -7.9D-02, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.406855 2 N pz 18 0.362181 2 N pz 4 -0.341356 1 C py 15 0.305238 2 N s 6 0.259586 1 C s 8 -0.225430 1 C py Vector 8 Occ=0.000000D+00 E=-7.845233D-02 MO Center= -1.0D-02, -1.2D-01, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670420 1 C s 20 -0.624904 3 H s 17 0.371166 2 N py 13 0.300492 2 N py 18 -0.288379 2 N pz 8 -0.248205 1 C py 4 -0.232735 1 C py 19 -0.223552 3 H s 14 -0.221942 2 N pz Vector 9 Occ=0.000000D+00 E= 3.494176D-02 MO Center= -1.0D-02, -1.4D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.677842 1 C px 16 -0.619925 2 N px 3 0.391755 1 C px 12 -0.388939 2 N px Vector 10 Occ=0.000000D+00 E= 1.437710D-01 MO Center= -7.6D-03, -7.1D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.524893 3 H s 6 -0.935060 1 C s 9 0.917609 1 C pz 8 -0.547246 1 C py 18 -0.379147 2 N pz 5 0.372115 1 C pz 17 0.283517 2 N py 4 -0.211140 1 C py 14 -0.158334 2 N pz Vector 11 Occ=0.000000D+00 E= 3.475323D-01 MO Center= -8.4D-02, -5.5D-01, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.503862 2 N s 6 -2.261838 1 C s 9 -1.502955 1 C pz 8 -1.491603 1 C py 17 -0.782169 2 N py 18 -0.756881 2 N pz 7 -0.267970 1 C px Vector 12 Occ=0.000000D+00 E= 6.973967D-01 MO Center= -7.4D-02, -4.9D-01, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.049540 1 C px 3 1.034510 1 C px 8 0.178773 1 C py 4 -0.176212 1 C py Vector 13 Occ=0.000000D+00 E= 7.416006D-01 MO Center= -1.2D-01, -7.9D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.947421 1 C pz 4 0.924223 1 C py 8 -0.907948 1 C py 20 0.595974 3 H s 5 -0.448246 1 C pz 17 0.270771 2 N py 15 -0.218186 2 N s 2 -0.188793 1 C s 3 0.153282 1 C px Vector 14 Occ=0.000000D+00 E= 8.551290D-01 MO Center= 1.6D-02, 7.6D-02, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.216053 3 H s 19 -1.102306 3 H s 6 -0.669637 1 C s 5 -0.555925 1 C pz 18 -0.402066 2 N pz 9 0.319724 1 C pz 15 0.292763 2 N s 17 -0.287798 2 N py 4 -0.197996 1 C py 14 0.153518 2 N pz Vector 15 Occ=0.000000D+00 E= 8.778065D-01 MO Center= -7.6D-04, -7.4D-02, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397312 1 C s 15 -0.870897 2 N s 5 0.821649 1 C pz 18 0.806891 2 N pz 17 0.787561 2 N py 9 -0.595015 1 C pz 19 -0.582515 3 H s 4 0.487477 1 C py 8 0.334198 1 C py 13 -0.172410 2 N py Vector 16 Occ=0.000000D+00 E= 1.127885D+00 MO Center= 7.8D-02, 3.6D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.184224 2 N px 12 -1.026345 2 N px 7 -0.476272 1 C px 17 -0.201715 2 N py 13 0.174823 2 N py Vector 17 Occ=0.000000D+00 E= 1.136502D+00 MO Center= 6.0D-02, 2.5D-01, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.230482 2 N pz 14 -0.991525 2 N pz 8 0.441408 1 C py 2 0.409153 1 C s 20 0.268975 3 H s 19 -0.262719 3 H s 15 -0.259442 2 N s 4 -0.166845 1 C py center of mass -------------- x = 0.01910830 y = -0.03895025 z = -0.13396743 moments of inertia (a.u.) ------------------ 38.248616553552 -2.672469478277 -2.746106703276 -2.672469478277 23.846059620085 -14.853441601124 -2.746106703276 -14.853441601124 15.363771937609 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.016357 -0.137057 -0.137057 0.257757 1 0 1 0 -0.049307 0.238689 0.238689 -0.526685 1 0 0 1 -0.860941 1.206578 1.206578 -3.274096 2 2 0 0 -8.627691 -4.436447 -4.436447 0.245202 2 1 1 0 -0.106800 -0.716418 -0.716418 1.326035 2 1 0 1 -0.159463 -0.749022 -0.749022 1.338582 2 0 2 0 -9.178282 -8.319843 -8.319843 7.461404 2 0 1 1 -0.893041 -4.194229 -4.194229 7.495418 2 0 0 2 -6.889400 -11.566400 -11.566400 16.243401 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.126945 -0.857696 -0.846893 -0.001804 -0.016992 0.117938 2 N 0.145657 0.659821 0.679697 -0.006356 -0.032879 -0.081720 3 H -0.000173 0.000742 -2.950614 0.008160 0.049871 -0.036217 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.847249 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 132.3 Time prior to 1st pass: 132.3 #quartets = 3.072D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615355 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8178009068 -1.17D+02 9.14D-03 2.90D-02 132.8 d= 0,ls=0.0,diis 2 -92.8235390573 -5.74D-03 1.29D-03 4.79D-04 132.9 d= 0,ls=0.0,diis 3 -92.8235738702 -3.48D-05 8.73D-04 5.25D-04 132.9 d= 0,ls=0.0,diis 4 -92.8236043756 -3.05D-05 4.07D-04 2.84D-04 133.0 d= 0,ls=0.0,diis 5 -92.8236355100 -3.11D-05 7.99D-05 3.69D-06 133.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8236360433 -5.33D-07 1.28D-05 6.52D-08 133.0 d= 0,ls=0.0,diis 7 -92.8236360570 -1.37D-08 1.94D-06 4.69D-10 133.1 Total DFT energy = -92.823636057022 One electron energy = -171.946129447132 Coulomb energy = 67.754870753951 Exchange-Corr. energy = -12.515448208380 Nuclear repulsion energy = 23.883070844539 Numeric. integr. density = 13.999999181177 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428980D+01 MO Center= 8.9D-02, 4.0D-01, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984799 2 N s Vector 2 Occ=2.000000D+00 E=-1.018156D+01 MO Center= -7.6D-02, -5.2D-01, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984704 1 C s Vector 3 Occ=2.000000D+00 E=-9.785303D-01 MO Center= 2.4D-02, 4.3D-02, -4.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.520553 2 N s 11 0.193648 2 N s 10 -0.192022 2 N s 4 0.184266 1 C py 2 0.175996 1 C s 13 -0.156075 2 N py 1 -0.154020 1 C s Vector 4 Occ=2.000000D+00 E=-5.222935D-01 MO Center= -2.3D-02, -1.8D-01, -8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.419968 1 C s 15 -0.419216 2 N s 5 -0.288124 1 C pz 19 0.248606 3 H s 20 0.212699 3 H s 9 -0.168821 1 C pz Vector 5 Occ=2.000000D+00 E=-4.018728D-01 MO Center= 6.1D-02, 2.5D-01, 9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.491362 2 N s 13 0.354443 2 N py 6 -0.351127 1 C s 17 0.303807 2 N py 5 -0.197185 1 C pz Vector 6 Occ=2.000000D+00 E=-3.770901D-01 MO Center= 1.8D-02, 8.5D-03, -1.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389954 2 N px 16 0.357295 2 N px 3 0.341529 1 C px 7 0.291384 1 C px Vector 7 Occ=2.000000D+00 E=-3.378003D-01 MO Center= -6.7D-03, -1.4D-01, 7.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -0.374002 2 N pz 6 -0.368130 1 C s 4 0.360250 1 C py 18 -0.349856 2 N pz 15 -0.240482 2 N s 8 0.208546 1 C py Vector 8 Occ=0.000000D+00 E=-9.157817D-02 MO Center= -6.0D-04, -6.5D-02, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.653040 3 H s 6 0.621977 1 C s 18 -0.349008 2 N pz 17 0.305284 2 N py 14 -0.277818 2 N pz 13 0.250534 2 N py 19 -0.241654 3 H s 4 -0.197344 1 C py 8 -0.198167 1 C py Vector 9 Occ=0.000000D+00 E= 3.735196D-02 MO Center= -1.4D-02, -1.7D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.681294 1 C px 16 -0.615131 2 N px 3 0.397204 1 C px 12 -0.386053 2 N px Vector 10 Occ=0.000000D+00 E= 1.148972D-01 MO Center= -1.7D-02, -1.5D-01, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.262662 3 H s 9 0.923819 1 C pz 6 -0.676637 1 C s 8 -0.440173 1 C py 5 0.401768 1 C pz 18 -0.401954 2 N pz 17 0.240388 2 N py 4 -0.190850 1 C py 14 -0.177705 2 N pz Vector 11 Occ=0.000000D+00 E= 3.572623D-01 MO Center= -1.0D-01, -6.6D-01, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.515424 2 N s 6 2.403643 1 C s 8 1.762200 1 C py 9 1.148943 1 C pz 17 0.888328 2 N py 18 0.626043 2 N pz 20 -0.398308 3 H s 7 0.316057 1 C px 16 0.159837 2 N px Vector 12 Occ=0.000000D+00 E= 6.982943D-01 MO Center= -8.4D-02, -5.6D-01, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.047434 1 C px 3 1.032822 1 C px 8 0.180388 1 C py 4 -0.177871 1 C py Vector 13 Occ=0.000000D+00 E= 7.450039D-01 MO Center= -1.2D-01, -8.0D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.039179 1 C pz 8 -0.812405 1 C py 4 0.807910 1 C py 20 0.772525 3 H s 5 -0.637936 1 C pz 17 0.227970 2 N py 2 -0.188797 1 C s 19 -0.186723 3 H s Vector 14 Occ=0.000000D+00 E= 8.399237D-01 MO Center= -8.8D-04, -4.6D-02, -9.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.094188 3 H s 6 1.059471 1 C s 19 0.853782 3 H s 5 0.619768 1 C pz 17 0.583196 2 N py 4 0.576839 1 C py 15 -0.480232 2 N s 18 0.449203 2 N pz 9 -0.392881 1 C pz Vector 15 Occ=0.000000D+00 E= 8.907319D-01 MO Center= 1.8D-02, 4.8D-02, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.167621 1 C s 15 -0.984419 2 N s 19 -0.902413 3 H s 17 0.860224 2 N py 18 0.682630 2 N pz 5 0.601706 1 C pz 8 0.493706 1 C py 4 0.400596 1 C py 20 0.382711 3 H s 9 -0.378414 1 C pz Vector 16 Occ=0.000000D+00 E= 1.118809D+00 MO Center= 7.6D-02, 3.2D-01, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.189060 2 N pz 14 -0.983308 2 N pz 8 0.417853 1 C py 13 0.285172 2 N py 17 -0.285264 2 N py 9 -0.255895 1 C pz 2 0.235822 1 C s 15 -0.184965 2 N s 19 -0.169455 3 H s 20 0.152425 3 H s Vector 17 Occ=0.000000D+00 E= 1.124533D+00 MO Center= 9.0D-02, 4.1D-01, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187175 2 N px 12 -1.024968 2 N px 7 -0.485781 1 C px 17 -0.204453 2 N py 13 0.176518 2 N py center of mass -------------- x = 0.02286722 y = -0.04102046 z = -0.17810470 moments of inertia (a.u.) ------------------ 37.622198550446 -3.509475113828 -2.591440749515 -3.509475113828 18.759906465369 -13.895649938834 -2.591440749515 -13.895649938834 20.127803612251 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.014313 -0.161377 -0.161377 0.308441 1 0 1 0 -0.031982 0.261396 0.261396 -0.554775 1 0 0 1 -0.804933 1.532526 1.532526 -3.869985 2 2 0 0 -8.709028 -4.516212 -4.516212 0.323397 2 1 1 0 -0.166271 -0.954072 -0.954072 1.741873 2 1 0 1 -0.170019 -0.705498 -0.705498 1.240978 2 0 2 0 -9.576148 -9.672757 -9.672757 9.769366 2 0 1 1 -0.967196 -4.005977 -4.005977 7.044758 2 0 0 2 -6.647477 -10.229219 -10.229219 13.810962 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.144672 -0.977940 -0.743189 0.003857 0.013918 0.133428 2 N 0.168106 0.758868 0.505698 -0.012338 -0.066033 -0.088288 3 H -0.000268 0.000784 -2.950740 0.008481 0.052115 -0.045140 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.823636 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 133.2 Time prior to 1st pass: 133.2 #quartets = 3.072D+03 #integrals = 2.278D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302887 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615243 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7935252028 -1.17D+02 1.05D-02 3.55D-02 133.6 d= 0,ls=0.0,diis 2 -92.8007396626 -7.21D-03 1.44D-03 5.62D-04 133.6 d= 0,ls=0.0,diis 3 -92.8008087188 -6.91D-05 8.98D-04 3.91D-04 133.6 d= 0,ls=0.0,diis 4 -92.8008223303 -1.36D-05 4.53D-04 3.14D-04 133.7 d= 0,ls=0.0,diis 5 -92.8008566716 -3.43D-05 1.02D-04 7.31D-06 133.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8008576887 -1.02D-06 1.73D-05 1.05D-07 133.7 d= 0,ls=0.0,diis 7 -92.8008577123 -2.35D-08 2.94D-06 1.06D-09 133.8 Total DFT energy = -92.800857712276 One electron energy = -171.689441438077 Coulomb energy = 67.610071234666 Exchange-Corr. energy = -12.497424797520 Nuclear repulsion energy = 23.775937288655 Numeric. integr. density = 14.000000031030 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429532D+01 MO Center= 9.6D-02, 4.4D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984783 2 N s Vector 2 Occ=2.000000D+00 E=-1.018392D+01 MO Center= -8.6D-02, -5.8D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984704 1 C s Vector 3 Occ=2.000000D+00 E=-9.872025D-01 MO Center= 2.5D-02, 4.1D-02, -7.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525189 2 N s 4 0.201075 1 C py 10 -0.192337 2 N s 11 0.192755 2 N s 2 0.174051 1 C s 13 -0.173114 2 N py 1 -0.152037 1 C s Vector 4 Occ=2.000000D+00 E=-5.025819D-01 MO Center= -1.7D-02, -1.6D-01, -6.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.430917 2 N s 6 -0.383203 1 C s 5 0.279407 1 C pz 19 -0.235898 3 H s 20 -0.235100 3 H s 9 0.177453 1 C pz 14 0.173510 2 N pz Vector 5 Occ=2.000000D+00 E=-4.112358D-01 MO Center= 6.9D-02, 2.9D-01, 3.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531375 2 N s 6 -0.394950 1 C s 13 0.348978 2 N py 17 0.286656 2 N py 5 -0.179100 1 C pz 2 -0.152562 1 C s Vector 6 Occ=2.000000D+00 E=-3.801512D-01 MO Center= 2.1D-02, 1.8D-02, -2.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.394535 2 N px 16 0.366094 2 N px 3 0.336107 1 C px 7 0.282176 1 C px Vector 7 Occ=2.000000D+00 E=-3.318518D-01 MO Center= -2.6D-02, -2.5D-01, -1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.479148 1 C s 4 -0.376885 1 C py 14 0.320945 2 N pz 18 0.317424 2 N pz 13 0.204590 2 N py 8 -0.190719 1 C py 17 0.177515 2 N py 15 0.160421 2 N s Vector 8 Occ=0.000000D+00 E=-1.024055D-01 MO Center= 8.3D-03, -8.5D-03, -7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.700733 3 H s 6 -0.554249 1 C s 18 0.391442 2 N pz 14 0.315968 2 N pz 19 0.261259 3 H s 17 -0.230124 2 N py 13 -0.191996 2 N py 4 0.157263 1 C py 8 0.151567 1 C py Vector 9 Occ=0.000000D+00 E= 3.767099D-02 MO Center= -1.9D-02, -2.0D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.680389 1 C px 16 -0.606382 2 N px 3 0.404495 1 C px 12 -0.382809 2 N px Vector 10 Occ=0.000000D+00 E= 8.054660D-02 MO Center= -2.9D-02, -2.3D-01, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.968099 3 H s 9 0.880989 1 C pz 6 -0.459311 1 C s 18 -0.435420 2 N pz 5 0.428897 1 C pz 8 -0.338297 1 C py 14 -0.212529 2 N pz 17 0.174137 2 N py 4 -0.161717 1 C py Vector 11 Occ=0.000000D+00 E= 3.700812D-01 MO Center= -1.1D-01, -7.3D-01, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.517195 2 N s 6 2.448690 1 C s 8 1.965386 1 C py 17 0.993367 2 N py 9 0.822349 1 C pz 20 -0.531757 3 H s 18 0.461860 2 N pz 7 0.351079 1 C px 16 0.177997 2 N px Vector 12 Occ=0.000000D+00 E= 6.999976D-01 MO Center= -9.3D-02, -6.2D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.046305 1 C px 3 1.031005 1 C px 8 0.181684 1 C py 4 -0.179027 1 C py Vector 13 Occ=0.000000D+00 E= 7.393597D-01 MO Center= -1.0D-01, -6.8D-01, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.106123 1 C pz 20 0.960215 3 H s 5 -0.777023 1 C pz 8 -0.620039 1 C py 4 0.613035 1 C py 19 -0.398723 3 H s 17 0.185092 2 N py Vector 14 Occ=0.000000D+00 E= 8.399914D-01 MO Center= -2.7D-02, -2.2D-01, -5.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.239123 1 C s 4 0.863291 1 C py 17 0.814737 2 N py 20 -0.810677 3 H s 15 -0.631005 2 N s 19 0.601397 3 H s 5 0.493008 1 C pz 18 0.388621 2 N pz 9 -0.278737 1 C pz 8 -0.208838 1 C py Vector 15 Occ=0.000000D+00 E= 8.801574D-01 MO Center= 5.9D-03, -1.3D-02, -8.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.022383 3 H s 15 0.969348 2 N s 6 -0.852459 1 C s 17 -0.795338 2 N py 20 -0.637789 3 H s 8 -0.618661 1 C py 18 -0.583511 2 N pz 5 -0.539435 1 C pz 9 0.393217 1 C pz 4 -0.231363 1 C py Vector 16 Occ=0.000000D+00 E= 1.105012D+00 MO Center= 9.5D-02, 4.3D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.095508 2 N pz 14 -0.966223 2 N pz 17 -0.483569 2 N py 9 -0.391924 1 C pz 13 0.386734 2 N py 8 0.285174 1 C py Vector 17 Occ=0.000000D+00 E= 1.119815D+00 MO Center= 9.7D-02, 4.4D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187942 2 N px 12 -1.023440 2 N px 7 -0.491985 1 C px 17 -0.206276 2 N py 13 0.177711 2 N py center of mass -------------- x = 0.02244243 y = -0.05645448 z = -0.20293307 moments of inertia (a.u.) ------------------ 37.425407912568 -4.266430250392 -2.162968627888 -4.266430250392 14.412753595555 -11.519757694746 -2.162968627888 -11.519757694746 24.545894094407 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009222 -0.155936 -0.155936 0.302650 1 0 1 0 -0.000692 0.381275 0.381275 -0.763242 1 0 0 1 -0.763896 1.720534 1.720534 -4.204964 2 2 0 0 -8.806977 -4.598519 -4.598519 0.390061 2 1 1 0 -0.230523 -1.173198 -1.173198 2.115873 2 1 0 1 -0.157312 -0.588841 -0.588841 1.020371 2 0 2 0 -10.029225 -10.980429 -10.980429 11.931632 2 0 1 1 -0.916800 -3.414795 -3.414795 5.912789 2 0 0 2 -6.384350 -9.041148 -9.041148 11.697946 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.162090 -1.091623 -0.604091 0.009326 0.045256 0.123148 2 N 0.182217 0.826507 0.338593 -0.016697 -0.091223 -0.071840 3 H -0.000334 0.000946 -2.950572 0.007371 0.045968 -0.051309 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.800858 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 133.9 Time prior to 1st pass: 133.9 #quartets = 3.073D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302867 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615142 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7769635113 -1.16D+02 1.15D-02 3.87D-02 134.1 d= 0,ls=0.0,diis 2 -92.7853064429 -8.34D-03 1.51D-03 6.25D-04 134.1 d= 0,ls=0.0,diis 3 -92.7854045697 -9.81D-05 8.70D-04 2.74D-04 134.2 d= 0,ls=0.0,diis 4 -92.7854136948 -9.13D-06 4.52D-04 2.48D-04 134.2 d= 0,ls=0.0,diis 5 -92.7854405603 -2.69D-05 1.20D-04 1.43D-05 134.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7854424159 -1.86D-06 2.15D-05 1.37D-07 134.3 d= 0,ls=0.0,diis 7 -92.7854424490 -3.31D-08 4.16D-06 2.10D-09 134.3 Total DFT energy = -92.785442449046 One electron energy = -171.040697558445 Coulomb energy = 67.262560881292 Exchange-Corr. energy = -12.471708076544 Nuclear repulsion energy = 23.464402304651 Numeric. integr. density = 14.000000240559 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430388D+01 MO Center= 1.0D-01, 4.6D-01, 9.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984729 2 N s Vector 2 Occ=2.000000D+00 E=-1.018826D+01 MO Center= -9.5D-02, -6.3D-01, -2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984702 1 C s Vector 3 Occ=2.000000D+00 E=-9.902876D-01 MO Center= 2.3D-02, 3.5D-02, -9.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.534396 2 N s 4 0.208693 1 C py 10 -0.192498 2 N s 11 0.191548 2 N s 13 -0.183399 2 N py 2 0.170708 1 C s Vector 4 Occ=2.000000D+00 E=-4.856110D-01 MO Center= -9.1D-03, -1.2D-01, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.415149 2 N s 6 -0.326901 1 C s 5 0.268234 1 C pz 20 -0.257635 3 H s 19 -0.226106 3 H s 14 0.216929 2 N pz 9 0.184424 1 C pz 18 0.179021 2 N pz Vector 5 Occ=2.000000D+00 E=-4.235269D-01 MO Center= 7.4D-02, 3.2D-01, -4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.571868 2 N s 6 -0.438207 1 C s 13 0.338078 2 N py 17 0.261969 2 N py 2 -0.162695 1 C s Vector 6 Occ=2.000000D+00 E=-3.802013D-01 MO Center= 2.3D-02, 2.7D-02, -3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.398902 2 N px 16 0.377323 2 N px 3 0.328553 1 C px 7 0.275249 1 C px Vector 7 Occ=2.000000D+00 E=-3.250016D-01 MO Center= -5.0D-02, -3.9D-01, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573699 1 C s 4 -0.387361 1 C py 18 0.263765 2 N pz 13 0.253287 2 N py 14 0.251961 2 N pz 17 0.237275 2 N py 8 -0.177372 1 C py Vector 8 Occ=0.000000D+00 E=-1.095747D-01 MO Center= 1.5D-02, 4.2D-02, -8.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.753720 3 H s 6 -0.463810 1 C s 18 0.416021 2 N pz 14 0.335391 2 N pz 19 0.279325 3 H s 17 -0.154962 2 N py Vector 9 Occ=0.000000D+00 E= 3.258637D-02 MO Center= -2.6D-02, -2.4D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.670631 1 C px 16 -0.589666 2 N px 3 0.414084 1 C px 12 -0.378953 2 N px Vector 10 Occ=0.000000D+00 E= 4.610572D-02 MO Center= -4.0D-02, -3.1D-01, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.823594 1 C pz 20 0.684545 3 H s 18 -0.464039 2 N pz 5 0.450239 1 C pz 6 -0.293044 1 C s 14 -0.253040 2 N pz 8 -0.241798 1 C py Vector 11 Occ=0.000000D+00 E= 3.812091D-01 MO Center= -1.2D-01, -7.7D-01, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.460595 2 N s 6 2.391327 1 C s 8 2.075339 1 C py 17 1.081943 2 N py 20 -0.547282 3 H s 9 0.508641 1 C pz 7 0.369318 1 C px 18 0.273517 2 N pz 16 0.192638 2 N px 13 0.171958 2 N py Vector 12 Occ=0.000000D+00 E= 7.030155D-01 MO Center= -1.0D-01, -6.8D-01, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.047197 1 C px 3 1.029571 1 C px 8 0.183270 1 C py 4 -0.180185 1 C py Vector 13 Occ=0.000000D+00 E= 7.294997D-01 MO Center= -8.3D-02, -5.6D-01, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091784 1 C pz 20 1.041506 3 H s 5 -0.809220 1 C pz 19 -0.531041 3 H s 4 0.468834 1 C py 8 -0.436424 1 C py 17 0.208904 2 N py 15 -0.152274 2 N s Vector 14 Occ=0.000000D+00 E= 8.295454D-01 MO Center= -2.2D-02, -2.2D-01, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.260905 1 C s 17 1.072423 2 N py 15 -0.962785 2 N s 4 0.891636 1 C py 5 0.639346 1 C pz 9 -0.503744 1 C pz 18 0.463172 2 N pz 19 -0.218877 3 H s 16 0.193252 2 N px 3 0.163728 1 C px Vector 15 Occ=0.000000D+00 E= 8.674524D-01 MO Center= -5.5D-02, -3.4D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094019 3 H s 20 -0.959524 3 H s 8 -0.616457 1 C py 4 0.469970 1 C py 15 0.320741 2 N s 9 0.294977 1 C pz 18 -0.279009 2 N pz 2 -0.267297 1 C s 5 -0.258804 1 C pz 6 0.254434 1 C s Vector 16 Occ=0.000000D+00 E= 1.094634D+00 MO Center= 9.7D-02, 4.4D-01, 4.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.004783 2 N pz 14 0.924993 2 N pz 17 0.570981 2 N py 2 0.446326 1 C s 9 0.407918 1 C pz 13 -0.380319 2 N py 6 -0.243077 1 C s Vector 17 Occ=0.000000D+00 E= 1.112702D+00 MO Center= 1.0D-01, 4.6D-01, 9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.182990 2 N px 12 -1.021807 2 N px 7 -0.488250 1 C px 17 -0.207028 2 N py 13 0.178820 2 N py center of mass -------------- x = 0.01834614 y = -0.07964076 z = -0.21851973 moments of inertia (a.u.) ------------------ 38.011672979400 -4.945577682666 -1.538182652810 -4.945577682666 11.191811228744 -8.081244664668 -1.538182652810 -8.081244664668 28.587885551818 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.002715 -0.125003 -0.125003 0.247290 1 0 1 0 0.035322 0.555890 0.555890 -1.076458 1 0 0 1 -0.740181 1.837493 1.837493 -4.415167 2 2 0 0 -8.920490 -4.683493 -4.683493 0.446496 2 1 1 0 -0.292548 -1.372675 -1.372675 2.452802 2 1 0 1 -0.119433 -0.417447 -0.417447 0.715462 2 0 2 0 -10.496818 -12.216624 -12.216624 13.936429 2 0 1 1 -0.721884 -2.497968 -2.497968 4.274053 2 0 0 2 -6.143201 -8.130270 -8.130270 10.117340 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.180063 -1.197637 -0.447201 0.009998 0.051194 0.086395 2 N 0.189722 0.872633 0.174073 -0.014847 -0.082723 -0.030716 3 H -0.000386 0.000938 -2.950474 0.004849 0.031529 -0.055679 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 9 energy= -92.785442 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 134.5 Time prior to 1st pass: 134.5 #quartets = 3.073D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615081 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7683912162 -1.16D+02 1.21D-02 4.01D-02 134.8 d= 0,ls=0.0,diis 2 -92.7773989980 -9.01D-03 1.55D-03 6.86D-04 135.1 d= 0,ls=0.0,diis 3 -92.7775133955 -1.14D-04 8.39D-04 2.33D-04 135.3 d= 0,ls=0.0,diis 4 -92.7775334007 -2.00D-05 4.08D-04 1.31D-04 135.4 d= 0,ls=0.0,diis 5 -92.7775468722 -1.35D-05 1.33D-04 2.48D-05 135.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7775497853 -2.91D-06 2.34D-05 1.59D-07 135.5 d= 0,ls=0.0,diis 7 -92.7775498235 -3.82D-08 5.07D-06 2.99D-09 135.6 Total DFT energy = -92.777549823519 One electron energy = -170.642058934586 Coulomb energy = 67.050202348426 Exchange-Corr. energy = -12.458864407187 Nuclear repulsion energy = 23.273171169829 Numeric. integr. density = 13.999999823910 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430909D+01 MO Center= 1.0D-01, 4.7D-01, 1.1D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984690 2 N s Vector 2 Occ=2.000000D+00 E=-1.019067D+01 MO Center= -1.0D-01, -6.8D-01, -1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984673 1 C s Vector 3 Occ=2.000000D+00 E=-9.929794D-01 MO Center= 2.1D-02, 2.3D-02, -1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543895 2 N s 4 0.210900 1 C py 10 -0.193004 2 N s 11 0.190369 2 N s 13 -0.189433 2 N py 2 0.167897 1 C s Vector 4 Occ=2.000000D+00 E=-4.728615D-01 MO Center= -3.1D-04, -6.7D-02, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.291952 3 H s 15 0.289444 2 N s 5 0.265864 1 C pz 14 0.267036 2 N pz 18 0.240299 2 N pz 19 -0.227129 3 H s 6 -0.192722 1 C s 9 0.188318 1 C pz Vector 5 Occ=2.000000D+00 E=-4.357370D-01 MO Center= 7.6D-02, 3.3D-01, -8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.650879 2 N s 6 -0.504145 1 C s 13 0.321331 2 N py 17 0.232700 2 N py 2 -0.177195 1 C s Vector 6 Occ=2.000000D+00 E=-3.803257D-01 MO Center= 2.3D-02, 2.8D-02, -5.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.402109 2 N px 16 0.386274 2 N px 3 0.322802 1 C px 7 0.269082 1 C px Vector 7 Occ=2.000000D+00 E=-3.189705D-01 MO Center= -7.2D-02, -5.1D-01, -3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.641684 1 C s 4 -0.391288 1 C py 13 0.286977 2 N py 17 0.281598 2 N py 18 0.192910 2 N pz 14 0.174464 2 N pz 8 -0.167306 1 C py Vector 8 Occ=0.000000D+00 E=-1.100968D-01 MO Center= 1.5D-02, 5.0D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.816044 3 H s 18 0.407569 2 N pz 6 -0.367460 1 C s 14 0.323836 2 N pz 19 0.294877 3 H s 15 -0.184735 2 N s 9 0.170037 1 C pz Vector 9 Occ=0.000000D+00 E= 2.179766D-02 MO Center= -4.5D-02, -3.5D-01, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.770303 1 C pz 18 -0.508820 2 N pz 5 0.455343 1 C pz 20 0.397298 3 H s 14 -0.301854 2 N pz 6 -0.168270 1 C s 8 -0.151017 1 C py Vector 10 Occ=0.000000D+00 E= 2.966881D-02 MO Center= -3.2D-02, -2.8D-01, -9.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664102 1 C px 16 -0.577863 2 N px 3 0.421660 1 C px 12 -0.375203 2 N px Vector 11 Occ=0.000000D+00 E= 3.901035D-01 MO Center= -1.2D-01, -7.9D-01, -1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.416714 2 N s 6 2.322798 1 C s 8 2.125752 1 C py 17 1.133782 2 N py 20 -0.491535 3 H s 7 0.376940 1 C px 9 0.209220 1 C pz 16 0.200584 2 N px 13 0.189687 2 N py Vector 12 Occ=0.000000D+00 E= 7.059083D-01 MO Center= -1.1D-01, -7.2D-01, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.047554 1 C px 3 1.028098 1 C px 8 0.184517 1 C py 4 -0.181091 1 C py Vector 13 Occ=0.000000D+00 E= 7.214179D-01 MO Center= -6.6D-02, -4.5D-01, -4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.076041 3 H s 9 1.016128 1 C pz 5 -0.780021 1 C pz 19 -0.618822 3 H s 4 0.412780 1 C py 8 -0.316699 1 C py 17 0.291277 2 N py 15 -0.228779 2 N s Vector 14 Occ=0.000000D+00 E= 7.970776D-01 MO Center= -4.7D-02, -3.5D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.895781 2 N py 6 0.889223 1 C s 15 -0.838722 2 N s 4 0.715642 1 C py 5 0.695256 1 C pz 9 -0.698629 1 C pz 19 -0.506970 3 H s 18 0.354495 2 N pz 20 0.263045 3 H s 16 0.162040 2 N px Vector 15 Occ=0.000000D+00 E= 8.760984D-01 MO Center= -6.9D-02, -4.5D-01, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.907688 3 H s 20 -0.900236 3 H s 4 0.771886 1 C py 6 0.687201 1 C s 8 -0.487947 1 C py 17 0.368518 2 N py 18 -0.258601 2 N pz 2 -0.217274 1 C s 9 0.206668 1 C pz 5 -0.167922 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091510D+00 MO Center= 7.5D-02, 3.3D-01, -9.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.911180 2 N pz 14 0.837988 2 N pz 2 0.760922 1 C s 17 0.605305 2 N py 6 -0.403408 1 C s 9 0.358125 1 C pz 13 -0.353753 2 N py Vector 17 Occ=0.000000D+00 E= 1.107468D+00 MO Center= 1.0D-01, 4.7D-01, 1.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.179402 2 N px 12 -1.020810 2 N px 7 -0.486899 1 C px 17 -0.207733 2 N py 13 0.179797 2 N py center of mass -------------- x = 0.01294893 y = -0.10892943 z = -0.23148953 moments of inertia (a.u.) ------------------ 38.422480415495 -5.359161616240 -0.727885936219 -5.359161616240 9.192927328087 -3.570667156321 -0.727885936219 -3.570667156321 31.134953444947 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000820 -0.086805 -0.086805 0.174431 1 0 1 0 0.055474 0.763707 0.763707 -1.471940 1 0 0 1 -0.745012 1.922559 1.922559 -4.590129 2 2 0 0 -8.993683 -4.736121 -4.736121 0.478559 2 1 1 0 -0.342547 -1.501409 -1.501409 2.660272 2 1 0 1 -0.058345 -0.191135 -0.191135 0.323925 2 0 2 0 -10.861880 -13.056029 -13.056029 15.250178 2 0 1 1 -0.389283 -1.256761 -1.256761 2.124240 2 0 0 2 -5.915187 -7.538991 -7.538991 9.162794 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.193287 -1.276767 -0.275897 0.011893 0.064078 0.050507 2 N 0.190638 0.883934 0.002265 -0.013442 -0.076976 0.009769 3 H -0.000318 0.001123 -2.950600 0.001548 0.012898 -0.060277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 10 energy= -92.777550 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 135.8 Time prior to 1st pass: 135.8 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302773 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614636 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7700487821 -1.16D+02 1.22D-02 3.93D-02 136.5 d= 0,ls=0.0,diis 2 -92.7791376107 -9.09D-03 1.52D-03 7.15D-04 136.5 d= 0,ls=0.0,diis 3 -92.7792523429 -1.15D-04 8.90D-04 2.68D-04 136.7 d= 0,ls=0.0,diis 4 -92.7792793771 -2.70D-05 3.94D-04 1.27D-04 136.7 d= 0,ls=0.0,diis 5 -92.7792922841 -1.29D-05 1.28D-04 2.23D-05 136.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7792949417 -2.66D-06 2.28D-05 1.63D-07 136.9 d= 0,ls=0.0,diis 7 -92.7792949786 -3.69D-08 5.15D-06 2.92D-09 136.9 Total DFT energy = -92.779294978622 One electron energy = -170.337331515251 Coulomb energy = 66.893978730309 Exchange-Corr. energy = -12.452760229220 Nuclear repulsion energy = 23.116818035540 Numeric. integr. density = 14.000001660215 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431109D+01 MO Center= 9.9D-02, 4.6D-01, -9.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984679 2 N s Vector 2 Occ=2.000000D+00 E=-1.019287D+01 MO Center= -1.1D-01, -7.0D-01, -5.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984642 1 C s Vector 3 Occ=2.000000D+00 E=-9.919049D-01 MO Center= 1.9D-02, 6.9D-03, -1.4D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.553729 2 N s 4 0.207095 1 C py 10 -0.193681 2 N s 13 -0.190271 2 N py 11 0.189134 2 N s 2 0.165364 1 C s Vector 4 Occ=2.000000D+00 E=-4.720526D-01 MO Center= 2.5D-02, 7.3D-02, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.314235 3 H s 14 0.303805 2 N pz 18 0.282823 2 N pz 5 0.224507 1 C pz 19 -0.222446 3 H s 9 0.150342 1 C pz Vector 5 Occ=2.000000D+00 E=-4.391800D-01 MO Center= 5.5D-02, 2.1D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.700672 2 N s 6 -0.523478 1 C s 13 0.276419 2 N py 17 0.198159 2 N py 2 -0.167055 1 C s 10 -0.155328 2 N s Vector 6 Occ=2.000000D+00 E=-3.787403D-01 MO Center= 2.2D-02, 2.1D-02, -7.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.403560 2 N px 16 0.393545 2 N px 3 0.318514 1 C px 7 0.265193 1 C px Vector 7 Occ=2.000000D+00 E=-3.143985D-01 MO Center= -8.6D-02, -5.9D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680516 1 C s 4 -0.386511 1 C py 17 0.307280 2 N py 13 0.304653 2 N py 8 -0.160331 1 C py Vector 8 Occ=0.000000D+00 E=-1.049163D-01 MO Center= 2.6D-03, -1.2D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.860209 3 H s 18 0.360128 2 N pz 19 0.301703 3 H s 14 0.277348 2 N pz 6 -0.271706 1 C s 15 -0.272519 2 N s 9 0.253785 1 C pz 5 0.211072 1 C pz Vector 9 Occ=0.000000D+00 E= 9.536254D-03 MO Center= -4.1D-02, -3.4D-01, -1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.708868 1 C pz 18 -0.564293 2 N pz 5 0.432514 1 C pz 14 -0.351163 2 N pz Vector 10 Occ=0.000000D+00 E= 2.676464D-02 MO Center= -3.7D-02, -3.1D-01, -6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.657456 1 C px 16 -0.568701 2 N px 3 0.427551 1 C px 12 -0.371557 2 N px Vector 11 Occ=0.000000D+00 E= 3.946422D-01 MO Center= -1.2D-01, -7.9D-01, -1.2D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.363602 2 N s 6 2.240680 1 C s 8 2.109462 1 C py 17 1.148133 2 N py 20 -0.399493 3 H s 7 0.372935 1 C px 16 0.201973 2 N px 13 0.197434 2 N py Vector 12 Occ=0.000000D+00 E= 7.088069D-01 MO Center= -1.1D-01, -7.5D-01, -5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.048420 1 C px 3 1.026925 1 C px 8 0.185889 1 C py 4 -0.182080 1 C py Vector 13 Occ=0.000000D+00 E= 7.174736D-01 MO Center= -5.1D-02, -3.6D-01, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.097699 3 H s 9 0.896864 1 C pz 5 -0.716468 1 C pz 19 -0.691465 3 H s 4 0.423363 1 C py 17 0.381589 2 N py 15 -0.285071 2 N s 8 -0.279896 1 C py Vector 14 Occ=0.000000D+00 E= 7.667648D-01 MO Center= -7.9D-02, -5.3D-01, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.837599 1 C pz 5 -0.747270 1 C pz 17 -0.675338 2 N py 4 -0.653386 1 C py 15 0.607808 2 N s 6 -0.596211 1 C s 19 0.488345 3 H s 20 -0.281810 3 H s 18 -0.232461 2 N pz Vector 15 Occ=0.000000D+00 E= 8.829241D-01 MO Center= -6.1D-02, -4.1D-01, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.869804 3 H s 4 0.831029 1 C py 19 0.821183 3 H s 6 0.745021 1 C s 17 0.447227 2 N py 8 -0.391382 1 C py 18 -0.376081 2 N pz 14 0.228155 2 N pz 5 -0.205587 1 C pz 13 0.197510 2 N py Vector 16 Occ=0.000000D+00 E= 1.092839D+00 MO Center= 3.9D-02, 1.2D-01, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.017529 1 C s 18 -0.809545 2 N pz 14 0.719531 2 N pz 17 0.598250 2 N py 6 -0.571729 1 C s 13 -0.323728 2 N py 9 0.268679 1 C pz Vector 17 Occ=0.000000D+00 E= 1.103738D+00 MO Center= 9.9D-02, 4.6D-01, -9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.174639 2 N px 12 -1.020613 2 N px 7 -0.482874 1 C px 17 -0.208261 2 N py 13 0.180948 2 N py center of mass -------------- x = 0.00806507 y = -0.14331544 z = -0.24245596 moments of inertia (a.u.) ------------------ 38.925234827103 -5.515463861684 0.160653387992 -5.515463861684 8.689268655802 1.455390057798 0.160653387992 1.455390057798 32.187686678953 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000718 -0.054554 -0.054554 0.108390 1 0 1 0 0.050859 0.993548 0.993548 -1.936237 1 0 0 1 -0.770423 1.983793 1.983793 -4.738009 2 2 0 0 -9.030627 -4.759691 -4.759691 0.488755 2 1 1 0 -0.368547 -1.555209 -1.555209 2.741872 2 1 0 1 0.017156 0.061560 0.061560 -0.105965 2 0 2 0 -11.056612 -13.469385 -13.469385 15.882158 2 0 1 1 0.027645 0.143844 0.143844 -0.260043 2 0 0 2 -5.765563 -7.367666 -7.367666 8.969768 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.200863 -1.332004 -0.097835 0.011609 0.064306 0.016413 2 N 0.187723 0.864931 -0.171474 -0.009777 -0.058638 0.049062 3 H -0.000493 0.001270 -2.950680 -0.001832 -0.005669 -0.065475 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.13 | ---------------------------------------- string: finished bead 11 energy= -92.779295 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 137.1 Time prior to 1st pass: 137.1 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302734 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614423 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7809163953 -1.16D+02 1.20D-02 3.66D-02 137.7 d= 0,ls=0.0,diis 2 -92.7895756294 -8.66D-03 1.56D-03 7.90D-04 137.9 d= 0,ls=0.0,diis 3 -92.7896963339 -1.21D-04 7.65D-04 2.71D-04 138.0 d= 0,ls=0.0,diis 4 -92.7897384709 -4.21D-05 2.09D-04 1.82D-05 138.1 d= 0,ls=0.0,diis 5 -92.7897420269 -3.56D-06 4.05D-05 4.01D-07 138.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7897420619 -3.50D-08 1.85D-05 4.32D-07 138.3 d= 0,ls=0.0,diis 7 -92.7897421078 -4.59D-08 9.45D-06 1.21D-08 138.3 Total DFT energy = -92.789742107803 One electron energy = -169.927503119598 Coulomb energy = 66.689818832342 Exchange-Corr. energy = -12.445615672016 Nuclear repulsion energy = 22.893557851469 Numeric. integr. density = 14.000000885954 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431119D+01 MO Center= 9.5D-02, 4.4D-01, -1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984688 2 N s Vector 2 Occ=2.000000D+00 E=-1.019666D+01 MO Center= -1.1D-01, -7.2D-01, 4.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984627 1 C s Vector 3 Occ=2.000000D+00 E=-9.841445D-01 MO Center= 1.5D-02, -9.7D-03, -1.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564532 2 N s 4 0.196547 1 C py 10 -0.194530 2 N s 11 0.187947 2 N s 13 -0.184888 2 N py 2 0.162557 1 C s 17 -0.151842 2 N py Vector 4 Occ=2.000000D+00 E=-4.867094D-01 MO Center= 4.3D-02, 1.7D-01, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.302205 2 N pz 20 -0.286930 3 H s 6 0.278311 1 C s 15 -0.275429 2 N s 18 0.271794 2 N pz 19 -0.206436 3 H s 13 -0.173551 2 N py Vector 5 Occ=2.000000D+00 E=-4.298159D-01 MO Center= 3.4D-02, 1.0D-01, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.623402 2 N s 6 -0.451569 1 C s 13 0.242126 2 N py 17 0.190548 2 N py 5 0.150080 1 C pz Vector 6 Occ=2.000000D+00 E=-3.741108D-01 MO Center= 2.0D-02, 9.6D-03, -9.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.403575 2 N px 16 0.400647 2 N px 3 0.314564 1 C px 7 0.264132 1 C px Vector 7 Occ=2.000000D+00 E=-3.117376D-01 MO Center= -9.1D-02, -6.3D-01, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692775 1 C s 4 -0.369800 1 C py 17 0.319140 2 N py 13 0.310234 2 N py 8 -0.152683 1 C py Vector 8 Occ=0.000000D+00 E=-9.683485D-02 MO Center= -1.9D-02, -1.4D-01, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.850078 3 H s 15 -0.352529 2 N s 9 0.350165 1 C pz 19 0.293572 3 H s 5 0.289231 1 C pz 18 0.275987 2 N pz 14 0.200828 2 N pz 6 -0.190102 1 C s Vector 9 Occ=0.000000D+00 E= 9.377289D-03 MO Center= -2.9D-02, -2.6D-01, -1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.623938 1 C pz 18 -0.616423 2 N pz 14 -0.387883 2 N pz 5 0.375042 1 C pz 20 -0.245258 3 H s 15 0.171768 2 N s 17 -0.168679 2 N py Vector 10 Occ=0.000000D+00 E= 2.132218D-02 MO Center= -4.1D-02, -3.3D-01, -3.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.647765 1 C px 16 -0.558603 2 N px 3 0.432667 1 C px 12 -0.367597 2 N px Vector 11 Occ=0.000000D+00 E= 3.930099D-01 MO Center= -1.2D-01, -7.6D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.270986 2 N s 6 2.128245 1 C s 8 2.014344 1 C py 17 1.124196 2 N py 9 -0.367693 1 C pz 7 0.354378 1 C px 18 -0.318055 2 N pz 20 -0.301872 3 H s 13 0.199067 2 N py 16 0.196375 2 N px Vector 12 Occ=0.000000D+00 E= 7.119053D-01 MO Center= -1.2D-01, -7.7D-01, 5.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.050408 1 C px 3 1.026469 1 C px 8 0.187184 1 C py 4 -0.182920 1 C py Vector 13 Occ=0.000000D+00 E= 7.197987D-01 MO Center= -4.4D-02, -3.1D-01, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.082175 3 H s 9 0.771088 1 C pz 19 -0.734643 3 H s 5 -0.644549 1 C pz 4 0.485195 1 C py 17 0.427917 2 N py 8 -0.335341 1 C py 15 -0.275205 2 N s Vector 14 Occ=0.000000D+00 E= 7.453345D-01 MO Center= -1.0D-01, -6.8D-01, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.913488 1 C pz 5 -0.794851 1 C pz 4 -0.634462 1 C py 17 -0.444295 2 N py 19 0.386827 3 H s 15 0.351824 2 N s 6 -0.344549 1 C s 8 0.270493 1 C py 20 -0.196325 3 H s Vector 15 Occ=0.000000D+00 E= 8.788314D-01 MO Center= -4.8D-02, -3.3D-01, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.880874 3 H s 4 0.807892 1 C py 19 0.798966 3 H s 6 0.641840 1 C s 18 -0.476946 2 N pz 17 0.382397 2 N py 8 -0.339044 1 C py 13 0.268886 2 N py 5 -0.263420 1 C pz 14 0.256893 2 N pz Vector 16 Occ=0.000000D+00 E= 1.096121D+00 MO Center= -3.3D-03, -1.2D-01, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.221573 1 C s 6 -0.787292 1 C s 18 -0.705983 2 N pz 14 0.597071 2 N pz 17 0.506443 2 N py 13 -0.257315 2 N py 9 0.183545 1 C pz 19 -0.152421 3 H s Vector 17 Occ=0.000000D+00 E= 1.100476D+00 MO Center= 9.4D-02, 4.4D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.166381 2 N px 12 -1.021273 2 N px 7 -0.471701 1 C px 17 -0.207854 2 N py 13 0.181988 2 N py center of mass -------------- x = 0.00122169 y = -0.17746242 z = -0.24856844 moments of inertia (a.u.) ------------------ 39.871990142593 -5.450785659415 1.059137496453 -5.450785659415 9.783941885855 6.559642102255 1.059137496453 6.559642102255 32.004341088393 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.005754 -0.010868 -0.010868 0.015982 1 0 1 0 0.023821 1.210515 1.210515 -2.397208 1 0 0 1 -0.803241 2.008554 2.008554 -4.820348 2 2 0 0 -9.044562 -4.761803 -4.761803 0.479044 2 1 1 0 -0.362919 -1.542578 -1.542578 2.722237 2 1 0 1 0.092921 0.312890 0.312890 -0.532860 2 0 2 0 -11.054229 -13.500802 -13.500802 15.947376 2 0 1 1 0.457918 1.571916 1.571916 -2.685914 2 0 0 2 -5.750099 -7.658373 -7.658373 9.566647 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.206071 -1.364118 0.086428 0.006604 0.037443 -0.005478 2 N 0.178986 0.826564 -0.341162 -0.002037 -0.016726 0.075855 3 H -0.000489 0.001552 -2.950777 -0.004567 -0.020717 -0.070377 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 12 energy= -92.789742 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 138.8 Time prior to 1st pass: 138.8 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302665 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614048 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7967707965 -1.15D+02 1.15D-02 3.33D-02 139.2 d= 0,ls=0.0,diis 2 -92.8046573186 -7.89D-03 1.93D-03 1.23D-03 139.3 d= 0,ls=0.0,diis 3 -92.8047094411 -5.21D-05 1.21D-03 1.36D-03 139.3 d= 0,ls=0.0,diis 4 -92.8048265259 -1.17D-04 5.83D-04 3.60D-04 139.3 d= 0,ls=0.0,diis 5 -92.8048659914 -3.95D-05 1.47D-04 1.35D-05 139.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8048681063 -2.11D-06 2.15D-05 1.08D-07 139.4 d= 0,ls=0.0,diis 7 -92.8048681345 -2.82D-08 4.62D-06 2.18D-09 139.5 Total DFT energy = -92.804868134510 One electron energy = -169.476843807928 Coulomb energy = 66.468085298820 Exchange-Corr. energy = -12.438664577043 Nuclear repulsion energy = 22.642554951642 Numeric. integr. density = 14.000001806282 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431022D+01 MO Center= 8.9D-02, 4.1D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984704 2 N s Vector 2 Occ=2.000000D+00 E=-1.020095D+01 MO Center= -1.1D-01, -7.2D-01, 1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984627 1 C s Vector 3 Occ=2.000000D+00 E=-9.715679D-01 MO Center= 1.2D-02, -2.5D-02, -2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.576138 2 N s 10 -0.195859 2 N s 11 0.187392 2 N s 4 0.180533 1 C py 13 -0.174174 2 N py 2 0.159447 1 C s 17 -0.150300 2 N py Vector 4 Occ=2.000000D+00 E=-5.079956D-01 MO Center= 4.3D-02, 1.8D-01, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.329779 1 C s 15 -0.328796 2 N s 14 0.308986 2 N pz 18 0.263072 2 N pz 20 -0.260866 3 H s 19 -0.206773 3 H s 13 -0.158759 2 N py Vector 5 Occ=2.000000D+00 E=-4.168523D-01 MO Center= 2.5D-02, 4.8D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.558404 2 N s 6 -0.408169 1 C s 13 0.244041 2 N py 17 0.211672 2 N py 14 0.172558 2 N pz 18 0.165725 2 N pz 5 0.154526 1 C pz Vector 6 Occ=2.000000D+00 E=-3.676093D-01 MO Center= 1.7D-02, -2.5D-03, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.408368 2 N px 12 0.403428 2 N px 3 0.310128 1 C px 7 0.263730 1 C px Vector 7 Occ=2.000000D+00 E=-3.105282D-01 MO Center= -9.0D-02, -6.2D-01, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692365 1 C s 4 -0.337959 1 C py 17 0.322281 2 N py 13 0.306868 2 N py 5 0.205121 1 C pz Vector 8 Occ=0.000000D+00 E=-8.962489D-02 MO Center= -3.9D-02, -2.7D-01, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.771624 3 H s 9 0.420476 1 C pz 15 -0.401419 2 N s 5 0.337115 1 C pz 19 0.270683 3 H s 18 0.183837 2 N pz 4 0.173778 1 C py 8 0.167376 1 C py Vector 9 Occ=0.000000D+00 E= 1.443484D-02 MO Center= -4.3D-02, -3.5D-01, 1.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.637601 1 C px 16 -0.547588 2 N px 3 0.437172 1 C px 12 -0.362724 2 N px Vector 10 Occ=0.000000D+00 E= 2.195533D-02 MO Center= -1.8D-02, -1.8D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647172 2 N pz 20 0.563301 3 H s 9 -0.525975 1 C pz 14 0.397033 2 N pz 15 -0.329642 2 N s 5 -0.298216 1 C pz 17 0.244455 2 N py Vector 11 Occ=0.000000D+00 E= 3.873747D-01 MO Center= -1.1D-01, -7.1D-01, 1.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.149067 2 N s 6 2.005193 1 C s 8 1.861227 1 C py 17 1.062151 2 N py 9 -0.626563 1 C pz 18 -0.500475 2 N pz 7 0.325832 1 C px 20 -0.235172 3 H s 13 0.194181 2 N py 16 0.184171 2 N px Vector 12 Occ=0.000000D+00 E= 7.153535D-01 MO Center= -1.2D-01, -7.7D-01, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.052332 1 C px 3 1.026569 1 C px 8 0.188623 1 C py 4 -0.184006 1 C py Vector 13 Occ=0.000000D+00 E= 7.300632D-01 MO Center= -4.6D-02, -3.2D-01, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.993080 3 H s 19 -0.757542 3 H s 4 0.670606 1 C py 9 0.530550 1 C pz 8 -0.506571 1 C py 5 -0.465472 1 C pz 17 0.454634 2 N py 15 -0.224994 2 N s 14 -0.157947 2 N pz Vector 14 Occ=0.000000D+00 E= 7.330375D-01 MO Center= -1.2D-01, -7.7D-01, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.020956 1 C pz 5 -0.908955 1 C pz 4 -0.523453 1 C py 8 0.368437 1 C py 17 -0.182563 2 N py 19 0.165885 3 H s Vector 15 Occ=0.000000D+00 E= 8.647478D-01 MO Center= -3.5D-02, -2.5D-01, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.934425 3 H s 19 -0.832529 3 H s 4 -0.734326 1 C py 18 0.502327 2 N pz 6 -0.467660 1 C s 13 -0.334917 2 N py 8 0.315284 1 C py 5 0.294227 1 C pz 17 -0.256714 2 N py 14 -0.244647 2 N pz Vector 16 Occ=0.000000D+00 E= 1.097337D+00 MO Center= 8.9D-02, 4.1D-01, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.156072 2 N px 12 -1.022399 2 N px 7 -0.456393 1 C px 17 -0.207194 2 N py 13 0.183242 2 N py Vector 17 Occ=0.000000D+00 E= 1.100896D+00 MO Center= -4.4D-02, -3.5D-01, -1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.384643 1 C s 6 -1.055253 1 C s 18 -0.569841 2 N pz 14 0.461374 2 N pz 17 0.334212 2 N py 19 -0.194123 3 H s 20 0.185622 3 H s 13 -0.157658 2 N py center of mass -------------- x = -0.00457115 y = -0.20906161 z = -0.24571848 moments of inertia (a.u.) ------------------ 41.162335380830 -5.161991780897 1.891302163062 -5.161991780897 12.478869506779 11.353628498520 1.891302163062 11.353628498520 30.487007467333 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.012426 0.024880 0.024880 -0.062187 1 0 1 0 -0.010923 1.406450 1.406450 -2.823823 1 0 0 1 -0.842411 1.969576 1.969576 -4.781564 2 2 0 0 -9.037069 -4.744097 -4.744097 0.451125 2 1 1 0 -0.327831 -1.460768 -1.460768 2.593704 2 1 0 1 0.157983 0.543882 0.543882 -0.929781 2 0 2 0 -10.864406 -13.123198 -13.123198 15.381990 2 0 1 1 0.834361 2.909625 2.909625 -4.984890 2 0 0 2 -5.862429 -8.392601 -8.392601 10.922773 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.205898 -1.368572 0.278395 -0.000611 -0.002899 -0.007377 2 N 0.167656 0.769420 -0.500180 0.006988 0.033368 0.081143 3 H -0.000391 0.001671 -2.950676 -0.006378 -0.030469 -0.073766 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.804868 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 139.7 Time prior to 1st pass: 139.7 #quartets = 3.036D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302648 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613997 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8139255433 -1.15D+02 1.08D-02 2.91D-02 140.3 d= 0,ls=0.0,diis 2 -92.8207116946 -6.79D-03 2.34D-03 1.80D-03 140.3 d= 0,ls=0.0,diis 3 -92.8205845979 1.27D-04 1.79D-03 3.55D-03 140.4 d= 0,ls=0.0,diis 4 -92.8208981793 -3.14D-04 7.19D-04 5.45D-04 140.4 d= 0,ls=0.0,diis 5 -92.8209650637 -6.69D-05 1.14D-04 6.16D-06 140.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8209661490 -1.09D-06 1.87D-05 7.95D-08 140.5 d= 0,ls=0.0,diis 7 -92.8209661700 -2.11D-08 3.90D-06 1.51D-09 140.5 Total DFT energy = -92.820966170040 One electron energy = -169.136400087772 Coulomb energy = 66.304016949343 Exchange-Corr. energy = -12.436218203653 Nuclear repulsion energy = 22.447635172041 Numeric. integr. density = 14.000000034015 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430840D+01 MO Center= 8.1D-02, 3.7D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984710 2 N s Vector 2 Occ=2.000000D+00 E=-1.020398D+01 MO Center= -1.1D-01, -7.1D-01, 2.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984634 1 C s Vector 3 Occ=2.000000D+00 E=-9.578769D-01 MO Center= 9.1D-03, -3.9D-02, -2.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.587324 2 N s 10 -0.197836 2 N s 11 0.188145 2 N s 4 0.161133 1 C py 13 -0.159959 2 N py 2 0.156319 1 C s Vector 4 Occ=2.000000D+00 E=-5.325282D-01 MO Center= 3.9D-02, 1.6D-01, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.336311 1 C s 15 -0.329666 2 N s 14 0.321337 2 N pz 18 0.260246 2 N pz 20 -0.236109 3 H s 19 -0.214844 3 H s 2 0.152699 1 C s Vector 5 Occ=2.000000D+00 E=-4.037530D-01 MO Center= 1.8D-02, 9.1D-03, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.508499 2 N s 6 -0.387233 1 C s 13 0.259328 2 N py 17 0.241771 2 N py 14 0.179016 2 N pz 18 0.173649 2 N pz Vector 6 Occ=2.000000D+00 E=-3.611692D-01 MO Center= 1.5D-02, -1.2D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.416779 2 N px 12 0.404239 2 N px 3 0.304939 1 C px 7 0.261585 1 C px Vector 7 Occ=2.000000D+00 E=-3.100942D-01 MO Center= -8.6D-02, -6.0D-01, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692053 1 C s 17 0.319918 2 N py 13 0.297321 2 N py 4 -0.290521 1 C py 5 0.263503 1 C pz 9 0.158199 1 C pz Vector 8 Occ=0.000000D+00 E=-8.320442D-02 MO Center= -4.7D-02, -3.3D-01, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.670836 3 H s 9 0.438005 1 C pz 15 -0.424033 2 N s 5 0.336655 1 C pz 4 0.246165 1 C py 8 0.243211 1 C py 19 0.244082 3 H s Vector 9 Occ=0.000000D+00 E= 8.433360D-03 MO Center= -4.5D-02, -3.6D-01, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.630539 1 C px 16 -0.537193 2 N px 3 0.441068 1 C px 12 -0.356724 2 N px Vector 10 Occ=0.000000D+00 E= 4.325581D-02 MO Center= -1.4D-02, -1.4D-01, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.818024 3 H s 18 0.651326 2 N pz 15 -0.500813 2 N s 9 -0.448065 1 C pz 14 0.379692 2 N pz 17 0.301590 2 N py 5 -0.236177 1 C pz 13 0.156725 2 N py Vector 11 Occ=0.000000D+00 E= 3.824196D-01 MO Center= -9.4D-02, -6.5D-01, 2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.028596 2 N s 6 1.906890 1 C s 8 1.687614 1 C py 17 0.970805 2 N py 9 -0.861280 1 C pz 18 -0.674675 2 N pz 7 0.294066 1 C px 20 -0.225302 3 H s 14 -0.202358 2 N pz 13 0.181172 2 N py Vector 12 Occ=0.000000D+00 E= 7.191865D-01 MO Center= -1.1D-01, -7.5D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.053326 1 C px 3 1.026943 1 C px 8 0.190172 1 C py 4 -0.185410 1 C py Vector 13 Occ=0.000000D+00 E= 7.266687D-01 MO Center= -1.1D-01, -7.5D-01, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.859742 1 C pz 5 0.803599 1 C pz 4 0.644679 1 C py 8 -0.574312 1 C py 19 -0.262595 3 H s Vector 14 Occ=0.000000D+00 E= 7.475468D-01 MO Center= -6.3D-02, -4.4D-01, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.775228 3 H s 9 0.690240 1 C pz 4 0.662620 1 C py 5 -0.664588 1 C pz 19 -0.607520 3 H s 8 -0.511408 1 C py 17 0.384325 2 N py Vector 15 Occ=0.000000D+00 E= 8.473939D-01 MO Center= -2.1D-02, -1.5D-01, -9.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.037451 3 H s 19 -0.929412 3 H s 4 -0.611646 1 C py 18 0.446059 2 N pz 13 -0.369259 2 N py 6 -0.289456 1 C s 8 0.288124 1 C py 5 0.249425 1 C pz 14 -0.216834 2 N pz 2 -0.159946 1 C s Vector 16 Occ=0.000000D+00 E= 1.094462D+00 MO Center= 8.1D-02, 3.7D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.146433 2 N px 12 -1.023609 2 N px 7 -0.441975 1 C px 17 -0.206971 2 N py 13 0.184799 2 N py Vector 17 Occ=0.000000D+00 E= 1.107356D+00 MO Center= -7.5D-02, -5.3D-01, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.497923 1 C s 6 -1.337931 1 C s 18 -0.370980 2 N pz 14 0.294246 2 N pz 20 0.268034 3 H s 19 -0.250996 3 H s 15 0.183770 2 N s 9 0.167996 1 C pz center of mass -------------- x = -0.00934302 y = -0.23367215 z = -0.23162691 moments of inertia (a.u.) ------------------ 42.490668110517 -4.627755085384 2.572324208107 -4.627755085384 16.615144966682 15.327809628716 2.572324208107 15.327809628716 27.483102596302 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018124 0.054246 0.054246 -0.126616 1 0 1 0 -0.039507 1.558297 1.558297 -3.156100 1 0 0 1 -0.890503 1.850294 1.850294 -4.591091 2 2 0 0 -9.005943 -4.704491 -4.704491 0.403038 2 1 1 0 -0.271410 -1.307304 -1.307304 2.343199 2 1 0 1 0.202616 0.729406 0.729406 -1.256195 2 0 2 0 -10.529439 -12.302896 -12.302896 14.076352 2 0 1 1 1.100257 4.017447 4.017447 -6.934637 2 0 0 2 -6.059869 -9.504510 -9.504510 12.949151 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.199604 -1.335801 0.475584 -0.006841 -0.038396 0.007378 2 N 0.153058 0.693867 -0.641971 0.013956 0.072739 0.066805 3 H -0.000402 0.001636 -2.950794 -0.007115 -0.034342 -0.074183 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 14 energy= -92.820966 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 140.7 Time prior to 1st pass: 140.7 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302648 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613997 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8315802599 -1.15D+02 9.32D-03 2.18D-02 141.4 d= 0,ls=0.0,diis 2 -92.8367244740 -5.14D-03 1.81D-03 1.04D-03 141.4 d= 0,ls=0.0,diis 3 -92.8366157074 1.09D-04 1.46D-03 2.47D-03 141.5 d= 0,ls=0.0,diis 4 -92.8368403892 -2.25D-04 5.43D-04 2.93D-04 141.5 d= 0,ls=0.0,diis 5 -92.8368766274 -3.62D-05 8.60D-05 3.81D-06 141.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8368772568 -6.29D-07 1.44D-05 5.10D-08 141.6 d= 0,ls=0.0,diis 7 -92.8368772698 -1.31D-08 2.58D-06 6.74D-10 141.6 Total DFT energy = -92.836877269848 One electron energy = -169.472039397249 Coulomb energy = 66.485131258930 Exchange-Corr. energy = -12.452694636020 Nuclear repulsion energy = 22.602725504492 Numeric. integr. density = 13.999999657624 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430454D+01 MO Center= 7.2D-02, 3.2D-01, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984708 2 N s Vector 2 Occ=2.000000D+00 E=-1.019978D+01 MO Center= -9.6D-02, -6.5D-01, 3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984610 1 C s Vector 3 Occ=2.000000D+00 E=-9.525257D-01 MO Center= 7.0D-03, -4.4D-02, -2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595237 2 N s 10 -0.200395 2 N s 11 0.190819 2 N s 2 0.155435 1 C s Vector 4 Occ=2.000000D+00 E=-5.581214D-01 MO Center= 3.6D-02, 1.5D-01, -6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.338735 2 N pz 15 -0.310779 2 N s 6 0.308357 1 C s 18 0.264404 2 N pz 19 -0.226511 3 H s 20 -0.214480 3 H s 2 0.150803 1 C s Vector 5 Occ=2.000000D+00 E=-3.925832D-01 MO Center= 1.7D-02, 1.0D-02, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462560 2 N s 6 -0.359168 1 C s 13 0.291035 2 N py 17 0.284668 2 N py 4 0.174591 1 C py 14 0.166658 2 N pz 18 0.162602 2 N pz Vector 6 Occ=2.000000D+00 E=-3.599227D-01 MO Center= 1.5D-02, -7.4D-03, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.423762 2 N px 12 0.407270 2 N px 3 0.300169 1 C px 7 0.252848 1 C px Vector 7 Occ=2.000000D+00 E=-3.091333D-01 MO Center= -8.2D-02, -5.8D-01, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.716747 1 C s 5 0.308744 1 C pz 17 0.302038 2 N py 13 0.274224 2 N py 4 -0.235863 1 C py 9 0.176128 1 C pz Vector 8 Occ=0.000000D+00 E=-7.340940D-02 MO Center= -4.3D-02, -3.1D-01, -3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.621436 3 H s 15 -0.447474 2 N s 9 0.406298 1 C pz 8 0.310519 1 C py 4 0.308650 1 C py 5 0.291070 1 C pz 19 0.228146 3 H s 17 -0.199156 2 N py Vector 9 Occ=0.000000D+00 E= 1.113628D-02 MO Center= -4.3D-02, -3.4D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.637011 1 C px 16 -0.536153 2 N px 3 0.442964 1 C px 12 -0.349967 2 N px Vector 10 Occ=0.000000D+00 E= 6.657470D-02 MO Center= -1.7D-02, -1.4D-01, -8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.981621 3 H s 15 -0.641253 2 N s 18 0.637758 2 N pz 9 -0.417911 1 C pz 14 0.349850 2 N pz 17 0.347666 2 N py 5 -0.210707 1 C pz 13 0.177273 2 N py 8 -0.153637 1 C py Vector 11 Occ=0.000000D+00 E= 3.893690D-01 MO Center= -8.8D-02, -6.0D-01, 3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.018735 2 N s 6 1.931722 1 C s 8 1.560878 1 C py 9 -1.120639 1 C pz 17 0.864484 2 N py 18 -0.845684 2 N pz 20 -0.274820 3 H s 7 0.271578 1 C px 14 -0.229369 2 N pz Vector 12 Occ=0.000000D+00 E= 7.237055D-01 MO Center= -1.0D-01, -6.9D-01, 3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.052494 1 C px 3 1.026998 1 C px 8 0.191931 1 C py 4 -0.187282 1 C py Vector 13 Occ=0.000000D+00 E= 7.248620D-01 MO Center= -1.0D-01, -6.8D-01, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.846827 1 C pz 5 0.839194 1 C pz 4 0.599768 1 C py 8 -0.597282 1 C py 19 -0.239356 3 H s 18 0.159387 2 N pz Vector 14 Occ=0.000000D+00 E= 7.736878D-01 MO Center= -6.7D-02, -4.7D-01, 8.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.796355 1 C py 5 -0.674477 1 C pz 9 0.548900 1 C pz 8 -0.536200 1 C py 20 0.466811 3 H s 19 -0.445942 3 H s 17 0.438960 2 N py 6 0.303282 1 C s 18 -0.271041 2 N pz 14 -0.158212 2 N pz Vector 15 Occ=0.000000D+00 E= 8.386162D-01 MO Center= -8.1D-03, -6.7D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.136015 3 H s 19 1.042214 3 H s 4 0.468151 1 C py 18 -0.370589 2 N pz 13 0.350996 2 N py 8 -0.224147 1 C py 2 0.214931 1 C s 6 0.209776 1 C s 14 0.204208 2 N pz 9 -0.182053 1 C pz Vector 16 Occ=0.000000D+00 E= 1.093264D+00 MO Center= 7.2D-02, 3.2D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.145786 2 N px 12 -1.024503 2 N px 7 -0.442425 1 C px 17 -0.208906 2 N py 13 0.186794 2 N py Vector 17 Occ=0.000000D+00 E= 1.113023D+00 MO Center= 4.5D-02, 1.6D-01, -1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.052596 1 C s 17 1.024904 2 N py 13 -0.726579 2 N py 18 -0.445429 2 N pz 6 -0.345054 1 C s 9 -0.274879 1 C pz 14 0.246837 2 N pz 16 0.181690 2 N px 15 -0.164408 2 N s center of mass -------------- x = -0.01000900 y = -0.22603749 z = -0.20416319 moments of inertia (a.u.) ------------------ 42.596411578084 -3.762429306056 2.933383727539 -3.762429306056 21.503537331919 17.416878210137 2.933383727539 17.416878210137 22.396738703924 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019851 0.057868 0.057868 -0.135587 1 0 1 0 -0.047578 1.502631 1.502631 -3.052840 1 0 0 1 -0.961109 1.629473 1.629473 -4.220055 2 2 0 0 -8.925925 -4.626608 -4.626608 0.327291 2 1 1 0 -0.208780 -1.060211 -1.060211 1.911642 2 1 0 1 0.221502 0.829922 0.829922 -1.438341 2 0 2 0 -10.104064 -10.832965 -10.832965 11.561865 2 0 1 1 1.223871 4.655406 4.655406 -8.086942 2 0 0 2 -6.254887 -10.781265 -10.781265 15.307643 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.181413 -1.221469 0.664726 -0.007501 -0.042144 0.015771 2 N 0.136186 0.610613 -0.751077 0.014493 0.075932 0.055741 3 H -0.000407 0.001683 -2.950875 -0.006992 -0.033788 -0.071512 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.836877 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 141.8 Time prior to 1st pass: 141.8 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302648 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613997 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8471015390 -1.16D+02 7.90D-03 1.64D-02 142.3 d= 0,ls=0.0,diis 2 -92.8508437733 -3.74D-03 1.61D-03 7.87D-04 142.4 d= 0,ls=0.0,diis 3 -92.8507326256 1.11D-04 1.32D-03 2.10D-03 142.4 d= 0,ls=0.0,diis 4 -92.8509317868 -1.99D-04 4.43D-04 1.84D-04 142.5 d= 0,ls=0.0,diis 5 -92.8509548410 -2.31D-05 6.50D-05 2.13D-06 142.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8509551856 -3.45D-07 1.15D-05 3.42D-08 142.5 d= 0,ls=0.0,diis 7 -92.8509551941 -8.51D-09 1.75D-06 3.23D-10 142.6 Total DFT energy = -92.850955194110 One electron energy = -169.975158268138 Coulomb energy = 66.749222630687 Exchange-Corr. energy = -12.473125589319 Nuclear repulsion energy = 22.848106032660 Numeric. integr. density = 13.999999514816 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430107D+01 MO Center= 6.3D-02, 2.8D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984684 2 N s Vector 2 Occ=2.000000D+00 E=-1.019360D+01 MO Center= -8.2D-02, -5.6D-01, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984585 1 C s Vector 3 Occ=2.000000D+00 E=-9.495015D-01 MO Center= 6.5D-03, -4.2D-02, -2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600369 2 N s 10 -0.203036 2 N s 11 0.194554 2 N s 2 0.155463 1 C s Vector 4 Occ=2.000000D+00 E=-5.826858D-01 MO Center= 3.3D-02, 1.3D-01, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.353783 2 N pz 15 -0.292463 2 N s 6 0.274740 1 C s 18 0.269699 2 N pz 19 -0.236510 3 H s 20 -0.193960 3 H s Vector 5 Occ=2.000000D+00 E=-3.837033D-01 MO Center= 2.0D-02, 2.6D-02, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.406799 2 N s 17 0.329108 2 N py 13 0.325682 2 N py 6 -0.317147 1 C s 4 0.199300 1 C py 8 0.165660 1 C py Vector 6 Occ=2.000000D+00 E=-3.605721D-01 MO Center= 1.6D-02, 2.8D-03, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.430127 2 N px 12 0.411092 2 N px 3 0.295421 1 C px 7 0.242125 1 C px Vector 7 Occ=2.000000D+00 E=-3.079823D-01 MO Center= -7.5D-02, -5.3D-01, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.748614 1 C s 5 0.337909 1 C pz 17 0.271340 2 N py 13 0.241762 2 N py 9 0.182996 1 C pz 4 -0.180532 1 C py 15 -0.159197 2 N s Vector 8 Occ=0.000000D+00 E=-5.940344D-02 MO Center= -3.2D-02, -2.5D-01, -2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.604815 3 H s 15 -0.468281 2 N s 8 0.368926 1 C py 9 0.358211 1 C pz 4 0.355755 1 C py 17 -0.250767 2 N py 5 0.226975 1 C pz 19 0.216425 3 H s 13 -0.177611 2 N py Vector 9 Occ=0.000000D+00 E= 1.617268D-02 MO Center= -3.8D-02, -3.1D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.647142 1 C px 16 -0.537420 2 N px 3 0.444189 1 C px 12 -0.343189 2 N px Vector 10 Occ=0.000000D+00 E= 8.400859D-02 MO Center= -1.9D-02, -1.3D-01, -9.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.095895 3 H s 15 -0.750571 2 N s 18 0.614387 2 N pz 9 -0.390388 1 C pz 17 0.377741 2 N py 14 0.318411 2 N pz 8 -0.213789 1 C py 5 -0.201598 1 C pz 13 0.191259 2 N py Vector 11 Occ=0.000000D+00 E= 3.988380D-01 MO Center= -7.9D-02, -5.4D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.040276 2 N s 6 1.993445 1 C s 8 1.409877 1 C py 9 -1.386649 1 C pz 18 -0.999738 2 N pz 17 0.741046 2 N py 20 -0.343952 3 H s 7 0.245172 1 C px 14 -0.240551 2 N pz Vector 12 Occ=0.000000D+00 E= 7.226744D-01 MO Center= -8.7D-02, -5.8D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.836620 1 C pz 9 -0.763102 1 C pz 8 -0.633636 1 C py 4 0.585861 1 C py 19 -0.298048 3 H s 18 0.213429 2 N pz 20 0.184244 3 H s Vector 13 Occ=0.000000D+00 E= 7.282916D-01 MO Center= -8.8D-02, -5.9D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.050831 1 C px 3 1.026876 1 C px 8 0.194117 1 C py 4 -0.189692 1 C py Vector 14 Occ=0.000000D+00 E= 7.945286D-01 MO Center= -7.0D-02, -4.9D-01, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.920984 1 C py 5 -0.645616 1 C pz 8 -0.570315 1 C py 6 0.497862 1 C s 18 -0.491712 2 N pz 17 0.460661 2 N py 20 -0.318665 3 H s 9 0.227120 1 C pz 19 0.204330 3 H s 15 -0.167213 2 N s Vector 15 Occ=0.000000D+00 E= 8.397945D-01 MO Center= 4.8D-03, 4.1D-03, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.114836 3 H s 20 -1.100573 3 H s 9 -0.446821 1 C pz 5 0.306260 1 C pz 13 0.289830 2 N py 14 0.264918 2 N pz 2 0.250801 1 C s 17 -0.173912 2 N py 15 0.166244 2 N s 6 -0.159650 1 C s Vector 16 Occ=0.000000D+00 E= 1.092258D+00 MO Center= 6.3D-02, 2.8D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147899 2 N px 12 -1.024973 2 N px 7 -0.447572 1 C px 17 -0.212050 2 N py 13 0.189342 2 N py Vector 17 Occ=0.000000D+00 E= 1.106337D+00 MO Center= 8.9D-02, 4.2D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.229659 2 N py 13 -0.947046 2 N py 2 0.501975 1 C s 9 -0.481876 1 C pz 18 -0.371211 2 N pz 15 -0.290914 2 N s 20 -0.246923 3 H s 6 0.223167 1 C s 16 0.223063 2 N px 19 0.200791 3 H s center of mass -------------- x = -0.00653962 y = -0.19799136 z = -0.16870539 moments of inertia (a.u.) ------------------ 42.374062806691 -2.799234470749 2.975773241586 -2.799234470749 26.651615705242 17.669376057177 2.975773241586 17.669376057177 16.691092123362 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020365 0.034148 0.034148 -0.088660 1 0 1 0 -0.048705 1.312610 1.312610 -2.673925 1 0 0 1 -1.030948 1.355088 1.355088 -3.741124 2 2 0 0 -8.837685 -4.540201 -4.540201 0.242717 2 1 1 0 -0.147245 -0.782126 -0.782126 1.417007 2 1 0 1 0.216273 0.844323 0.844323 -1.472373 2 0 2 0 -9.672971 -9.152678 -9.152678 8.632386 2 0 1 1 1.208372 4.796881 4.796881 -8.385390 2 0 0 2 -6.459740 -12.123435 -12.123435 17.787130 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.154201 -1.057451 0.839468 -0.006587 -0.036889 0.020621 2 N 0.119552 0.524155 -0.832417 0.012850 0.066856 0.045280 3 H -0.000314 0.001697 -2.951011 -0.006262 -0.029968 -0.065901 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 16 energy= -92.850955 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 142.8 Time prior to 1st pass: 142.8 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302648 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613997 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8593668348 -1.16D+02 6.37D-03 1.12D-02 143.0 d= 0,ls=0.0,diis 2 -92.8618288500 -2.46D-03 1.37D-03 5.19D-04 143.0 d= 0,ls=0.0,diis 3 -92.8617332421 9.56D-05 1.12D-03 1.58D-03 143.3 d= 0,ls=0.0,diis 4 -92.8618896934 -1.56D-04 3.24D-04 8.81D-05 143.3 d= 0,ls=0.0,diis 5 -92.8619009171 -1.12D-05 4.59D-05 1.09D-06 143.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8619010870 -1.70D-07 8.79D-06 2.19D-08 143.5 d= 0,ls=0.0,diis 7 -92.8619010922 -5.18D-09 1.13D-06 1.46D-10 143.5 Total DFT energy = -92.861901092166 One electron energy = -170.423285902432 Coulomb energy = 66.983192966489 Exchange-Corr. energy = -12.490622799772 Nuclear repulsion energy = 23.068814643548 Numeric. integr. density = 14.000000466395 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429868D+01 MO Center= 5.4D-02, 2.3D-01, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984646 2 N s Vector 2 Occ=2.000000D+00 E=-1.018775D+01 MO Center= -6.5D-02, -4.6D-01, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.464635D-01 MO Center= 6.4D-03, -3.5D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603451 2 N s 10 -0.205454 2 N s 11 0.198561 2 N s 5 -0.160709 1 C pz 2 0.155839 1 C s Vector 4 Occ=2.000000D+00 E=-6.041885D-01 MO Center= 2.9D-02, 1.2D-01, -7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364730 2 N pz 15 -0.278302 2 N s 18 0.275489 2 N pz 6 0.243576 1 C s 19 -0.243514 3 H s 20 -0.176018 3 H s Vector 5 Occ=2.000000D+00 E=-3.766459D-01 MO Center= 2.1D-02, 4.0D-02, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369025 2 N py 13 0.357636 2 N py 15 0.340544 2 N s 6 -0.265760 1 C s 4 0.223478 1 C py 8 0.182493 1 C py Vector 6 Occ=2.000000D+00 E=-3.615568D-01 MO Center= 1.6D-02, 1.3D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.435740 2 N px 12 0.414823 2 N px 3 0.291008 1 C px 7 0.231940 1 C px Vector 7 Occ=2.000000D+00 E=-3.068402D-01 MO Center= -6.4D-02, -4.6D-01, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.778152 1 C s 5 0.352980 1 C pz 17 0.230368 2 N py 15 -0.217997 2 N s 13 0.202654 2 N py 9 0.183646 1 C pz Vector 8 Occ=0.000000D+00 E=-4.237667D-02 MO Center= -2.2D-02, -1.8D-01, -2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.608083 3 H s 15 -0.483943 2 N s 8 0.420909 1 C py 4 0.386619 1 C py 9 0.301544 1 C pz 17 -0.299120 2 N py 19 0.204944 3 H s 13 -0.203019 2 N py 18 0.170648 2 N pz 5 0.155019 1 C pz Vector 9 Occ=0.000000D+00 E= 2.106831D-02 MO Center= -3.1D-02, -2.6D-01, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.656749 1 C px 16 -0.538585 2 N px 3 0.445124 1 C px 12 -0.337065 2 N px Vector 10 Occ=0.000000D+00 E= 9.290879D-02 MO Center= -1.7D-02, -1.2D-01, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.166521 3 H s 15 -0.822211 2 N s 18 0.586806 2 N pz 17 0.389762 2 N py 9 -0.345420 1 C pz 14 0.288585 2 N pz 8 -0.277054 1 C py 5 -0.199552 1 C pz 13 0.199633 2 N py Vector 11 Occ=0.000000D+00 E= 4.061922D-01 MO Center= -6.6D-02, -4.7D-01, 5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.065954 2 N s 6 2.055471 1 C s 9 -1.634193 1 C pz 8 1.205601 1 C py 18 -1.128210 2 N pz 17 0.603763 2 N py 20 -0.407929 3 H s 14 -0.239260 2 N pz 7 0.209778 1 C px Vector 12 Occ=0.000000D+00 E= 7.173302D-01 MO Center= -6.8D-02, -4.5D-01, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.834192 1 C pz 9 -0.633569 1 C pz 8 -0.609285 1 C py 4 0.525852 1 C py 19 -0.448793 3 H s 20 0.390169 3 H s 18 0.303082 2 N pz 2 -0.150754 1 C s Vector 13 Occ=0.000000D+00 E= 7.325061D-01 MO Center= -7.0D-02, -4.8D-01, 5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.048843 1 C px 3 1.026651 1 C px 8 0.196527 1 C py 4 -0.192369 1 C py Vector 14 Occ=0.000000D+00 E= 7.782906D-01 MO Center= -5.1D-02, -3.5D-01, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.876838 1 C py 20 -0.720270 3 H s 8 -0.655776 1 C py 19 0.592451 3 H s 18 -0.442234 2 N pz 6 0.395346 1 C s 5 -0.389674 1 C pz 17 0.341764 2 N py 2 0.186982 1 C s 13 0.175759 2 N py Vector 15 Occ=0.000000D+00 E= 8.773681D-01 MO Center= -1.1D-02, -1.2D-01, -4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.897469 3 H s 20 -0.735448 3 H s 5 0.625824 1 C pz 6 -0.597155 1 C s 9 -0.438318 1 C pz 17 -0.356538 2 N py 4 -0.336018 1 C py 2 0.319751 1 C s 14 0.310466 2 N pz 15 0.277649 2 N s Vector 16 Occ=0.000000D+00 E= 1.091211D+00 MO Center= 5.4D-02, 2.3D-01, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150292 2 N px 12 -1.025106 2 N px 7 -0.453232 1 C px 17 -0.215534 2 N py 13 0.192078 2 N py Vector 17 Occ=0.000000D+00 E= 1.100145D+00 MO Center= 7.5D-02, 3.4D-01, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.183767 2 N py 13 -0.964170 2 N py 2 0.469112 1 C s 9 -0.466355 1 C pz 18 -0.284865 2 N pz 15 -0.239719 2 N s 16 0.218996 2 N px 12 -0.179076 2 N px 20 -0.179718 3 H s 5 0.170961 1 C pz center of mass -------------- x = -0.00212165 y = -0.15722433 z = -0.12585834 moments of inertia (a.u.) ------------------ 42.204417046556 -1.877400688263 2.737026990426 -1.877400688263 31.653815906011 16.256751857056 2.737026990426 16.256751857056 11.200155735441 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019861 0.004531 0.004531 -0.028923 1 0 1 0 -0.048474 1.037376 1.037376 -2.123227 1 0 0 1 -1.091874 1.035303 1.035303 -3.162479 2 2 0 0 -8.761128 -4.461781 -4.461781 0.162434 2 1 1 0 -0.093054 -0.518096 -0.518096 0.943138 2 1 0 1 0.190838 0.777636 0.777636 -1.364433 2 0 2 0 -9.290843 -7.531046 -7.531046 5.771248 2 0 1 1 1.075004 4.468989 4.468989 -7.862974 2 0 0 2 -6.656220 -13.427127 -13.427127 20.198035 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.122920 -0.861137 0.998980 -0.005354 -0.029867 0.024519 2 N 0.101261 0.434562 -0.886448 0.010496 0.054185 0.034793 3 H -0.000230 0.001663 -2.951226 -0.005142 -0.024318 -0.059312 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.19 | ---------------------------------------- | WALL | 0.00 | 0.26 | ---------------------------------------- string: finished bead 17 energy= -92.861901 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 144.5 Time prior to 1st pass: 144.5 #quartets = 3.070D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302633 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613987 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8685546885 -1.16D+02 4.89D-03 6.82D-03 145.1 d= 0,ls=0.0,diis 2 -92.8699899798 -1.44D-03 1.29D-03 4.43D-04 145.2 d= 0,ls=0.0,diis 3 -92.8698897644 1.00D-04 1.05D-03 1.47D-03 145.3 d= 0,ls=0.0,diis 4 -92.8700383250 -1.49D-04 2.60D-04 5.33D-05 145.3 d= 0,ls=0.0,diis 5 -92.8700452641 -6.94D-06 3.34D-05 5.30D-07 145.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8700453475 -8.33D-08 6.36D-06 1.15D-08 145.7 d= 0,ls=0.0,diis 7 -92.8700453502 -2.71D-09 7.67D-07 6.58D-11 145.8 Total DFT energy = -92.870045350200 One electron energy = -170.640587932520 Coulomb energy = 67.096759112852 Exchange-Corr. energy = -12.500774396588 Nuclear repulsion energy = 23.174557866055 Numeric. integr. density = 13.999999986281 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429753D+01 MO Center= 4.4D-02, 1.7D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984605 2 N s Vector 2 Occ=2.000000D+00 E=-1.018469D+01 MO Center= -4.6D-02, -3.5D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984594 1 C s Vector 3 Occ=2.000000D+00 E=-9.415001D-01 MO Center= 7.3D-03, -2.9D-02, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606233 2 N s 10 -0.207580 2 N s 11 0.202262 2 N s 5 -0.173353 1 C pz 2 0.155436 1 C s Vector 4 Occ=2.000000D+00 E=-6.227983D-01 MO Center= 2.5D-02, 9.1D-02, -7.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.371823 2 N pz 18 0.281482 2 N pz 15 -0.265106 2 N s 19 -0.248135 3 H s 6 0.219374 1 C s 20 -0.159671 3 H s Vector 5 Occ=2.000000D+00 E=-3.701875D-01 MO Center= 2.0D-02, 3.5D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.400598 2 N py 13 0.382751 2 N py 15 0.266624 2 N s 4 0.246525 1 C py 6 -0.214055 1 C s 8 0.195885 1 C py Vector 6 Occ=2.000000D+00 E=-3.613289D-01 MO Center= 1.6D-02, 1.4D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.440817 2 N px 12 0.417603 2 N px 3 0.286585 1 C px 7 0.224139 1 C px Vector 7 Occ=2.000000D+00 E=-3.067245D-01 MO Center= -4.7D-02, -3.6D-01, 8.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.799136 1 C s 5 0.357410 1 C pz 15 -0.265902 2 N s 17 0.184637 2 N py 9 0.182031 1 C pz 13 0.161209 2 N py 1 -0.155673 1 C s Vector 8 Occ=0.000000D+00 E=-2.304106D-02 MO Center= -1.2D-02, -1.3D-01, -1.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.603447 3 H s 15 -0.483624 2 N s 8 0.475111 1 C py 4 0.405255 1 C py 17 -0.351157 2 N py 9 0.240277 1 C pz 13 -0.229682 2 N py 18 0.197797 2 N pz 19 0.187021 3 H s Vector 9 Occ=0.000000D+00 E= 2.311623D-02 MO Center= -2.2D-02, -2.1D-01, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.661466 1 C px 16 -0.536310 2 N px 3 0.446183 1 C px 12 -0.331601 2 N px Vector 10 Occ=0.000000D+00 E= 9.340232D-02 MO Center= -1.4D-02, -9.3D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.218247 3 H s 15 -0.877471 2 N s 18 0.564099 2 N pz 17 0.374387 2 N py 8 -0.317648 1 C py 9 -0.273389 1 C pz 14 0.260816 2 N pz 5 -0.197609 1 C pz 13 0.196854 2 N py Vector 11 Occ=0.000000D+00 E= 4.091186D-01 MO Center= -4.9D-02, -3.7D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.089499 1 C s 15 -2.063435 2 N s 9 -1.831475 1 C pz 18 -1.235425 2 N pz 8 0.940357 1 C py 20 -0.472332 3 H s 17 0.458737 2 N py 14 -0.234376 2 N pz 7 0.163575 1 C px Vector 12 Occ=0.000000D+00 E= 7.027074D-01 MO Center= -4.7D-02, -3.1D-01, -2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.837294 1 C pz 20 0.695189 3 H s 19 -0.683659 3 H s 9 -0.498393 1 C pz 18 0.396569 2 N pz 8 -0.388008 1 C py 4 0.309951 1 C py 2 -0.234781 1 C s 6 -0.180096 1 C s Vector 13 Occ=0.000000D+00 E= 7.359658D-01 MO Center= -5.0D-02, -3.7D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.046942 1 C px 3 1.025961 1 C px 8 0.201950 1 C py 4 -0.197903 1 C py Vector 14 Occ=0.000000D+00 E= 7.552155D-01 MO Center= -4.2D-02, -3.1D-01, 2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.960606 1 C py 8 -0.879658 1 C py 20 -0.572300 3 H s 19 0.463081 3 H s 18 -0.264251 2 N pz 17 0.225749 2 N py 6 0.221645 1 C s 9 -0.204480 1 C pz 3 0.184014 1 C px 7 -0.171671 1 C px Vector 15 Occ=0.000000D+00 E= 9.220768D-01 MO Center= -1.5D-02, -1.5D-01, -2.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.849399 1 C s 19 -0.781893 3 H s 5 -0.726937 1 C pz 20 0.546170 3 H s 2 -0.488706 1 C s 9 0.374195 1 C pz 17 0.346356 2 N py 14 -0.341888 2 N pz 18 -0.333980 2 N pz 4 0.309238 1 C py Vector 16 Occ=0.000000D+00 E= 1.089791D+00 MO Center= 4.4D-02, 1.7D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.149563 2 N px 12 -1.024539 2 N px 7 -0.454041 1 C px 17 -0.221743 2 N py 13 0.197627 2 N py Vector 17 Occ=0.000000D+00 E= 1.095054D+00 MO Center= 6.3D-02, 2.7D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155827 2 N py 13 -0.982851 2 N py 9 -0.399174 1 C pz 2 0.396082 1 C s 8 -0.257195 1 C py 16 0.220982 2 N px 18 -0.202390 2 N pz 12 -0.188359 2 N px 15 -0.179739 2 N s 5 0.171899 1 C pz center of mass -------------- x = 0.00384591 y = -0.12150993 z = -0.08598689 moments of inertia (a.u.) ------------------ 42.405282043469 -1.087265456603 2.259421374272 -1.087265456603 36.274045787980 13.532956268944 2.259421374272 13.532956268944 6.506737568744 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019620 -0.035649 -0.035649 0.051678 1 0 1 0 -0.044528 0.798107 0.798107 -1.640742 1 0 0 1 -1.133710 0.745141 0.745141 -2.623992 2 2 0 0 -8.707639 -4.400852 -4.400852 0.094065 2 1 1 0 -0.049575 -0.293427 -0.293427 0.537279 2 1 0 1 0.150268 0.641963 0.641963 -1.133658 2 0 2 0 -8.992348 -6.175540 -6.175540 3.358732 2 0 1 1 0.849583 3.738438 3.738438 -6.627292 2 0 0 2 -6.821087 -14.641950 -14.641950 22.462812 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.087781 -0.658129 1.135789 -0.004730 -0.026358 0.036420 2 N 0.082662 0.329486 -0.926769 0.008563 0.043667 0.014358 3 H -0.000274 0.001633 -2.951341 -0.003833 -0.017310 -0.050778 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.15 | ---------------------------------------- | WALL | 0.00 | 0.17 | ---------------------------------------- string: finished bead 18 energy= -92.870045 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 146.3 Time prior to 1st pass: 146.3 #quartets = 3.070D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302642 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613947 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8796864510 -1.17D+02 2.70D-03 2.24D-03 147.8 d= 0,ls=0.0,diis 2 -92.8801460268 -4.60D-04 4.28D-04 5.05D-05 147.9 d= 0,ls=0.0,diis 3 -92.8801439294 2.10D-06 3.15D-04 1.01D-04 147.9 d= 0,ls=0.0,diis 4 -92.8801534900 -9.56D-06 1.09D-04 1.03D-05 147.9 d= 0,ls=0.0,diis 5 -92.8801547303 -1.24D-06 1.14D-05 7.49D-08 148.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8801547409 -1.07D-08 2.85D-06 3.70D-09 148.0 d= 0,ls=0.0,diis 7 -92.8801547416 -6.37D-10 2.38D-07 8.80D-12 148.0 Total DFT energy = -92.880154741563 One electron energy = -171.736123168201 Coulomb energy = 67.651635564128 Exchange-Corr. energy = -12.541862801213 Nuclear repulsion energy = 23.746195663723 Numeric. integr. density = 14.000001097931 Total iterative time = 1.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429337D+01 MO Center= 1.8D-02, 1.5D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017548D+01 MO Center= -4.2D-02, -3.3D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984617 1 C s Vector 3 Occ=2.000000D+00 E=-9.469787D-01 MO Center= -5.6D-03, -1.1D-01, -2.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610164 2 N s 10 -0.210763 2 N s 11 0.206875 2 N s 5 -0.185088 1 C pz 2 0.156048 1 C s Vector 4 Occ=2.000000D+00 E=-6.514133D-01 MO Center= 9.6D-03, -3.1D-03, -8.4D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381958 2 N pz 18 0.284931 2 N pz 19 -0.257662 3 H s 15 -0.246917 2 N s 6 0.183443 1 C s Vector 5 Occ=2.000000D+00 E=-3.696268D-01 MO Center= 5.2D-03, -6.4D-02, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.429232 2 N py 13 0.407497 2 N py 4 0.266289 1 C py 8 0.199755 1 C py Vector 6 Occ=2.000000D+00 E=-3.676565D-01 MO Center= 3.1D-04, -8.6D-02, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.441892 2 N px 12 0.419173 2 N px 3 0.281569 1 C px 7 0.209084 1 C px Vector 7 Occ=2.000000D+00 E=-3.033343D-01 MO Center= -4.8D-02, -3.7D-01, 8.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.834634 1 C s 5 0.351180 1 C pz 15 -0.324038 2 N s 9 0.174275 1 C pz 1 -0.165600 1 C s Vector 8 Occ=0.000000D+00 E= 1.528676D-02 MO Center= -1.5D-02, -1.7D-01, 2.3D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565694 1 C py 20 0.523794 3 H s 17 -0.467753 2 N py 4 0.417015 1 C py 15 -0.402431 2 N s 13 -0.280477 2 N py 9 0.193880 1 C pz 18 0.169308 2 N pz Vector 9 Occ=0.000000D+00 E= 3.267571D-02 MO Center= -2.7D-02, -2.4D-01, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.674887 1 C px 16 -0.541766 2 N px 3 0.442601 1 C px 12 -0.323565 2 N px 8 -0.153552 1 C py Vector 10 Occ=0.000000D+00 E= 9.242118D-02 MO Center= -1.1D-02, -6.0D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.352955 3 H s 15 -0.975536 2 N s 18 0.607876 2 N pz 8 -0.288033 1 C py 14 0.243157 2 N pz 17 0.241631 2 N py 5 -0.188688 1 C pz Vector 11 Occ=0.000000D+00 E= 4.153859D-01 MO Center= -4.7D-02, -3.5D-01, 7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.223383 1 C s 15 -2.162281 2 N s 9 -2.047409 1 C pz 18 -1.323559 2 N pz 8 0.648488 1 C py 20 -0.515767 3 H s 17 0.323520 2 N py 14 -0.205294 2 N pz Vector 12 Occ=0.000000D+00 E= 6.777033D-01 MO Center= -3.5D-02, -2.0D-01, -7.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.921069 3 H s 19 0.858365 3 H s 5 -0.766363 1 C pz 18 -0.455124 2 N pz 2 0.302818 1 C s 9 0.292180 1 C pz 6 0.251431 1 C s 15 -0.171763 2 N s 17 0.159196 2 N py Vector 13 Occ=0.000000D+00 E= 7.391491D-01 MO Center= -4.5D-02, -3.4D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.035410 1 C px 3 1.018325 1 C px 8 0.235576 1 C py 4 -0.231689 1 C py Vector 14 Occ=0.000000D+00 E= 7.428201D-01 MO Center= -4.1D-02, -3.2D-01, 5.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000304 1 C py 8 -0.990310 1 C py 9 -0.258073 1 C pz 20 -0.250924 3 H s 3 0.229231 1 C px 7 -0.229124 1 C px 19 0.197914 3 H s Vector 15 Occ=0.000000D+00 E= 9.762302D-01 MO Center= -3.6D-02, -2.9D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.285737 1 C s 2 -0.830002 1 C s 5 -0.760337 1 C pz 19 -0.602604 3 H s 18 -0.472325 2 N pz 15 -0.360283 2 N s 17 0.287123 2 N py 14 -0.282752 2 N pz 20 0.263636 3 H s 9 0.241956 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089142D+00 MO Center= 1.8D-02, 1.4D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150789 2 N px 12 -1.017584 2 N px 7 -0.469565 1 C px 17 -0.261825 2 N py 13 0.231519 2 N py Vector 17 Occ=0.000000D+00 E= 1.090626D+00 MO Center= 3.3D-02, 7.4D-02, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.138629 2 N py 13 -0.996803 2 N py 8 -0.398957 1 C py 2 0.302551 1 C s 16 0.259413 2 N px 9 -0.247570 1 C pz 12 -0.227200 2 N px center of mass -------------- x = -0.01784065 y = -0.25890277 z = -0.12163595 moments of inertia (a.u.) ------------------ 40.948300470508 -0.480892375567 1.642643557320 -0.480892375567 38.290759266058 9.698064055805 1.642643557320 9.698064055805 2.827880498137 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.002855 0.119151 0.119151 -0.241158 1 0 1 0 0.063705 1.779764 1.779764 -3.495822 1 0 0 1 -1.175473 0.964904 0.964904 -3.105282 2 2 0 0 -8.592242 -4.319562 -4.319562 0.046882 2 1 1 0 -0.024134 -0.163480 -0.163480 0.302826 2 1 0 1 0.103803 0.447647 0.447647 -0.791490 2 0 2 0 -8.742862 -5.509748 -5.509748 2.276634 2 0 1 1 0.564571 2.495331 2.495331 -4.426091 2 0 0 2 -6.844606 -15.233254 -15.233254 23.621901 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.080226 -0.615258 1.144913 -0.001662 -0.007930 0.009669 2 N 0.034360 0.027725 -1.003360 0.003336 0.013793 0.013437 3 H -0.000322 0.001649 -2.951241 -0.001675 -0.005863 -0.023106 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.880155 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 148.3 Time prior to 1st pass: 148.3 #quartets = 3.071D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242084 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1290912 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8823346333 -1.17D+02 1.55D-03 8.00D-04 148.7 d= 0,ls=0.0,diis 2 -92.8824970633 -1.62D-04 1.95D-04 1.21D-05 148.7 d= 0,ls=0.0,diis 3 -92.8824984840 -1.42D-06 1.26D-04 1.01D-05 148.8 d= 0,ls=0.0,diis 4 -92.8824991842 -7.00D-07 5.81D-05 3.76D-06 148.8 d= 0,ls=0.0,diis 5 -92.8824996026 -4.18D-07 6.08D-06 2.11D-08 148.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8824996056 -3.02D-09 1.44D-06 1.07D-09 148.9 d= 0,ls=0.0,diis 7 -92.8824996058 -1.67D-10 1.11D-07 2.12D-12 148.9 Total DFT energy = -92.882499605753 One electron energy = -172.550913009209 Coulomb energy = 68.062996790405 Exchange-Corr. energy = -12.572296527975 Nuclear repulsion energy = 24.177713141025 Numeric. integr. density = 14.000001622974 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429025D+01 MO Center= -1.8D-02, -1.4D-01, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.016937D+01 MO Center= -4.2D-02, -3.2D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984645 1 C s Vector 3 Occ=2.000000D+00 E=-9.537168D-01 MO Center= -2.4D-02, -1.9D-01, -2.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612476 2 N s 10 -0.212534 2 N s 11 0.208860 2 N s 5 -0.192502 1 C pz 2 0.156541 1 C s Vector 4 Occ=2.000000D+00 E=-6.667281D-01 MO Center= -1.2D-02, -9.7D-02, -8.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386640 2 N pz 18 0.281312 2 N pz 19 -0.263610 3 H s 15 -0.239506 2 N s 6 0.168056 1 C s Vector 5 Occ=2.000000D+00 E=-3.730587D-01 MO Center= -2.5D-02, -2.0D-01, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.445422 2 N px 12 0.424067 2 N px 3 0.283051 1 C px 7 0.202991 1 C px Vector 6 Occ=2.000000D+00 E=-3.730587D-01 MO Center= -2.5D-02, -2.0D-01, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.439974 2 N py 13 0.418880 2 N py 4 0.279590 1 C py 8 0.200509 1 C py Vector 7 Occ=2.000000D+00 E=-3.000075D-01 MO Center= -4.8D-02, -3.7D-01, 9.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847099 1 C s 5 0.351154 1 C pz 15 -0.340188 2 N s 9 0.172020 1 C pz 1 -0.168031 1 C s Vector 8 Occ=0.000000D+00 E= 3.953322D-02 MO Center= -3.6D-02, -2.8D-01, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.692394 1 C px 16 -0.554570 2 N px 3 0.444519 1 C px 12 -0.323651 2 N px Vector 9 Occ=0.000000D+00 E= 3.953328D-02 MO Center= -3.6D-02, -2.8D-01, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.683938 1 C py 17 -0.547782 2 N py 4 0.439086 1 C py 13 -0.319693 2 N py Vector 10 Occ=0.000000D+00 E= 9.082609D-02 MO Center= 4.9D-03, 3.1D-02, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513977 3 H s 15 -1.076215 2 N s 18 0.646414 2 N pz 14 0.227257 2 N pz 19 0.180679 3 H s 5 -0.163388 1 C pz 6 -0.161237 1 C s Vector 11 Occ=0.000000D+00 E= 4.179928D-01 MO Center= -4.5D-02, -3.5D-01, 7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.313357 1 C s 15 -2.241141 2 N s 9 -2.178349 1 C pz 18 -1.360510 2 N pz 20 -0.505703 3 H s 8 0.337915 1 C py 17 0.211078 2 N py 14 -0.186229 2 N pz Vector 12 Occ=0.000000D+00 E= 6.667986D-01 MO Center= -1.2D-02, -9.6D-02, -8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.968929 3 H s 19 0.900830 3 H s 5 -0.712194 1 C pz 18 -0.498772 2 N pz 6 0.331418 1 C s 2 0.323903 1 C s 15 -0.307446 2 N s 9 0.150196 1 C pz Vector 13 Occ=0.000000D+00 E= 7.399004D-01 MO Center= -4.3D-02, -3.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.030321 1 C py 4 1.016416 1 C py 7 -0.176240 1 C px 3 0.173861 1 C px 9 -0.163520 1 C pz 5 0.161318 1 C pz Vector 14 Occ=0.000000D+00 E= 7.399004D-01 MO Center= -4.3D-02, -3.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.042988 1 C px 3 1.028916 1 C px 8 0.177494 1 C py 4 -0.175066 1 C py Vector 15 Occ=0.000000D+00 E= 9.929340D-01 MO Center= -4.5D-02, -3.4D-01, 7.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.491053 1 C s 2 -0.985000 1 C s 5 -0.771282 1 C pz 18 -0.597244 2 N pz 19 -0.509066 3 H s 15 -0.377449 2 N s 9 0.194290 1 C pz 14 -0.183127 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089421D+00 MO Center= -1.8D-02, -1.4D-01, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.160933 2 N py 13 -1.019758 2 N py 8 -0.486396 1 C py 18 0.183732 2 N pz 16 0.172936 2 N px 14 -0.161389 2 N pz 12 -0.151906 2 N px Vector 17 Occ=0.000000D+00 E= 1.089421D+00 MO Center= -1.8D-02, -1.4D-01, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.175135 2 N px 12 -1.032232 2 N px 7 -0.492336 1 C px 17 -0.174582 2 N py 13 0.153351 2 N py center of mass -------------- x = -0.05284260 y = -0.41118327 z = -0.14464227 moments of inertia (a.u.) ------------------ 39.740863568637 -0.125527706225 0.809115611208 -0.125527706225 38.823690984099 6.020568329613 0.809115611208 6.020568329613 0.950913669650 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.024225 0.367887 0.367887 -0.711548 1 0 1 0 0.182957 2.863366 2.863366 -5.543774 1 0 0 1 -1.178845 1.108656 1.108656 -3.396157 2 2 0 0 -8.519225 -4.282689 -4.282689 0.046154 2 1 1 0 -0.015902 -0.186068 -0.186068 0.356233 2 1 0 1 0.034788 0.171090 0.171090 -0.307392 2 0 2 0 -8.638760 -5.694610 -5.694610 2.750461 2 0 1 1 0.272521 1.253140 1.253140 -2.233759 2 0 0 2 -6.980089 -15.434648 -15.434648 23.889206 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.079637 -0.610185 1.138124 0.000467 0.003530 -0.022747 2 N -0.033983 -0.271551 -1.044788 -0.000444 -0.003434 0.022111 3 H 0.004158 0.018188 -2.911385 -0.000023 -0.000097 0.000637 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882500 string: sum0,sum0_old= 0.26920000322346072 0.25194242338379419 1 F 5.0000000000000010E-002 3 string: s=g and itm reset to 0 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 149.1 Time prior to 1st pass: 149.1 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 242036 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1290669 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9073043728 -1.17D+02 1.30D-04 7.63D-06 149.9 d= 0,ls=0.0,diis 2 -92.9073047352 -3.62D-07 9.10D-05 3.14D-06 149.9 d= 0,ls=0.0,diis 3 -92.9073044989 2.36D-07 5.06D-05 5.35D-06 150.0 d= 0,ls=0.0,diis 4 -92.9073050663 -5.67D-07 5.40D-06 2.99D-08 150.0 d= 0,ls=0.0,diis 5 -92.9073050700 -3.71D-09 3.85D-07 6.51D-11 150.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9073050700 -7.92D-12 3.94D-08 1.65D-12 150.1 d= 0,ls=0.0,diis 7 -92.9073050700 -1.14D-13 8.55D-09 9.63D-15 150.1 Total DFT energy = -92.907305070000 One electron energy = -172.302462257229 Coulomb energy = 67.964795592658 Exchange-Corr. energy = -12.573089038682 Nuclear repulsion energy = 24.003450633252 Numeric. integr. density = 14.000000203385 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427591D+01 MO Center= -3.6D-13, 1.4D-11, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985353 2 N s Vector 2 Occ=2.000000D+00 E=-1.017633D+01 MO Center= 3.6D-12, -2.2D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984573 1 C s Vector 3 Occ=2.000000D+00 E=-9.479621D-01 MO Center= -9.4D-11, 7.1D-11, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608408 2 N s 5 0.213627 1 C pz 14 -0.198802 2 N pz 10 -0.195441 2 N s 11 0.187822 2 N s 2 0.173587 1 C s 18 -0.162272 2 N pz 1 -0.156878 1 C s Vector 4 Occ=2.000000D+00 E=-6.024533D-01 MO Center= -4.7D-10, 6.3D-11, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397464 1 C s 5 -0.308831 1 C pz 19 0.288812 3 H s 9 -0.184935 1 C pz 15 -0.173465 2 N s 20 0.150753 3 H s Vector 5 Occ=2.000000D+00 E=-3.659326D-01 MO Center= -2.4D-16, 4.3D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378514 2 N py 4 0.365313 1 C py 17 0.332709 2 N py 8 0.327705 1 C py Vector 6 Occ=2.000000D+00 E=-3.659326D-01 MO Center= 1.5D-08, -3.2D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378514 2 N px 3 0.365313 1 C px 16 0.332709 2 N px 7 0.327705 1 C px Vector 7 Occ=2.000000D+00 E=-3.652466D-01 MO Center= -1.6D-08, -4.8D-09, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.563638 2 N s 14 0.417550 2 N pz 18 0.360377 2 N pz 5 -0.237789 1 C pz 20 0.154630 3 H s Vector 8 Occ=0.000000D+00 E= 3.341049D-02 MO Center= -2.8D-15, -5.8D-10, -3.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.680560 1 C py 17 -0.646348 2 N py 13 -0.402487 2 N py 4 0.382929 1 C py Vector 9 Occ=0.000000D+00 E= 3.341049D-02 MO Center= -1.9D-09, -6.6D-12, -3.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.680560 1 C px 16 -0.646348 2 N px 12 -0.402487 2 N px 3 0.382929 1 C px Vector 10 Occ=0.000000D+00 E= 1.025230D-01 MO Center= 8.6D-10, 6.2D-10, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.703974 3 H s 6 1.694321 1 C s 9 -0.527442 1 C pz 18 0.256197 2 N pz 5 -0.236782 1 C pz 15 -0.234572 2 N s 19 -0.176198 3 H s 14 0.173288 2 N pz Vector 11 Occ=0.000000D+00 E= 3.659868D-01 MO Center= 2.0D-08, 2.4D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.944175 1 C pz 15 -2.895624 2 N s 20 1.992800 3 H s 6 1.462524 1 C s 18 1.228354 2 N pz 19 -0.340464 3 H s 2 -0.178518 1 C s 5 0.160018 1 C pz Vector 12 Occ=0.000000D+00 E= 6.938138D-01 MO Center= -9.8D-09, -2.4D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.068855 1 C px 3 1.050798 1 C px Vector 13 Occ=0.000000D+00 E= 6.938138D-01 MO Center= -1.7D-14, -7.7D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068855 1 C py 4 1.050798 1 C py Vector 14 Occ=0.000000D+00 E= 8.545709D-01 MO Center= 5.0D-10, -1.9D-10, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.403066 1 C pz 15 -1.055741 2 N s 20 0.983213 3 H s 5 -0.889495 1 C pz 19 0.638182 3 H s 6 -0.326736 1 C s 14 -0.179796 2 N pz Vector 15 Occ=0.000000D+00 E= 1.004883D+00 MO Center= -3.2D-10, -3.0D-10, 9.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.558389 2 N pz 6 1.393976 1 C s 15 -1.361542 2 N s 19 0.872604 3 H s 9 0.804522 1 C pz 5 0.591832 1 C pz 20 -0.541090 3 H s 14 -0.484855 2 N pz 2 0.210877 1 C s 11 -0.164988 2 N s Vector 16 Occ=0.000000D+00 E= 1.138057D+00 MO Center= 2.0D-09, 1.5D-11, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.196914 2 N px 12 -1.043732 2 N px 7 -0.467776 1 C px Vector 17 Occ=0.000000D+00 E= 1.138057D+00 MO Center= 1.4D-14, 5.8D-10, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.196914 2 N py 13 -1.043732 2 N py 8 -0.467776 1 C py center of mass -------------- x = 0.00000000 y = -0.00000000 z = 0.10918289 moments of inertia (a.u.) ------------------ 40.270018084185 -0.000000000000 -0.000000000001 -0.000000000000 40.270018084185 -0.000000000917 -0.000000000001 -0.000000000917 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.071654 -0.540410 -0.540410 0.009165 2 2 0 0 -8.419312 -4.209656 -4.209656 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.419312 -4.209656 -4.209656 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.443353 -16.027274 -16.027274 24.611195 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.941634 0.000000 0.000000 0.029122 2 N 0.000000 0.000000 1.229868 -0.000000 -0.000000 -0.029332 3 H 0.000000 0.000000 -2.950106 -0.000000 -0.000000 0.000210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907305 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 150.3 Time prior to 1st pass: 150.3 #quartets = 3.069D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 201657 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1290436 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9041850146 -1.17D+02 1.29D-03 7.35D-04 151.1 d= 0,ls=0.0,diis 2 -92.9043093387 -1.24D-04 2.28D-04 1.20D-05 151.2 d= 0,ls=0.0,diis 3 -92.9043071888 2.15D-06 1.53D-04 3.84D-05 151.2 d= 0,ls=0.0,diis 4 -92.9043111781 -3.99D-06 2.70D-05 1.09D-06 151.2 d= 0,ls=0.0,diis 5 -92.9043113031 -1.25D-07 4.66D-06 1.36D-08 151.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.9043113049 -1.80D-09 8.37D-07 5.02D-10 151.3 d= 0,ls=0.0,diis 7 -92.9043113050 -7.53D-11 7.67D-08 7.65D-13 151.3 Total DFT energy = -92.904311304958 One electron energy = -172.381426566545 Coulomb energy = 68.003861586763 Exchange-Corr. energy = -12.576250143383 Nuclear repulsion energy = 24.049503818207 Numeric. integr. density = 14.000000480922 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427637D+01 MO Center= 1.2D-02, 9.4D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985204 2 N s Vector 2 Occ=2.000000D+00 E=-1.017551D+01 MO Center= -7.0D-03, -9.3D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984565 1 C s Vector 3 Occ=2.000000D+00 E=-9.484946D-01 MO Center= 4.9D-03, 2.2D-02, 1.5D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595311 2 N s 5 0.209240 1 C pz 14 -0.196374 2 N pz 10 -0.194987 2 N s 11 0.189121 2 N s 2 0.174277 1 C s 1 -0.157055 1 C s 18 -0.154739 2 N pz 6 0.151775 1 C s Vector 4 Occ=2.000000D+00 E=-6.038380D-01 MO Center= -3.7D-03, -4.8D-02, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397901 1 C s 5 -0.310836 1 C pz 19 0.290689 3 H s 15 -0.187458 2 N s 9 -0.177443 1 C pz 20 0.152016 3 H s Vector 5 Occ=2.000000D+00 E=-3.709579D-01 MO Center= 1.7D-02, 1.5D-01, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.406888 2 N s 13 0.311605 2 N py 17 0.273557 2 N py 4 0.246634 1 C py 8 0.233724 1 C py 14 0.228793 2 N pz 18 0.193798 2 N pz 5 -0.172996 1 C pz Vector 6 Occ=2.000000D+00 E=-3.663203D-01 MO Center= 3.1D-03, 4.8D-03, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.377373 2 N px 3 0.363141 1 C px 16 0.332045 2 N px 7 0.325585 1 C px Vector 7 Occ=2.000000D+00 E=-3.609475D-01 MO Center= -3.4D-03, -7.2D-02, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.396860 2 N s 14 0.353007 2 N pz 18 0.304531 2 N pz 4 -0.267028 1 C py 8 -0.226080 1 C py 13 -0.205334 2 N py 17 -0.179395 2 N py 5 -0.163142 1 C pz Vector 8 Occ=0.000000D+00 E= 1.736709D-02 MO Center= -1.0D-02, -1.3D-01, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.583485 1 C py 17 0.582973 2 N py 6 0.546252 1 C s 20 -0.528736 3 H s 13 0.382792 2 N py 4 -0.349983 1 C py 9 -0.186427 1 C pz Vector 9 Occ=0.000000D+00 E= 3.315712D-02 MO Center= 1.3D-03, -1.3D-02, -2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.677898 1 C px 16 -0.642943 2 N px 12 -0.400457 2 N px 3 0.381788 1 C px Vector 10 Occ=0.000000D+00 E= 1.234279D-01 MO Center= 6.8D-03, 7.0D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.681295 3 H s 6 1.644649 1 C s 9 -0.513813 1 C pz 8 0.380298 1 C py 18 0.295450 2 N pz 15 -0.271835 2 N s 5 -0.239726 1 C pz 17 -0.234055 2 N py 14 0.172284 2 N pz Vector 11 Occ=0.000000D+00 E= 3.618639D-01 MO Center= 7.1D-03, 5.9D-02, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.859827 1 C pz 15 -2.844885 2 N s 20 1.885012 3 H s 6 1.468709 1 C s 18 1.181370 2 N pz 19 -0.312258 3 H s 8 0.307423 1 C py 17 0.258603 2 N py 2 -0.169533 1 C s 5 0.152180 1 C pz Vector 12 Occ=0.000000D+00 E= 6.940736D-01 MO Center= -8.0D-03, -1.0D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.063995 1 C px 3 1.046239 1 C px Vector 13 Occ=0.000000D+00 E= 6.984651D-01 MO Center= -2.2D-02, -2.5D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.044673 1 C py 8 -1.042042 1 C py 9 0.244460 1 C pz 20 0.242989 3 H s 15 -0.168739 2 N s Vector 14 Occ=0.000000D+00 E= 8.392600D-01 MO Center= -2.0D-02, -2.3D-01, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.298757 1 C pz 15 -1.010270 2 N s 20 0.880844 3 H s 5 -0.820220 1 C pz 19 0.702917 3 H s 6 -0.348962 1 C s 14 -0.205366 2 N pz Vector 15 Occ=0.000000D+00 E= 9.947558D-01 MO Center= 6.5D-03, 4.2D-02, 6.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.513905 2 N pz 6 1.325317 1 C s 15 -1.236978 2 N s 19 0.825897 3 H s 5 0.680816 1 C pz 20 -0.638071 3 H s 9 0.544643 1 C pz 14 -0.443282 2 N pz 2 0.281872 1 C s Vector 16 Occ=0.000000D+00 E= 1.137505D+00 MO Center= 1.3D-02, 9.7D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.191914 2 N px 12 -1.039117 2 N px 7 -0.466414 1 C px Vector 17 Occ=0.000000D+00 E= 1.142518D+00 MO Center= 2.6D-02, 2.4D-01, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.153290 2 N py 13 -1.006512 2 N py 8 -0.404400 1 C py 6 0.398816 1 C s 9 0.370239 1 C pz 2 -0.271514 1 C s 14 -0.208330 2 N pz 15 -0.200451 2 N s 5 -0.162729 1 C pz 18 0.151432 2 N pz center of mass -------------- x = 0.00616372 y = 0.01381882 z = 0.06993605 moments of inertia (a.u.) ------------------ 40.011791757525 -0.083685793735 -0.524966923218 -0.083685793735 39.208813305620 -4.949125631435 -0.524966923218 -4.949125631435 0.820283551340 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.004662 -0.043924 -0.043924 0.083186 1 0 1 0 -0.031620 -0.108965 -0.108965 0.186310 1 0 0 1 -1.055026 -0.267117 -0.267117 -0.520791 2 2 0 0 -8.417536 -4.211187 -4.211187 0.004839 2 1 1 0 -0.002048 -0.022517 -0.022517 0.042987 2 1 0 1 -0.022460 -0.145394 -0.145394 0.268328 2 0 2 0 -8.434066 -4.421206 -4.421206 0.408346 2 0 1 1 -0.205059 -1.346244 -1.346244 2.487429 2 0 0 2 -7.387713 -15.684602 -15.684602 23.981490 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.013255 -0.176466 -0.966561 -0.001404 -0.015476 0.023736 2 N 0.023251 0.177886 1.175524 0.000413 0.005003 -0.032986 3 H -0.000044 -0.000092 -2.950094 0.000991 0.010473 0.009251 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904311 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 151.5 Time prior to 1st pass: 151.5 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241953 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 921602 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8964143887 -1.17D+02 2.51D-03 2.47D-03 152.4 d= 0,ls=0.0,diis 2 -92.8968852265 -4.71D-04 4.07D-04 4.45D-05 152.5 d= 0,ls=0.0,diis 3 -92.8968830003 2.23D-06 2.76D-04 9.22D-05 152.5 d= 0,ls=0.0,diis 4 -92.8968912724 -8.27D-06 8.86D-05 1.47D-05 152.5 d= 0,ls=0.0,diis 5 -92.8968929227 -1.65D-06 1.29D-05 1.19D-07 152.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968929393 -1.66D-08 1.87D-06 1.64D-09 152.6 d= 0,ls=0.0,diis 7 -92.8968929397 -3.39D-10 2.59D-07 7.82D-12 152.6 Total DFT energy = -92.896892939671 One electron energy = -171.754395980819 Coulomb energy = 67.676043522520 Exchange-Corr. energy = -12.553300367737 Nuclear repulsion energy = 23.734759886366 Numeric. integr. density = 14.000000148994 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428277D+01 MO Center= 2.4D-02, 1.9D-01, 5.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984918 2 N s Vector 2 Occ=2.000000D+00 E=-1.017968D+01 MO Center= -1.4D-02, -1.9D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984584 1 C s Vector 3 Occ=2.000000D+00 E=-9.425700D-01 MO Center= 9.5D-03, 4.5D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570242 2 N s 10 -0.193432 2 N s 5 0.192224 1 C pz 11 0.191342 2 N s 14 -0.185758 2 N pz 2 0.174563 1 C s 6 0.165116 1 C s 1 -0.155079 1 C s Vector 4 Occ=2.000000D+00 E=-6.009480D-01 MO Center= -7.0D-03, -9.2D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405493 1 C s 5 -0.308845 1 C pz 19 0.289652 3 H s 15 -0.231706 2 N s 9 -0.164468 1 C pz 20 0.156421 3 H s Vector 5 Occ=2.000000D+00 E=-3.763411D-01 MO Center= 2.7D-02, 2.2D-01, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.482766 2 N s 13 0.306148 2 N py 17 0.268570 2 N py 14 0.232119 2 N pz 5 -0.208837 1 C pz 6 -0.198793 1 C s 18 0.192065 2 N pz 8 0.186122 1 C py 4 0.174112 1 C py Vector 6 Occ=2.000000D+00 E=-3.627321D-01 MO Center= 6.2D-03, 1.1D-02, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378483 2 N px 3 0.358669 1 C px 16 0.338304 2 N px 7 0.326690 1 C px Vector 7 Occ=2.000000D+00 E=-3.548017D-01 MO Center= -9.0D-04, -7.5D-02, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.356548 2 N pz 15 0.319429 2 N s 4 -0.316031 1 C py 18 0.305171 2 N pz 8 -0.267469 1 C py 13 -0.195367 2 N py 17 -0.175643 2 N py Vector 8 Occ=0.000000D+00 E=-1.587987D-02 MO Center= -1.1D-02, -1.6D-01, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.663167 1 C s 20 -0.604007 3 H s 17 0.519358 2 N py 8 -0.472995 1 C py 13 0.375627 2 N py 4 -0.324944 1 C py 9 -0.194231 1 C pz 19 -0.154225 3 H s Vector 9 Occ=0.000000D+00 E= 2.518744D-02 MO Center= 2.3D-03, -2.7D-02, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664884 1 C px 16 -0.629055 2 N px 12 -0.399750 2 N px 3 0.386830 1 C px Vector 10 Occ=0.000000D+00 E= 1.485004D-01 MO Center= 5.4D-03, 5.2D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.738017 3 H s 6 1.606828 1 C s 9 -0.558866 1 C pz 8 0.547677 1 C py 18 0.353442 2 N pz 15 -0.300828 2 N s 17 -0.265217 2 N py 5 -0.260468 1 C pz 4 0.187825 1 C py 14 0.174550 2 N pz Vector 11 Occ=0.000000D+00 E= 3.536994D-01 MO Center= 5.0D-03, 1.8D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.636443 2 N s 9 2.577551 1 C pz 20 1.533134 3 H s 6 1.482020 1 C s 18 1.080949 2 N pz 8 0.590130 1 C py 17 0.463317 2 N py 19 -0.235511 3 H s Vector 12 Occ=0.000000D+00 E= 6.958978D-01 MO Center= -1.6D-02, -2.1D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.065933 1 C px 3 1.046719 1 C px Vector 13 Occ=0.000000D+00 E= 7.114615D-01 MO Center= -3.8D-02, -4.5D-01, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.043977 1 C py 8 -0.994625 1 C py 9 0.478224 1 C pz 20 0.429089 3 H s 15 -0.302403 2 N s 6 0.232996 1 C s 18 0.210031 2 N pz 17 0.196465 2 N py Vector 14 Occ=0.000000D+00 E= 8.091637D-01 MO Center= -2.7D-02, -3.2D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.915740 1 C pz 19 0.782689 3 H s 15 -0.750668 2 N s 5 -0.728788 1 C pz 20 0.579720 3 H s 6 -0.404788 1 C s 14 -0.249087 2 N pz 13 0.195336 2 N py Vector 15 Occ=0.000000D+00 E= 9.647671D-01 MO Center= 1.1D-02, 7.2D-02, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.245246 2 N pz 6 1.073708 1 C s 15 -0.906129 2 N s 20 -0.836769 3 H s 5 0.829358 1 C pz 19 0.819515 3 H s 2 0.377492 1 C s 14 -0.276549 2 N pz 17 0.240987 2 N py 8 0.191028 1 C py Vector 16 Occ=0.000000D+00 E= 1.132703D+00 MO Center= 2.5D-02, 1.9D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.184280 2 N px 12 -1.038308 2 N px 7 -0.453774 1 C px Vector 17 Occ=0.000000D+00 E= 1.138777D+00 MO Center= 4.1D-02, 3.6D-01, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032444 2 N py 13 -0.922253 2 N py 6 0.746355 1 C s 14 -0.461580 2 N pz 9 0.455657 1 C pz 18 0.432529 2 N pz 2 -0.390726 1 C s 15 -0.311713 2 N s 5 -0.232579 1 C pz 8 -0.206586 1 C py center of mass -------------- x = 0.01194018 y = 0.02582481 z = 0.02675133 moments of inertia (a.u.) ------------------ 40.782121028454 -0.330184379332 -1.016918120863 -0.330184379332 37.604796831195 -9.612212779621 -1.016918120863 -9.612212779621 3.245407717751 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.008372 -0.084739 -0.084739 0.161107 1 0 1 0 -0.054390 -0.201263 -0.201263 0.348137 1 0 0 1 -1.017577 0.043158 0.043158 -1.103894 2 2 0 0 -8.480900 -4.249922 -4.249922 0.018943 2 1 1 0 -0.007939 -0.088586 -0.088586 0.169232 2 1 0 1 -0.041462 -0.277197 -0.277197 0.512932 2 0 2 0 -8.546342 -5.080421 -5.080421 1.614500 2 0 1 1 -0.382746 -2.598937 -2.598937 4.815128 2 0 0 2 -7.317304 -15.213902 -15.213902 23.110500 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.026588 -0.352749 -0.984697 -0.003543 -0.037544 -0.014742 2 N 0.045828 0.352118 1.107762 0.001842 0.019693 0.002621 3 H -0.000162 -0.000198 -2.950048 0.001701 0.017852 0.012121 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.896893 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 152.8 Time prior to 1st pass: 152.8 #quartets = 3.070D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 172785 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 921369 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8837646984 -1.17D+02 3.57D-03 4.98D-03 153.0 d= 0,ls=0.0,diis 2 -92.8847562770 -9.92D-04 4.64D-04 7.80D-05 153.0 d= 0,ls=0.0,diis 3 -92.8847683576 -1.21D-05 2.30D-04 2.86D-05 153.0 d= 0,ls=0.0,diis 4 -92.8847685855 -2.28D-07 1.25D-04 2.81D-05 153.1 d= 0,ls=0.0,diis 5 -92.8847715812 -3.00D-06 2.53D-05 8.23D-07 153.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8847716834 -1.02D-07 3.27D-06 4.13D-09 153.2 d= 0,ls=0.0,diis 7 -92.8847716843 -9.18D-10 5.13D-07 3.15D-11 153.2 Total DFT energy = -92.884771684341 One electron energy = -171.825908158050 Coulomb energy = 67.712432075618 Exchange-Corr. energy = -12.546296877431 Nuclear repulsion energy = 23.775001275522 Numeric. integr. density = 13.999999446973 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428328D+01 MO Center= 3.2D-02, 2.4D-01, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984768 2 N s Vector 2 Occ=2.000000D+00 E=-1.017958D+01 MO Center= -2.2D-02, -2.9D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984609 1 C s Vector 3 Occ=2.000000D+00 E=-9.488176D-01 MO Center= 1.1D-02, 4.0D-02, 8.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546346 2 N s 10 -0.192617 2 N s 11 0.193278 2 N s 5 0.177054 1 C pz 2 0.176106 1 C s 14 -0.175904 2 N pz 6 0.163622 1 C s 1 -0.155343 1 C s Vector 4 Occ=2.000000D+00 E=-5.842294D-01 MO Center= -1.1D-02, -1.4D-01, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418765 1 C s 5 -0.305826 1 C pz 15 -0.281623 2 N s 19 0.282874 3 H s 20 0.167294 3 H s 9 -0.158797 1 C pz Vector 5 Occ=2.000000D+00 E=-3.821753D-01 MO Center= 2.7D-02, 2.1D-01, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462107 2 N s 13 0.339860 2 N py 17 0.297652 2 N py 6 -0.232617 1 C s 5 -0.204735 1 C pz 8 0.193476 1 C py 4 0.172107 1 C py 14 0.153989 2 N pz Vector 6 Occ=2.000000D+00 E=-3.652304D-01 MO Center= 6.7D-03, -3.6D-03, 4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.381648 2 N px 3 0.355925 1 C px 16 0.342594 2 N px 7 0.320629 1 C px Vector 7 Occ=2.000000D+00 E=-3.507016D-01 MO Center= 2.8D-03, -6.1D-02, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401892 2 N pz 15 0.345946 2 N s 18 0.341551 2 N pz 4 -0.317912 1 C py 8 -0.253440 1 C py Vector 8 Occ=0.000000D+00 E=-4.191845D-02 MO Center= -1.1D-02, -1.7D-01, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.704946 1 C s 20 -0.617830 3 H s 17 0.471342 2 N py 8 -0.379030 1 C py 13 0.362330 2 N py 4 -0.294660 1 C py 19 -0.185178 3 H s 9 -0.164464 1 C pz 18 -0.158853 2 N pz Vector 9 Occ=0.000000D+00 E= 2.777243D-02 MO Center= 3.0D-04, -6.8D-02, -7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.670896 1 C px 16 -0.628431 2 N px 12 -0.397760 2 N px 3 0.389011 1 C px Vector 10 Occ=0.000000D+00 E= 1.630845D-01 MO Center= 2.3D-03, 1.7D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.766855 3 H s 6 -1.456519 1 C s 9 0.682985 1 C pz 8 -0.645769 1 C py 18 -0.374604 2 N pz 5 0.301110 1 C pz 17 0.286594 2 N py 15 0.250356 2 N s 4 -0.213438 1 C py 14 -0.163882 2 N pz Vector 11 Occ=0.000000D+00 E= 3.468108D-01 MO Center= -1.1D-02, -1.7D-01, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.551170 2 N s 9 -2.246299 1 C pz 6 -1.738400 1 C s 18 -0.961740 2 N pz 20 -0.953226 3 H s 8 -0.884262 1 C py 17 -0.603112 2 N py Vector 12 Occ=0.000000D+00 E= 6.964534D-01 MO Center= -2.5D-02, -3.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.064444 1 C px 3 1.046613 1 C px Vector 13 Occ=0.000000D+00 E= 7.252467D-01 MO Center= -5.0D-02, -6.0D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.022778 1 C py 8 -0.955040 1 C py 9 0.799682 1 C pz 20 0.542630 3 H s 15 -0.414921 2 N s 17 0.264722 2 N py 6 0.246293 1 C s 18 0.225539 2 N pz 5 -0.172090 1 C pz 2 -0.162845 1 C s Vector 14 Occ=0.000000D+00 E= 8.120286D-01 MO Center= -2.1D-02, -2.6D-01, -8.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.224646 1 C pz 19 0.916549 3 H s 5 -0.604598 1 C pz 6 -0.590849 1 C s 14 -0.259111 2 N pz 18 -0.251460 2 N pz 4 -0.218999 1 C py 15 -0.213276 2 N s 13 0.207879 2 N py Vector 15 Occ=0.000000D+00 E= 9.250994D-01 MO Center= 1.0D-02, 5.9D-02, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.123809 1 C s 20 -1.052599 3 H s 18 1.045130 2 N pz 5 0.918006 1 C pz 19 0.763339 3 H s 15 -0.730895 2 N s 17 0.391527 2 N py 9 -0.333034 1 C pz 2 0.318468 1 C s 8 0.215402 1 C py Vector 16 Occ=0.000000D+00 E= 1.131497D+00 MO Center= 3.2D-02, 2.5D-01, 5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187529 2 N px 12 -1.038058 2 N px 7 -0.460679 1 C px Vector 17 Occ=0.000000D+00 E= 1.142835D+00 MO Center= 4.7D-02, 4.2D-01, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.997345 2 N py 13 0.909406 2 N py 6 -0.743000 1 C s 14 0.522935 2 N pz 9 -0.509256 1 C pz 18 -0.473005 2 N pz 2 0.343811 1 C s 15 0.327054 2 N s 5 0.290789 1 C pz center of mass -------------- x = 0.01231066 y = -0.00553612 z = -0.02457183 moments of inertia (a.u.) ------------------ 40.122613576793 -0.668555823724 -1.321134011226 -0.668555823724 33.529883955867 -12.757959462215 -1.321134011226 -12.757959462215 6.727316046439 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009850 -0.087938 -0.087938 0.166025 1 0 1 0 -0.059835 0.007814 0.007814 -0.075463 1 0 0 1 -0.972333 0.412189 0.412189 -1.796710 2 2 0 0 -8.515906 -4.275797 -4.275797 0.035688 2 1 1 0 -0.018185 -0.175750 -0.175750 0.333315 2 1 0 1 -0.058595 -0.357705 -0.357705 0.656816 2 0 2 0 -8.675948 -6.003022 -6.003022 3.330097 2 0 1 1 -0.564580 -3.472325 -3.472325 6.380071 2 0 0 2 -7.219114 -14.136787 -14.136787 21.054460 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.042086 -0.552447 -0.959853 -0.003898 -0.044044 0.032346 2 N 0.059833 0.462742 0.987453 0.001226 0.014640 -0.026216 3 H -0.000290 0.000030 -2.949763 0.002672 0.029403 -0.006130 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884772 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 153.4 Time prior to 1st pass: 153.4 #quartets = 3.070D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241842 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612082 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8660395737 -1.16D+02 4.73D-03 8.32D-03 153.7 d= 0,ls=0.0,diis 2 -92.8677178969 -1.68D-03 6.82D-04 1.60D-04 153.7 d= 0,ls=0.0,diis 3 -92.8677420738 -2.42D-05 2.96D-04 5.13D-05 153.8 d= 0,ls=0.0,diis 4 -92.8677451571 -3.08D-06 1.49D-04 2.92D-05 153.8 d= 0,ls=0.0,diis 5 -92.8677479609 -2.80D-06 4.86D-05 3.77D-06 153.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8677484082 -4.47D-07 5.14D-06 9.34D-09 153.9 d= 0,ls=0.0,diis 7 -92.8677484103 -2.14D-09 7.92D-07 7.43D-11 153.9 Total DFT energy = -92.867748410295 One electron energy = -171.472996481718 Coulomb energy = 67.525764726445 Exchange-Corr. energy = -12.523561587333 Nuclear repulsion energy = 23.603044932312 Numeric. integr. density = 13.999999320075 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428796D+01 MO Center= 3.8D-02, 3.0D-01, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984728 2 N s Vector 2 Occ=2.000000D+00 E=-1.018266D+01 MO Center= -3.0D-02, -4.0D-01, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984674 1 C s Vector 3 Occ=2.000000D+00 E=-9.529022D-01 MO Center= 1.2D-02, 3.2D-02, 4.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531881 2 N s 11 0.193952 2 N s 10 -0.191710 2 N s 2 0.175835 1 C s 6 0.162808 1 C s 14 -0.160277 2 N pz 5 0.155135 1 C pz 1 -0.153913 1 C s Vector 4 Occ=2.000000D+00 E=-5.639830D-01 MO Center= -1.3D-02, -1.8D-01, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.434195 1 C s 15 -0.344012 2 N s 5 -0.297342 1 C pz 19 0.271838 3 H s 20 0.178479 3 H s 9 -0.156666 1 C pz Vector 5 Occ=2.000000D+00 E=-3.885006D-01 MO Center= 2.9D-02, 2.1D-01, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.463947 2 N s 13 0.352428 2 N py 17 0.309825 2 N py 6 -0.266083 1 C s 5 -0.211384 1 C pz 8 0.175977 1 C py Vector 6 Occ=2.000000D+00 E=-3.660263D-01 MO Center= 7.3D-03, -1.5D-02, 3.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.385506 2 N px 3 0.350603 1 C px 16 0.350674 2 N px 7 0.314651 1 C px Vector 7 Occ=2.000000D+00 E=-3.454669D-01 MO Center= 1.9D-03, -8.8D-02, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412736 2 N pz 18 0.357806 2 N pz 4 -0.333094 1 C py 15 0.322623 2 N s 8 -0.250843 1 C py 6 0.178942 1 C s Vector 8 Occ=0.000000D+00 E=-6.667234D-02 MO Center= -8.1D-03, -1.6D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685588 1 C s 20 -0.599566 3 H s 17 0.427343 2 N py 13 0.341747 2 N py 8 -0.303397 1 C py 4 -0.266527 1 C py 18 -0.225289 2 N pz 19 -0.204844 3 H s 14 -0.161726 2 N pz Vector 9 Occ=0.000000D+00 E= 2.604393D-02 MO Center= -2.4D-03, -1.1D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.669205 1 C px 16 -0.619433 2 N px 3 0.394475 1 C px 12 -0.395234 2 N px Vector 10 Occ=0.000000D+00 E= 1.581615D-01 MO Center= -3.4D-04, -2.0D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.702176 3 H s 6 -1.202862 1 C s 9 0.830619 1 C pz 8 -0.628974 1 C py 18 -0.364498 2 N pz 5 0.339345 1 C pz 17 0.286868 2 N py 4 -0.222112 1 C py 14 -0.153190 2 N pz Vector 11 Occ=0.000000D+00 E= 3.424082D-01 MO Center= -3.1D-02, -4.0D-01, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.450073 2 N s 6 -1.993051 1 C s 9 -1.836758 1 C pz 8 -1.190381 1 C py 18 -0.864175 2 N pz 17 -0.702327 2 N py 20 -0.332579 3 H s Vector 12 Occ=0.000000D+00 E= 6.978232D-01 MO Center= -3.4D-02, -4.3D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.063999 1 C px 3 1.046421 1 C px Vector 13 Occ=0.000000D+00 E= 7.354732D-01 MO Center= -5.8D-02, -7.1D-01, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.989980 1 C py 8 -0.951681 1 C py 9 0.876898 1 C pz 20 0.532561 3 H s 15 -0.314686 2 N s 5 -0.286691 1 C pz 17 0.286017 2 N py 2 -0.170147 1 C s 6 0.170912 1 C s 18 0.154808 2 N pz Vector 14 Occ=0.000000D+00 E= 8.373129D-01 MO Center= -9.5D-03, -1.4D-01, -9.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.997962 3 H s 6 -0.710356 1 C s 9 0.673150 1 C pz 5 -0.508918 1 C pz 18 -0.370389 2 N pz 4 -0.323589 1 C py 17 -0.320239 2 N py 20 -0.314542 3 H s 14 -0.257468 2 N pz 15 0.228517 2 N s Vector 15 Occ=0.000000D+00 E= 8.813500D-01 MO Center= 5.1D-03, -4.5D-03, -5.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.131818 3 H s 6 1.084466 1 C s 5 0.948190 1 C pz 18 0.817152 2 N pz 19 0.711629 3 H s 9 -0.588726 1 C pz 15 -0.575092 2 N s 17 0.459522 2 N py 4 0.249447 1 C py 2 0.239822 1 C s Vector 16 Occ=0.000000D+00 E= 1.127439D+00 MO Center= 3.9D-02, 3.0D-01, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.186438 2 N px 12 -1.037193 2 N px 7 -0.460947 1 C px Vector 17 Occ=0.000000D+00 E= 1.137511D+00 MO Center= 5.5D-02, 4.8D-01, 5.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.944897 2 N py 13 -0.851539 2 N py 6 0.747463 1 C s 18 0.690203 2 N pz 14 -0.653044 2 N pz 9 0.447660 1 C pz 15 -0.380632 2 N s 5 -0.264497 1 C pz 2 -0.178776 1 C s 4 -0.150115 1 C py center of mass -------------- x = 0.01190764 y = -0.04146348 z = -0.07507640 moments of inertia (a.u.) ------------------ 40.082401384349 -1.097554009964 -1.525250531421 -1.097554009964 29.108277765703 -14.891738100534 -1.525250531421 -14.891738100534 11.192072131221 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009579 -0.085032 -0.085032 0.160485 1 0 1 0 -0.048567 0.256119 0.256119 -0.560805 1 0 0 1 -0.913925 0.782259 0.782259 -2.478443 2 2 0 0 -8.593152 -4.324773 -4.324773 0.056394 2 1 1 0 -0.034894 -0.288470 -0.288470 0.542047 2 1 0 1 -0.074906 -0.413009 -0.413009 0.751112 2 0 2 0 -8.916251 -7.240268 -7.240268 5.564284 2 0 1 1 -0.748836 -4.117947 -4.117947 7.487059 2 0 0 2 -7.106991 -12.998631 -12.998631 18.890271 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.057493 -0.748260 -0.919300 -0.004751 -0.055367 0.055806 2 N 0.072270 0.561239 0.855260 0.001082 0.013814 -0.032226 3 H -0.000448 0.000078 -2.949459 0.003669 0.041553 -0.023580 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.867748 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 154.1 Time prior to 1st pass: 154.1 #quartets = 3.071D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241808 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1074583 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8435260114 -1.17D+02 5.98D-03 1.31D-02 155.4 d= 0,ls=0.0,diis 2 -92.8460929901 -2.57D-03 1.00D-03 2.89D-04 155.5 d= 0,ls=0.0,diis 3 -92.8461257300 -3.27D-05 5.25D-04 1.65D-04 155.5 d= 0,ls=0.0,diis 4 -92.8461317651 -6.04D-06 2.69D-04 1.22D-04 155.5 d= 0,ls=0.0,diis 5 -92.8461448387 -1.31D-05 6.17D-05 3.60D-06 155.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8461453162 -4.77D-07 7.42D-06 2.01D-08 155.6 d= 0,ls=0.0,diis 7 -92.8461453207 -4.55D-09 1.07D-06 1.43D-10 155.6 Total DFT energy = -92.846145320713 One electron energy = -171.581004142463 Coulomb energy = 67.575585361999 Exchange-Corr. energy = -12.514187819589 Nuclear repulsion energy = 23.673461279340 Numeric. integr. density = 14.000000035080 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428939D+01 MO Center= 4.6D-02, 3.6D-01, 3.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984763 2 N s Vector 2 Occ=2.000000D+00 E=-1.018302D+01 MO Center= -3.6D-02, -4.7D-01, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984708 1 C s Vector 3 Occ=2.000000D+00 E=-9.643407D-01 MO Center= 1.4D-02, 3.6D-02, 2.7D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523648 2 N s 11 0.194054 2 N s 10 -0.191618 2 N s 2 0.175865 1 C s 4 0.162242 1 C py 1 -0.153640 1 C s 6 0.153181 1 C s Vector 4 Occ=2.000000D+00 E=-5.408465D-01 MO Center= -1.3D-02, -1.9D-01, -8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.438873 1 C s 15 -0.394059 2 N s 5 -0.290208 1 C pz 19 0.258815 3 H s 20 0.194931 3 H s 9 -0.160957 1 C pz Vector 5 Occ=2.000000D+00 E=-3.950663D-01 MO Center= 3.3D-02, 2.2D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466643 2 N s 13 0.359568 2 N py 17 0.314766 2 N py 6 -0.305277 1 C s 5 -0.208680 1 C pz 8 0.157129 1 C py Vector 6 Occ=2.000000D+00 E=-3.707100D-01 MO Center= 1.0D-02, -7.2D-03, 1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.389833 2 N px 16 0.356567 2 N px 3 0.347207 1 C px 7 0.304969 1 C px Vector 7 Occ=2.000000D+00 E=-3.413983D-01 MO Center= 2.7D-03, -1.0D-01, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.404320 2 N pz 18 0.363121 2 N pz 4 -0.347682 1 C py 15 0.291341 2 N s 6 0.272922 1 C s 8 -0.232097 1 C py Vector 8 Occ=0.000000D+00 E=-8.264272D-02 MO Center= -3.0D-03, -1.2D-01, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.657605 1 C s 20 -0.616425 3 H s 17 0.371486 2 N py 13 0.302466 2 N py 18 -0.292544 2 N pz 8 -0.244260 1 C py 4 -0.232883 1 C py 14 -0.226523 2 N pz 19 -0.223788 3 H s Vector 9 Occ=0.000000D+00 E= 3.058502D-02 MO Center= -3.3D-03, -1.5D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.677163 1 C px 16 -0.618627 2 N px 3 0.398314 1 C px 12 -0.392517 2 N px Vector 10 Occ=0.000000D+00 E= 1.383314D-01 MO Center= -4.0D-03, -8.2D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.492135 3 H s 6 -0.904031 1 C s 9 0.908177 1 C pz 8 -0.541430 1 C py 5 0.374325 1 C pz 18 -0.372397 2 N pz 17 0.277664 2 N py 4 -0.213772 1 C py 14 -0.157947 2 N pz Vector 11 Occ=0.000000D+00 E= 3.470719D-01 MO Center= -4.5D-02, -5.6D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.457252 2 N s 6 2.235553 1 C s 8 1.511404 1 C py 9 1.463192 1 C pz 17 0.801468 2 N py 18 0.754778 2 N pz 7 0.150059 1 C px Vector 12 Occ=0.000000D+00 E= 6.982660D-01 MO Center= -4.0D-02, -5.1D-01, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.061697 1 C px 3 1.045252 1 C px Vector 13 Occ=0.000000D+00 E= 7.428575D-01 MO Center= -6.5D-02, -8.1D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.937613 1 C py 9 0.932882 1 C pz 8 -0.918785 1 C py 20 0.608111 3 H s 5 -0.447586 1 C pz 17 0.273638 2 N py 15 -0.201320 2 N s 2 -0.188401 1 C s Vector 14 Occ=0.000000D+00 E= 8.492145D-01 MO Center= 7.3D-03, 4.1D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.208428 3 H s 19 -0.970038 3 H s 6 -0.858915 1 C s 5 -0.694521 1 C pz 18 -0.506348 2 N pz 9 0.453183 1 C pz 17 -0.397552 2 N py 15 0.387212 2 N s 4 -0.310296 1 C py Vector 15 Occ=0.000000D+00 E= 8.741013D-01 MO Center= 5.1D-04, -7.5D-02, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.139193 1 C s 19 -0.781730 3 H s 15 -0.736514 2 N s 5 0.717613 1 C pz 17 0.695198 2 N py 18 0.669381 2 N pz 9 -0.542244 1 C pz 4 0.440302 1 C py 8 0.320000 1 C py 14 0.181947 2 N pz Vector 16 Occ=0.000000D+00 E= 1.125592D+00 MO Center= 4.7D-02, 3.6D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.191711 2 N px 12 -1.036393 2 N px 7 -0.473276 1 C px Vector 17 Occ=0.000000D+00 E= 1.133372D+00 MO Center= 4.2D-02, 3.0D-01, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.246354 2 N pz 14 -1.012876 2 N pz 8 0.452321 1 C py 2 0.334248 1 C s 15 -0.305044 2 N s 19 -0.225498 3 H s 20 0.218056 3 H s 6 0.196529 1 C s 4 -0.175975 1 C py center of mass -------------- x = 0.01547794 y = -0.04797437 z = -0.12259939 moments of inertia (a.u.) ------------------ 39.230495730157 -1.570424246328 -1.579639886836 -1.570424246328 23.567213406868 -15.283999380299 -1.579639886836 -15.283999380299 15.975976794506 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010036 -0.109351 -0.109351 0.208666 1 0 1 0 -0.041764 0.303537 0.303537 -0.648839 1 0 0 1 -0.856640 1.131659 1.131659 -3.119958 2 2 0 0 -8.650611 -4.366004 -4.366004 0.081397 2 1 1 0 -0.062405 -0.418749 -0.418749 0.775093 2 1 0 1 -0.089434 -0.427114 -0.427114 0.764794 2 0 2 0 -9.239415 -8.589810 -8.589810 7.940205 2 0 1 1 -0.911628 -4.316015 -4.316015 7.720402 2 0 0 2 -6.909369 -11.566188 -11.566188 16.223007 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.067596 -0.892349 -0.834743 -0.002508 -0.035027 0.100441 2 N 0.087816 0.672148 0.691122 -0.001897 -0.015713 -0.061931 3 H -0.000475 0.000218 -2.949354 0.004405 0.050740 -0.038510 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 6 energy= -92.846145 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 155.8 Time prior to 1st pass: 155.8 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241759 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611525 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8196463140 -1.16D+02 7.16D-03 1.79D-02 156.8 d= 0,ls=0.0,diis 2 -92.8231344649 -3.49D-03 1.47D-03 5.02D-04 156.9 d= 0,ls=0.0,diis 3 -92.8231353749 -9.10D-07 9.42D-04 7.39D-04 156.9 d= 0,ls=0.0,diis 4 -92.8231848148 -4.94D-05 4.30D-04 2.98D-04 156.9 d= 0,ls=0.0,diis 5 -92.8232182140 -3.34D-05 7.89D-05 3.24D-06 157.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8232187387 -5.25D-07 1.08D-05 4.16D-08 157.0 d= 0,ls=0.0,diis 7 -92.8232187484 -9.69D-09 1.66D-06 3.58D-10 157.1 Total DFT energy = -92.823218748434 One electron energy = -171.389805549131 Coulomb energy = 67.465889415320 Exchange-Corr. energy = -12.496713106353 Nuclear repulsion energy = 23.597410491729 Numeric. integr. density = 13.999999294515 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429423D+01 MO Center= 5.4D-02, 4.1D-01, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984780 2 N s Vector 2 Occ=2.000000D+00 E=-1.018526D+01 MO Center= -4.0D-02, -5.4D-01, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984738 1 C s Vector 3 Occ=2.000000D+00 E=-9.733643D-01 MO Center= 1.7D-02, 4.3D-02, -3.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523097 2 N s 11 0.193404 2 N s 10 -0.191606 2 N s 4 0.184761 1 C py 2 0.174498 1 C s 13 -0.156924 2 N py 1 -0.152041 1 C s Vector 4 Occ=2.000000D+00 E=-5.198871D-01 MO Center= -1.1D-02, -1.8D-01, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.434390 2 N s 6 0.427917 1 C s 5 -0.280295 1 C pz 19 0.245226 3 H s 20 0.213053 3 H s 9 -0.167376 1 C pz Vector 5 Occ=2.000000D+00 E=-4.030936D-01 MO Center= 3.9D-02, 2.6D-01, 9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.487830 2 N s 13 0.358853 2 N py 6 -0.345653 1 C s 17 0.307464 2 N py 5 -0.204125 1 C pz Vector 6 Occ=2.000000D+00 E=-3.739675D-01 MO Center= 1.4D-02, 8.1D-03, -6.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.394427 2 N px 16 0.364912 2 N px 3 0.342045 1 C px 7 0.295925 1 C px Vector 7 Occ=2.000000D+00 E=-3.362607D-01 MO Center= -1.6D-03, -1.7D-01, 6.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.380688 1 C s 14 -0.370665 2 N pz 4 0.365399 1 C py 18 -0.350581 2 N pz 15 -0.227674 2 N s 8 0.214118 1 C py Vector 8 Occ=0.000000D+00 E=-9.581814D-02 MO Center= 3.2D-03, -5.7D-02, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.642666 3 H s 6 0.604837 1 C s 18 -0.354781 2 N pz 17 0.304706 2 N py 14 -0.283345 2 N pz 13 0.251521 2 N py 19 -0.241449 3 H s 4 -0.196722 1 C py 8 -0.194848 1 C py Vector 9 Occ=0.000000D+00 E= 3.132834D-02 MO Center= -4.3D-03, -1.8D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.678122 1 C px 16 -0.611173 2 N px 3 0.404750 1 C px 12 -0.389473 2 N px Vector 10 Occ=0.000000D+00 E= 1.076660D-01 MO Center= -8.8D-03, -1.6D-01, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.230045 3 H s 9 0.907634 1 C pz 6 -0.651686 1 C s 8 -0.432410 1 C py 5 0.404526 1 C pz 18 -0.391270 2 N pz 17 0.231308 2 N py 4 -0.191889 1 C py 14 -0.176664 2 N pz Vector 11 Occ=0.000000D+00 E= 3.566790D-01 MO Center= -5.4D-02, -6.7D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.454168 2 N s 6 2.354223 1 C s 8 1.772672 1 C py 9 1.111893 1 C pz 17 0.912975 2 N py 18 0.621209 2 N pz 20 -0.410369 3 H s 7 0.176161 1 C px Vector 12 Occ=0.000000D+00 E= 6.995059D-01 MO Center= -4.5D-02, -5.8D-01, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.060414 1 C px 3 1.043863 1 C px Vector 13 Occ=0.000000D+00 E= 7.454530D-01 MO Center= -6.4D-02, -8.1D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.035542 1 C pz 8 -0.813659 1 C py 4 0.807998 1 C py 20 0.800984 3 H s 5 -0.644237 1 C pz 17 0.225072 2 N py 19 -0.221480 3 H s 2 -0.184805 1 C s Vector 14 Occ=0.000000D+00 E= 8.324585D-01 MO Center= -2.3D-03, -9.7D-02, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.060886 1 C s 20 -1.011618 3 H s 19 0.745164 3 H s 5 0.663486 1 C pz 4 0.654904 1 C py 17 0.615130 2 N py 15 -0.481215 2 N s 18 0.466191 2 N pz 9 -0.441471 1 C pz 8 -0.154343 1 C py Vector 15 Occ=0.000000D+00 E= 8.871427D-01 MO Center= 8.6D-03, 2.1D-02, -7.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.986140 3 H s 6 0.919330 1 C s 15 -0.840623 2 N s 17 0.753280 2 N py 18 0.583970 2 N pz 5 0.557258 1 C pz 20 0.519120 3 H s 8 0.474734 1 C py 9 -0.364331 1 C pz 4 0.339567 1 C py Vector 16 Occ=0.000000D+00 E= 1.115332D+00 MO Center= 4.9D-02, 3.4D-01, 3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.201715 2 N pz 14 -0.998024 2 N pz 8 0.427684 1 C py 9 -0.253823 1 C pz 13 0.253178 2 N py 17 -0.244617 2 N py 15 -0.203337 2 N s 2 0.186482 1 C s 19 -0.165314 3 H s Vector 17 Occ=0.000000D+00 E= 1.121417D+00 MO Center= 5.5D-02, 4.2D-01, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.193234 2 N px 12 -1.035095 2 N px 7 -0.479988 1 C px center of mass -------------- x = 0.01942816 y = -0.04930641 z = -0.16547094 moments of inertia (a.u.) ------------------ 38.920124844044 -2.074717139453 -1.501654607042 -2.074717139453 18.363431100405 -14.295659502720 -1.501654607042 -14.295659502720 20.972580412130 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009162 -0.135583 -0.135583 0.262004 1 0 1 0 -0.022578 0.322173 0.322173 -0.666924 1 0 0 1 -0.799085 1.449744 1.449744 -3.698573 2 2 0 0 -8.734435 -4.421744 -4.421744 0.109053 2 1 1 0 -0.097035 -0.560667 -0.560667 1.024299 2 1 0 1 -0.094566 -0.401278 -0.401278 0.707990 2 0 2 0 -9.659733 -10.036980 -10.036980 10.414228 2 0 1 1 -0.982906 -4.119899 -4.119899 7.256893 2 0 0 2 -6.674968 -10.218349 -10.218349 13.761730 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.076306 -1.016490 -0.728937 -0.000306 -0.013716 0.111236 2 N 0.102899 0.775953 0.517737 -0.004162 -0.038285 -0.064566 3 H -0.000452 0.000347 -2.949114 0.004469 0.052001 -0.046670 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.823219 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 157.3 Time prior to 1st pass: 157.3 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241742 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611434 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7967055323 -1.16D+02 8.09D-03 2.15D-02 157.4 d= 0,ls=0.0,diis 2 -92.8009745928 -4.27D-03 1.84D-03 6.96D-04 157.4 d= 0,ls=0.0,diis 3 -92.8009150612 5.95D-05 1.23D-03 1.54D-03 157.4 d= 0,ls=0.0,diis 4 -92.8010522176 -1.37D-04 4.88D-04 3.04D-04 157.5 d= 0,ls=0.0,diis 5 -92.8010869278 -3.47D-05 1.04D-04 4.75D-06 157.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8010877722 -8.44D-07 1.55D-05 7.71D-08 157.5 d= 0,ls=0.0,diis 7 -92.8010877910 -1.88D-08 2.52D-06 8.16D-10 157.6 Total DFT energy = -92.801087790959 One electron energy = -171.076785885336 Coulomb energy = 67.292046527029 Exchange-Corr. energy = -12.477484534420 Nuclear repulsion energy = 23.461136101768 Numeric. integr. density = 13.999999977708 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430016D+01 MO Center= 6.0D-02, 4.5D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984759 2 N s Vector 2 Occ=2.000000D+00 E=-1.018793D+01 MO Center= -4.5D-02, -6.0D-01, -3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984738 1 C s Vector 3 Occ=2.000000D+00 E=-9.812844D-01 MO Center= 1.9D-02, 4.1D-02, -6.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528169 2 N s 4 0.200697 1 C py 10 -0.191911 2 N s 11 0.192484 2 N s 13 -0.173416 2 N py 2 0.172353 1 C s Vector 4 Occ=2.000000D+00 E=-4.999261D-01 MO Center= -6.1D-03, -1.6D-01, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.450860 2 N s 6 -0.395709 1 C s 5 0.269426 1 C pz 20 -0.234332 3 H s 19 -0.231900 3 H s 9 0.175503 1 C pz 14 0.173144 2 N pz Vector 5 Occ=2.000000D+00 E=-4.130638D-01 MO Center= 4.3D-02, 2.9D-01, 2.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.518981 2 N s 6 -0.387486 1 C s 13 0.351981 2 N py 17 0.289135 2 N py 5 -0.187151 1 C pz 2 -0.150646 1 C s Vector 6 Occ=2.000000D+00 E=-3.766713D-01 MO Center= 1.7D-02, 1.9D-02, -1.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.399167 2 N px 16 0.374217 2 N px 3 0.336230 1 C px 7 0.286872 1 C px Vector 7 Occ=2.000000D+00 E=-3.303510D-01 MO Center= -1.1D-02, -2.8D-01, -8.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.487628 1 C s 4 -0.380942 1 C py 14 0.316207 2 N pz 18 0.315986 2 N pz 13 0.209792 2 N py 8 -0.195056 1 C py 17 0.184524 2 N py 15 0.152866 2 N s Vector 8 Occ=0.000000D+00 E=-1.059680D-01 MO Center= 8.7D-03, 3.3D-03, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.691426 3 H s 6 -0.535115 1 C s 18 0.398073 2 N pz 14 0.321701 2 N pz 19 0.261031 3 H s 17 -0.227950 2 N py 13 -0.191344 2 N py 4 0.155290 1 C py Vector 9 Occ=0.000000D+00 E= 3.089087D-02 MO Center= -6.2D-03, -2.1D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.676318 1 C px 16 -0.601244 2 N px 3 0.412465 1 C px 12 -0.386064 2 N px Vector 10 Occ=0.000000D+00 E= 7.250530D-02 MO Center= -1.4D-02, -2.5D-01, -5.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.939868 3 H s 9 0.863525 1 C pz 6 -0.439749 1 C s 5 0.432137 1 C pz 18 -0.422722 2 N pz 8 -0.330408 1 C py 14 -0.211365 2 N pz 17 0.165413 2 N py 4 -0.161403 1 C py Vector 11 Occ=0.000000D+00 E= 3.690512D-01 MO Center= -5.9D-02, -7.3D-01, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.447777 2 N s 6 2.384300 1 C s 8 1.965912 1 C py 17 1.019571 2 N py 9 0.790879 1 C pz 20 -0.528036 3 H s 18 0.453854 2 N pz 7 0.194987 1 C px 13 0.158708 2 N py Vector 12 Occ=0.000000D+00 E= 7.013614D-01 MO Center= -4.9D-02, -6.4D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.059649 1 C px 3 1.042226 1 C px Vector 13 Occ=0.000000D+00 E= 7.385546D-01 MO Center= -5.2D-02, -6.8D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.103010 1 C pz 20 0.978431 3 H s 5 -0.779631 1 C pz 8 -0.614605 1 C py 4 0.603386 1 C py 19 -0.424122 3 H s 17 0.179589 2 N py Vector 14 Occ=0.000000D+00 E= 8.311420D-01 MO Center= -1.4D-02, -2.7D-01, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.184679 1 C s 4 0.925739 1 C py 17 0.839278 2 N py 20 -0.660189 3 H s 15 -0.627570 2 N s 5 0.549092 1 C pz 19 0.435282 3 H s 18 0.410047 2 N pz 9 -0.338188 1 C pz 8 -0.213224 1 C py Vector 15 Occ=0.000000D+00 E= 8.783177D-01 MO Center= -1.5D-03, -7.1D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094249 3 H s 15 0.786096 2 N s 20 -0.763782 3 H s 17 -0.630691 2 N py 8 -0.602808 1 C py 6 -0.555280 1 C s 18 -0.491593 2 N pz 5 -0.485138 1 C pz 9 0.373118 1 C pz 2 -0.240327 1 C s Vector 16 Occ=0.000000D+00 E= 1.101142D+00 MO Center= 5.9D-02, 4.3D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.107768 2 N pz 14 -0.983099 2 N pz 17 -0.429872 2 N py 9 -0.374700 1 C pz 13 0.341879 2 N py 8 0.295566 1 C py 6 0.171555 1 C s Vector 17 Occ=0.000000D+00 E= 1.116381D+00 MO Center= 6.0D-02, 4.5D-01, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.193405 2 N px 12 -1.033671 2 N px 7 -0.484991 1 C px center of mass -------------- x = 0.02124452 y = -0.06477762 z = -0.18964157 moments of inertia (a.u.) ------------------ 38.914108786174 -2.523538786253 -1.257667891062 -2.523538786253 13.887119962183 -11.775034217951 -1.257667891062 -11.775034217951 25.532470687308 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.006822 -0.146688 -0.146688 0.286555 1 0 1 0 0.008604 0.442229 0.442229 -0.875853 1 0 0 1 -0.757272 1.633723 1.633723 -4.024718 2 2 0 0 -8.827857 -4.480152 -4.480152 0.132446 2 1 1 0 -0.134216 -0.688626 -0.688626 1.243037 2 1 0 1 -0.085904 -0.330411 -0.330411 0.574917 2 0 2 0 -10.129557 -11.412498 -11.412498 12.695439 2 0 1 1 -0.924111 -3.488106 -3.488106 6.052102 2 0 0 2 -6.414917 -9.016027 -9.016027 11.617138 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.084313 -1.132328 -0.586811 0.002186 0.012072 0.102822 2 N 0.113259 0.845360 0.349315 -0.005920 -0.056884 -0.050446 3 H -0.000379 0.000595 -2.949052 0.003734 0.044812 -0.052376 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.801088 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 157.8 Time prior to 1st pass: 157.8 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302156 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611373 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7806019986 -1.16D+02 8.72D-03 2.28D-02 159.1 d= 0,ls=0.0,diis 2 -92.7854022742 -4.80D-03 1.94D-03 7.72D-04 159.1 d= 0,ls=0.0,diis 3 -92.7853087169 9.36D-05 1.32D-03 1.95D-03 159.1 d= 0,ls=0.0,diis 4 -92.7855009155 -1.92D-04 4.81D-04 2.37D-04 159.2 d= 0,ls=0.0,diis 5 -92.7855280407 -2.71D-05 1.26D-04 6.65D-06 159.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7855292784 -1.24D-06 1.98D-05 1.08D-07 159.3 d= 0,ls=0.0,diis 7 -92.7855293063 -2.78D-08 3.59D-06 1.57D-09 159.3 Total DFT energy = -92.785529306255 One electron energy = -170.452895554160 Coulomb energy = 66.958393699030 Exchange-Corr. energy = -12.453361201780 Nuclear repulsion energy = 23.162333750655 Numeric. integr. density = 14.000000547942 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430829D+01 MO Center= 6.3D-02, 4.7D-01, 9.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984705 2 N s Vector 2 Occ=2.000000D+00 E=-1.019214D+01 MO Center= -4.9D-02, -6.5D-01, -2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984732 1 C s Vector 3 Occ=2.000000D+00 E=-9.841744D-01 MO Center= 1.9D-02, 3.5D-02, -8.6D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537208 2 N s 4 0.207859 1 C py 10 -0.192177 2 N s 11 0.191288 2 N s 13 -0.183359 2 N py 2 0.169029 1 C s Vector 4 Occ=2.000000D+00 E=-4.826290D-01 MO Center= -4.7D-04, -1.1D-01, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.441260 2 N s 6 -0.345736 1 C s 5 0.257264 1 C pz 20 -0.255031 3 H s 19 -0.221455 3 H s 14 0.213945 2 N pz 9 0.182249 1 C pz 18 0.177152 2 N pz Vector 5 Occ=2.000000D+00 E=-4.257993D-01 MO Center= 4.6D-02, 3.1D-01, -5.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.551836 2 N s 6 -0.430145 1 C s 13 0.338299 2 N py 17 0.262157 2 N py 2 -0.160668 1 C s 20 0.157927 3 H s 5 -0.155936 1 C pz Vector 6 Occ=2.000000D+00 E=-3.767830D-01 MO Center= 1.9D-02, 2.8D-02, -3.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.403578 2 N px 16 0.385287 2 N px 3 0.328827 1 C px 7 0.279945 1 C px Vector 7 Occ=2.000000D+00 E=-3.238151D-01 MO Center= -2.3D-02, -4.1D-01, -4.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.576533 1 C s 4 -0.390961 1 C py 13 0.261055 2 N py 18 0.259003 2 N pz 17 0.247098 2 N py 14 0.245430 2 N pz 8 -0.181233 1 C py Vector 8 Occ=0.000000D+00 E=-1.120018D-01 MO Center= 1.3D-02, 5.4D-02, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.747569 3 H s 6 -0.444531 1 C s 18 0.421783 2 N pz 14 0.339976 2 N pz 19 0.279302 3 H s 17 -0.150500 2 N py Vector 9 Occ=0.000000D+00 E= 2.603059D-02 MO Center= -9.1D-03, -2.5D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.667341 1 C px 16 -0.585038 2 N px 3 0.421831 1 C px 12 -0.382117 2 N px Vector 10 Occ=0.000000D+00 E= 3.841912D-02 MO Center= -1.9D-02, -3.3D-01, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.808416 1 C pz 20 0.660341 3 H s 5 0.453351 1 C pz 18 -0.452862 2 N pz 6 -0.277140 1 C s 14 -0.252738 2 N pz 8 -0.233849 1 C py Vector 11 Occ=0.000000D+00 E= 3.791080D-01 MO Center= -6.0D-02, -7.7D-01, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.389822 2 N s 6 2.320859 1 C s 8 2.066292 1 C py 17 1.105409 2 N py 20 -0.531470 3 H s 9 0.482190 1 C pz 18 0.263160 2 N pz 7 0.204279 1 C px 13 0.187622 2 N py Vector 12 Occ=0.000000D+00 E= 7.042520D-01 MO Center= -5.4D-02, -7.0D-01, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.060266 1 C px 3 1.040870 1 C px Vector 13 Occ=0.000000D+00 E= 7.286109D-01 MO Center= -4.1D-02, -5.6D-01, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.085448 1 C pz 20 1.043347 3 H s 5 -0.806916 1 C pz 19 -0.540755 3 H s 4 0.469040 1 C py 8 -0.441728 1 C py 17 0.204550 2 N py Vector 14 Occ=0.000000D+00 E= 8.168092D-01 MO Center= -1.5D-02, -3.0D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.074251 1 C s 17 0.970446 2 N py 4 0.929806 1 C py 15 -0.789972 2 N s 5 0.628222 1 C pz 9 -0.506615 1 C pz 18 0.406474 2 N pz 19 -0.193211 3 H s Vector 15 Occ=0.000000D+00 E= 8.692403D-01 MO Center= -2.9D-02, -3.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.093918 3 H s 20 -0.953297 3 H s 8 -0.623586 1 C py 4 0.450476 1 C py 15 0.350773 2 N s 9 0.315351 1 C pz 18 -0.303202 2 N pz 5 -0.290459 1 C pz 2 -0.267008 1 C s 6 0.212438 1 C s Vector 16 Occ=0.000000D+00 E= 1.091627D+00 MO Center= 5.8D-02, 4.3D-01, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.025774 2 N pz 14 0.946636 2 N pz 2 0.480768 1 C s 17 0.474432 2 N py 9 0.388470 1 C pz 6 -0.343060 1 C s 13 -0.307642 2 N py 8 -0.150661 1 C py Vector 17 Occ=0.000000D+00 E= 1.109570D+00 MO Center= 6.3D-02, 4.7D-01, 9.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.188730 2 N px 12 -1.032223 2 N px 7 -0.481798 1 C px center of mass -------------- x = 0.02084113 y = -0.08778053 z = -0.20454707 moments of inertia (a.u.) ------------------ 39.582348267131 -2.911282930913 -0.892660192727 -2.911282930913 10.564046484442 -8.112324884667 -0.892660192727 -8.112324884667 29.598551208863 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.003946 -0.142533 -0.142533 0.281119 1 0 1 0 0.041409 0.614012 0.614012 -1.186614 1 0 0 1 -0.733634 1.746053 1.746053 -4.225741 2 2 0 0 -8.930179 -4.540543 -4.540543 0.150907 2 1 1 0 -0.169303 -0.800037 -0.800037 1.430771 2 1 0 1 -0.062324 -0.225769 -0.225769 0.389214 2 0 2 0 -10.603710 -12.680385 -12.680385 14.757059 2 0 1 1 -0.714640 -2.506127 -2.506127 4.297613 2 0 0 2 -6.172718 -8.094479 -8.094479 10.016239 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.092350 -1.237890 -0.425591 0.002683 0.019667 0.072861 2 N 0.119365 0.891454 0.182400 -0.004925 -0.049290 -0.016259 3 H -0.000336 0.000543 -2.948998 0.002242 0.029623 -0.056602 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 9 energy= -92.785529 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 159.6 Time prior to 1st pass: 159.6 #quartets = 3.072D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302272 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611971 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7728934151 -1.16D+02 9.10D-03 2.32D-02 159.9 d= 0,ls=0.0,diis 2 -92.7779894583 -5.10D-03 1.98D-03 8.59D-04 160.0 d= 0,ls=0.0,diis 3 -92.7778889211 1.01D-04 1.34D-03 2.12D-03 160.1 d= 0,ls=0.0,diis 4 -92.7781067962 -2.18D-04 4.70D-04 1.95D-04 160.1 d= 0,ls=0.0,diis 5 -92.7781288300 -2.20D-05 1.37D-04 7.84D-06 160.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7781303118 -1.48D-06 2.20D-05 1.21D-07 160.2 d= 0,ls=0.0,diis 7 -92.7781303443 -3.24D-08 4.38D-06 2.15D-09 160.3 Total DFT energy = -92.778130344279 One electron energy = -170.053026723367 Coulomb energy = 66.746733481393 Exchange-Corr. energy = -12.441151480787 Nuclear repulsion energy = 22.969314378482 Numeric. integr. density = 14.000000229039 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431302D+01 MO Center= 6.4D-02, 4.8D-01, 4.7D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984669 2 N s Vector 2 Occ=2.000000D+00 E=-1.019476D+01 MO Center= -5.1D-02, -7.0D-01, -1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984701 1 C s Vector 3 Occ=2.000000D+00 E=-9.862190D-01 MO Center= 1.9D-02, 2.4D-02, -1.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546463 2 N s 4 0.209565 1 C py 10 -0.192709 2 N s 11 0.190065 2 N s 13 -0.188895 2 N py 2 0.166276 1 C s Vector 4 Occ=2.000000D+00 E=-4.688873D-01 MO Center= 4.8D-03, -6.8D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.316626 2 N s 20 -0.292011 3 H s 14 0.264641 2 N pz 5 0.258207 1 C pz 18 0.239396 2 N pz 19 -0.224615 3 H s 6 -0.212459 1 C s 9 0.188632 1 C pz Vector 5 Occ=2.000000D+00 E=-4.389010D-01 MO Center= 4.8D-02, 3.2D-01, -9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.635917 2 N s 6 -0.504527 1 C s 13 0.320515 2 N py 17 0.231118 2 N py 2 -0.177658 1 C s Vector 6 Occ=2.000000D+00 E=-3.766577D-01 MO Center= 2.0D-02, 2.9D-02, -4.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.406553 2 N px 16 0.393949 2 N px 3 0.323356 1 C px 7 0.274249 1 C px Vector 7 Occ=2.000000D+00 E=-3.182141D-01 MO Center= -3.3D-02, -5.2D-01, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638299 1 C s 4 -0.394585 1 C py 13 0.295727 2 N py 17 0.292161 2 N py 18 0.185765 2 N pz 8 -0.171535 1 C py 14 0.166781 2 N pz Vector 8 Occ=0.000000D+00 E=-1.113911D-01 MO Center= 1.1D-02, 5.7D-02, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811893 3 H s 18 0.410835 2 N pz 6 -0.348266 1 C s 14 0.325942 2 N pz 19 0.294813 3 H s 15 -0.189318 2 N s 9 0.172292 1 C pz Vector 9 Occ=0.000000D+00 E= 1.456572D-02 MO Center= -1.9D-02, -3.7D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.756202 1 C pz 18 -0.500058 2 N pz 5 0.457459 1 C pz 20 0.374867 3 H s 14 -0.302976 2 N pz 6 -0.155682 1 C s Vector 10 Occ=0.000000D+00 E= 2.299134D-02 MO Center= -1.1D-02, -2.9D-01, -8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.660803 1 C px 16 -0.573513 2 N px 3 0.429167 1 C px 12 -0.378436 2 N px Vector 11 Occ=0.000000D+00 E= 3.865694D-01 MO Center= -6.0D-02, -7.8D-01, -1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.341119 2 N s 6 2.245590 1 C s 8 2.105352 1 C py 17 1.153506 2 N py 20 -0.467657 3 H s 7 0.207322 1 C px 13 0.206060 2 N py 9 0.187758 1 C pz Vector 12 Occ=0.000000D+00 E= 7.069824D-01 MO Center= -5.6D-02, -7.5D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.060646 1 C px 3 1.039494 1 C px Vector 13 Occ=0.000000D+00 E= 7.213844D-01 MO Center= -3.3D-02, -4.7D-01, -4.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.069159 3 H s 9 1.009524 1 C pz 5 -0.777353 1 C pz 19 -0.618747 3 H s 4 0.426419 1 C py 8 -0.341566 1 C py 17 0.281849 2 N py 15 -0.199753 2 N s Vector 14 Occ=0.000000D+00 E= 7.875483D-01 MO Center= -2.6D-02, -4.1D-01, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.823600 2 N py 4 0.784382 1 C py 6 0.763596 1 C s 9 -0.686542 1 C pz 15 -0.685723 2 N s 5 0.682277 1 C pz 19 -0.441324 3 H s 18 0.314230 2 N pz 20 0.228664 3 H s Vector 15 Occ=0.000000D+00 E= 8.733955D-01 MO Center= -3.5D-02, -4.4D-01, -8.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.938651 3 H s 20 -0.906716 3 H s 4 0.724460 1 C py 8 -0.535995 1 C py 6 0.529116 1 C s 18 -0.306058 2 N pz 9 0.251990 1 C pz 17 0.240559 2 N py 5 -0.219791 1 C pz 2 -0.200179 1 C s Vector 16 Occ=0.000000D+00 E= 1.090041D+00 MO Center= 4.5D-02, 2.9D-01, -7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.926121 2 N pz 14 -0.854982 2 N pz 2 -0.796495 1 C s 6 0.527671 1 C s 17 -0.488275 2 N py 9 -0.348713 1 C pz 13 0.274122 2 N py Vector 17 Occ=0.000000D+00 E= 1.104654D+00 MO Center= 6.5D-02, 4.8D-01, 4.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.184984 2 N px 12 -1.031418 2 N px 7 -0.480065 1 C px center of mass -------------- x = 0.01996543 y = -0.11718260 z = -0.21647431 moments of inertia (a.u.) ------------------ 40.082131833000 -3.140768084898 -0.424965704804 -3.140768084898 8.562537930848 -3.382741928161 -0.424965704804 -3.382741928161 32.141509581636 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.003082 -0.136233 -0.136233 0.269384 1 0 1 0 0.055884 0.819822 0.819822 -1.583760 1 0 0 1 -0.737872 1.824344 1.824344 -4.386560 2 2 0 0 -8.994654 -4.577747 -4.577747 0.160840 2 1 1 0 -0.196253 -0.867435 -0.867435 1.538618 2 1 0 1 -0.025779 -0.090049 -0.090049 0.154320 2 0 2 0 -10.965090 -13.532285 -13.532285 16.099480 2 0 1 1 -0.366495 -1.199887 -1.199887 2.033279 2 0 0 2 -5.951416 -7.512185 -7.512185 9.072955 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.097305 -1.316643 -0.250250 0.003587 0.031714 0.042959 2 N 0.121908 0.902234 0.009135 -0.003932 -0.042506 0.018217 3 H -0.000143 0.000459 -2.949003 0.000345 0.010792 -0.061176 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 10 energy= -92.778130 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 160.5 Time prior to 1st pass: 160.5 #quartets = 3.073D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7748924077 -1.16D+02 9.14D-03 2.24D-02 161.0 d= 0,ls=0.0,diis 2 -92.7799635180 -5.07D-03 1.81D-03 8.22D-04 161.0 d= 0,ls=0.0,diis 3 -92.7798920587 7.15D-05 1.24D-03 1.83D-03 161.1 d= 0,ls=0.0,diis 4 -92.7800807057 -1.89D-04 4.41D-04 1.63D-04 161.2 d= 0,ls=0.0,diis 5 -92.7800989332 -1.82D-05 1.29D-04 7.69D-06 161.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7801003408 -1.41D-06 2.07D-05 1.06D-07 161.3 d= 0,ls=0.0,diis 7 -92.7801003689 -2.81D-08 4.28D-06 1.97D-09 161.4 Total DFT energy = -92.780100368896 One electron energy = -169.787249552352 Coulomb energy = 66.612085431579 Exchange-Corr. energy = -12.436555167365 Nuclear repulsion energy = 22.831618919241 Numeric. integr. density = 14.000001350590 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431412D+01 MO Center= 6.4D-02, 4.7D-01, -8.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984661 2 N s Vector 2 Occ=2.000000D+00 E=-1.019699D+01 MO Center= -5.3D-02, -7.2D-01, -3.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984668 1 C s Vector 3 Occ=2.000000D+00 E=-9.848960D-01 MO Center= 1.8D-02, 7.9D-03, -1.4D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555861 2 N s 4 0.205615 1 C py 10 -0.193425 2 N s 11 0.188804 2 N s 13 -0.189449 2 N py 2 0.163960 1 C s 17 -0.150885 2 N py Vector 4 Occ=2.000000D+00 E=-4.689419D-01 MO Center= 2.2D-02, 1.0D-01, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.314220 3 H s 14 0.299200 2 N pz 18 0.280448 2 N pz 19 -0.217409 3 H s 5 0.211936 1 C pz 13 -0.158504 2 N py 6 0.153284 1 C s Vector 5 Occ=2.000000D+00 E=-4.411377D-01 MO Center= 3.4D-02, 1.7D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.690219 2 N s 6 -0.521233 1 C s 13 0.262096 2 N py 17 0.187791 2 N py 2 -0.162359 1 C s 10 -0.153872 2 N s Vector 6 Occ=2.000000D+00 E=-3.750113D-01 MO Center= 2.1D-02, 2.1D-02, -6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.407617 2 N px 16 0.400551 2 N px 3 0.319727 1 C px 7 0.270815 1 C px Vector 7 Occ=2.000000D+00 E=-3.141567D-01 MO Center= -3.9D-02, -5.9D-01, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671818 1 C s 4 -0.389246 1 C py 17 0.317110 2 N py 13 0.313219 2 N py 8 -0.164484 1 C py Vector 8 Occ=0.000000D+00 E=-1.055575D-01 MO Center= 3.3D-03, -1.9D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.855174 3 H s 18 0.356758 2 N pz 19 0.301158 3 H s 15 -0.276273 2 N s 14 0.274193 2 N pz 9 0.261868 1 C pz 6 -0.255052 1 C s 5 0.217288 1 C pz Vector 9 Occ=0.000000D+00 E= 3.597014D-03 MO Center= -1.4D-02, -3.4D-01, -1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.693669 1 C pz 18 -0.560444 2 N pz 5 0.431255 1 C pz 14 -0.354603 2 N pz Vector 10 Occ=0.000000D+00 E= 2.047196D-02 MO Center= -1.3D-02, -3.2D-01, -5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.654755 1 C px 16 -0.565563 2 N px 3 0.434542 1 C px 12 -0.375015 2 N px Vector 11 Occ=0.000000D+00 E= 3.899541D-01 MO Center= -5.8D-02, -7.8D-01, 4.3D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.288673 2 N s 6 2.163804 1 C s 8 2.081624 1 C py 17 1.162532 2 N py 20 -0.373432 3 H s 13 0.212711 2 N py 7 0.204371 1 C px Vector 12 Occ=0.000000D+00 E= 7.095896D-01 MO Center= -5.7D-02, -7.7D-01, -3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.061448 1 C px 3 1.038359 1 C px Vector 13 Occ=0.000000D+00 E= 7.185478D-01 MO Center= -2.5D-02, -3.8D-01, -5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.084354 3 H s 9 0.891469 1 C pz 5 -0.714183 1 C pz 19 -0.684703 3 H s 4 0.449951 1 C py 17 0.365983 2 N py 8 -0.323376 1 C py 15 -0.241921 2 N s Vector 14 Occ=0.000000D+00 E= 7.605295D-01 MO Center= -4.2D-02, -5.8D-01, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.825838 1 C pz 5 -0.739801 1 C pz 4 -0.701787 1 C py 17 -0.618797 2 N py 6 -0.503549 1 C s 15 0.492092 2 N s 19 0.441208 3 H s 20 -0.253331 3 H s 18 -0.215155 2 N pz 8 0.159961 1 C py Vector 15 Occ=0.000000D+00 E= 8.759896D-01 MO Center= -2.8D-02, -4.0D-01, -6.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.876662 3 H s 19 -0.847491 3 H s 4 -0.796288 1 C py 6 -0.583232 1 C s 8 0.442622 1 C py 18 0.396544 2 N pz 17 -0.326288 2 N py 14 -0.243672 2 N pz 5 0.236926 1 C pz 13 -0.236499 2 N py Vector 16 Occ=0.000000D+00 E= 1.093095D+00 MO Center= 2.4D-02, 6.3D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.055757 1 C s 18 -0.807023 2 N pz 14 0.724250 2 N pz 6 -0.699738 1 C s 17 0.488324 2 N py 9 0.272645 1 C pz 13 -0.255770 2 N py 19 -0.160182 3 H s Vector 17 Occ=0.000000D+00 E= 1.101536D+00 MO Center= 6.4D-02, 4.7D-01, -8.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.180520 2 N px 12 -1.031443 2 N px 7 -0.476407 1 C px center of mass -------------- x = 0.01898905 y = -0.15056171 z = -0.22616498 moments of inertia (a.u.) ------------------ 40.576205678729 -3.212216774034 0.086210264084 -3.212216774034 8.140229186583 1.857959271703 0.086210264084 1.857959271703 33.068449912479 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.005102 -0.130697 -0.130697 0.256292 1 0 1 0 0.044491 1.039487 1.039487 -2.034484 1 0 0 1 -0.763185 1.877005 1.877005 -4.517194 2 2 0 0 -9.023223 -4.593094 -4.593094 0.162965 2 1 1 0 -0.208821 -0.888076 -0.888076 1.567331 2 1 0 1 0.017863 0.059503 0.059503 -0.101143 2 0 2 0 -11.140934 -13.911000 -13.911000 16.681065 2 0 1 1 0.062209 0.265943 0.265943 -0.469677 2 0 0 2 -5.810513 -7.363859 -7.363859 8.917204 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.099334 -1.368329 -0.067783 0.003527 0.033755 0.015487 2 N 0.121750 0.882134 -0.165920 -0.001981 -0.026453 0.050867 3 H 0.000046 0.000552 -2.949056 -0.001547 -0.007301 -0.066354 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- string: finished bead 11 energy= -92.780100 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 161.8 Time prior to 1st pass: 161.8 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7851672405 -1.15D+02 8.89D-03 2.05D-02 162.1 d= 0,ls=0.0,diis 2 -92.7899022794 -4.74D-03 1.82D-03 9.03D-04 162.1 d= 0,ls=0.0,diis 3 -92.7898129687 8.93D-05 1.30D-03 2.08D-03 162.2 d= 0,ls=0.0,diis 4 -92.7900238019 -2.11D-04 4.53D-04 1.77D-04 162.2 d= 0,ls=0.0,diis 5 -92.7900444604 -2.07D-05 1.15D-04 6.32D-06 162.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7900456139 -1.15D-06 1.89D-05 8.70D-08 162.3 d= 0,ls=0.0,diis 7 -92.7900456369 -2.30D-08 3.92D-06 1.66D-09 162.3 Total DFT energy = -92.790045636923 One electron energy = -169.350728344924 Coulomb energy = 66.395331004730 Exchange-Corr. energy = -12.428827332146 Nuclear repulsion energy = 22.594179035418 Numeric. integr. density = 14.000000466179 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431386D+01 MO Center= 6.3D-02, 4.5D-01, -1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984670 2 N s Vector 2 Occ=2.000000D+00 E=-1.020131D+01 MO Center= -5.3D-02, -7.4D-01, 6.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984655 1 C s Vector 3 Occ=2.000000D+00 E=-9.761622D-01 MO Center= 1.7D-02, -8.0D-03, -1.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566429 2 N s 4 0.194480 1 C py 10 -0.194312 2 N s 11 0.187593 2 N s 13 -0.183381 2 N py 2 0.161127 1 C s 17 -0.153449 2 N py Vector 4 Occ=2.000000D+00 E=-4.852912D-01 MO Center= 3.1D-02, 1.8D-01, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.313961 1 C s 15 -0.311807 2 N s 14 0.293231 2 N pz 20 -0.280854 3 H s 18 0.263790 2 N pz 19 -0.199560 3 H s 13 -0.183125 2 N py Vector 5 Occ=2.000000D+00 E=-4.296972D-01 MO Center= 2.4D-02, 6.6D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.602549 2 N s 6 -0.442511 1 C s 13 0.228647 2 N py 17 0.181874 2 N py 14 0.162316 2 N pz 5 0.154518 1 C pz 18 0.152497 2 N pz Vector 6 Occ=2.000000D+00 E=-3.699546D-01 MO Center= 2.0D-02, 9.2D-03, -8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.407277 2 N px 16 0.407343 2 N px 3 0.316130 1 C px 7 0.270472 1 C px Vector 7 Occ=2.000000D+00 E=-3.119184D-01 MO Center= -4.0D-02, -6.1D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678959 1 C s 4 -0.371121 1 C py 17 0.328823 2 N py 13 0.318917 2 N py 8 -0.156351 1 C py Vector 8 Occ=0.000000D+00 E=-9.770455D-02 MO Center= -9.2D-03, -1.6D-01, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.836914 3 H s 9 0.362079 1 C pz 15 -0.352231 2 N s 5 0.298341 1 C pz 19 0.291190 3 H s 18 0.265126 2 N pz 14 0.192244 2 N pz 6 -0.176242 1 C s Vector 9 Occ=0.000000D+00 E= 4.487367D-03 MO Center= -6.7D-03, -2.5D-01, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.614460 2 N pz 9 0.603855 1 C pz 14 -0.391759 2 N pz 5 0.368766 1 C pz 20 -0.275312 3 H s 15 0.178474 2 N s 17 -0.173925 2 N py Vector 10 Occ=0.000000D+00 E= 1.464863D-02 MO Center= -1.4D-02, -3.4D-01, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.644564 1 C px 16 -0.555499 2 N px 3 0.439385 1 C px 12 -0.371197 2 N px Vector 11 Occ=0.000000D+00 E= 3.863774D-01 MO Center= -5.3D-02, -7.4D-01, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.186573 2 N s 6 2.043470 1 C s 8 1.973059 1 C py 17 1.131767 2 N py 9 -0.376173 1 C pz 18 -0.325894 2 N pz 20 -0.276659 3 H s 13 0.214774 2 N py 7 0.192957 1 C px Vector 12 Occ=0.000000D+00 E= 7.124114D-01 MO Center= -5.8D-02, -7.9D-01, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.063257 1 C px 3 1.037907 1 C px Vector 13 Occ=0.000000D+00 E= 7.216823D-01 MO Center= -2.2D-02, -3.5D-01, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.060995 3 H s 9 0.740897 1 C pz 19 -0.726464 3 H s 5 -0.618548 1 C pz 4 0.548439 1 C py 8 -0.414051 1 C py 17 0.412050 2 N py 15 -0.219883 2 N s Vector 14 Occ=0.000000D+00 E= 7.407034D-01 MO Center= -5.4D-02, -7.3D-01, -7.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.925181 1 C pz 5 -0.811938 1 C pz 4 -0.647229 1 C py 17 -0.379740 2 N py 8 0.340260 1 C py 19 0.321707 3 H s 6 -0.268471 1 C s 15 0.252738 2 N s Vector 15 Occ=0.000000D+00 E= 8.677724D-01 MO Center= -2.0D-02, -3.2D-01, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.893896 3 H s 19 -0.828057 3 H s 4 -0.767812 1 C py 6 -0.472572 1 C s 18 0.467709 2 N pz 8 0.389000 1 C py 13 -0.307769 2 N py 5 0.276178 1 C pz 14 -0.261382 2 N pz 17 -0.258921 2 N py Vector 16 Occ=0.000000D+00 E= 1.097511D+00 MO Center= -1.2D-03, -2.0D-01, -9.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.265379 1 C s 6 -0.946494 1 C s 18 -0.675326 2 N pz 14 0.585867 2 N pz 17 0.369525 2 N py 9 0.206177 1 C pz 19 -0.197146 3 H s 20 0.193282 3 H s 13 -0.179768 2 N py Vector 17 Occ=0.000000D+00 E= 1.098562D+00 MO Center= 6.3D-02, 4.5D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.171723 2 N px 12 -1.032202 2 N px 7 -0.464404 1 C px center of mass -------------- x = 0.01667600 y = -0.18399525 z = -0.23000015 moments of inertia (a.u.) ------------------ 41.616276683125 -3.168502553279 0.599537310014 -3.168502553279 9.401390326700 7.152376355308 0.599537310014 7.152376355308 32.834739671787 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009156 -0.117097 -0.117097 0.225038 1 0 1 0 0.011142 1.248575 1.248575 -2.486009 1 0 0 1 -0.794043 1.887329 1.887329 -4.568700 2 2 0 0 -9.038097 -4.598397 -4.598397 0.158698 2 1 1 0 -0.203596 -0.873128 -0.873128 1.542659 2 1 0 1 0.061149 0.206333 0.206333 -0.351517 2 0 2 0 -11.117242 -13.917887 -13.917887 16.718531 2 0 1 1 0.498085 1.751481 1.751481 -3.004878 2 0 0 2 -5.812191 -7.693229 -7.693229 9.574266 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.100556 -1.398619 0.121691 0.000714 0.007110 0.000077 2 N 0.118339 0.843608 -0.335693 0.002380 0.014563 0.071164 3 H 0.000006 0.000452 -2.948998 -0.003094 -0.021673 -0.071241 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.790046 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 162.5 Time prior to 1st pass: 162.5 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7990113466 -1.15D+02 8.56D-03 1.87D-02 162.8 d= 0,ls=0.0,diis 2 -92.8032460568 -4.23D-03 2.34D-03 1.55D-03 162.9 d= 0,ls=0.0,diis 3 -92.8029959488 2.50D-04 1.77D-03 4.22D-03 162.9 d= 0,ls=0.0,diis 4 -92.8034202520 -4.24D-04 5.41D-04 2.63D-04 163.0 d= 0,ls=0.0,diis 5 -92.8034540667 -3.38D-05 1.00D-04 4.09D-06 163.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8034548629 -7.96D-07 1.77D-05 7.16D-08 163.0 d= 0,ls=0.0,diis 7 -92.8034548824 -1.95D-08 3.65D-06 1.43D-09 163.0 Total DFT energy = -92.803454882376 One electron energy = -168.714348521721 Coulomb energy = 66.079061876619 Exchange-Corr. energy = -12.416816427836 Nuclear repulsion energy = 22.248648190563 Numeric. integr. density = 14.000001156505 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431334D+01 MO Center= 6.0D-02, 4.2D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.020764D+01 MO Center= -5.2D-02, -7.4D-01, 1.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984669 1 C s Vector 3 Occ=2.000000D+00 E=-9.607434D-01 MO Center= 1.6D-02, -2.1D-02, -1.9D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578027 2 N s 10 -0.195622 2 N s 11 0.186925 2 N s 4 0.176893 1 C py 13 -0.171173 2 N py 2 0.157404 1 C s 17 -0.151186 2 N py Vector 4 Occ=2.000000D+00 E=-5.065363D-01 MO Center= 3.1D-02, 1.7D-01, -5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.360701 1 C s 15 -0.350938 2 N s 14 0.299733 2 N pz 18 0.254970 2 N pz 20 -0.254981 3 H s 19 -0.200362 3 H s 13 -0.163030 2 N py 2 0.153240 1 C s Vector 5 Occ=2.000000D+00 E=-4.160506D-01 MO Center= 2.0D-02, 1.5D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.541613 2 N s 6 -0.408193 1 C s 13 0.230340 2 N py 17 0.201750 2 N py 14 0.186604 2 N pz 18 0.179648 2 N pz 20 -0.155172 3 H s Vector 6 Occ=2.000000D+00 E=-3.620045D-01 MO Center= 1.9D-02, -2.2D-03, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.415299 2 N px 12 0.406605 2 N px 3 0.311673 1 C px 7 0.271908 1 C px Vector 7 Occ=2.000000D+00 E=-3.111811D-01 MO Center= -3.7D-02, -5.9D-01, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.668983 1 C s 4 -0.336752 1 C py 17 0.334595 2 N py 13 0.318107 2 N py 5 0.209418 1 C pz Vector 8 Occ=0.000000D+00 E=-9.151955D-02 MO Center= -2.0D-02, -3.0D-01, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.743719 3 H s 9 0.433871 1 C pz 15 -0.392878 2 N s 5 0.347707 1 C pz 19 0.264898 3 H s 4 0.181048 1 C py 8 0.179099 1 C py 18 0.165759 2 N pz Vector 9 Occ=0.000000D+00 E= 5.423946D-03 MO Center= -1.5D-02, -3.5D-01, 2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.631137 1 C px 16 -0.542037 2 N px 3 0.444091 1 C px 12 -0.366486 2 N px Vector 10 Occ=0.000000D+00 E= 1.683753D-02 MO Center= -4.3D-04, -1.5D-01, -4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.642934 2 N pz 20 0.594867 3 H s 9 -0.496437 1 C pz 14 0.399667 2 N pz 15 -0.340322 2 N s 5 -0.286683 1 C pz 17 0.248073 2 N py Vector 11 Occ=0.000000D+00 E= 3.761514D-01 MO Center= -4.5D-02, -6.7D-01, 1.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.029151 2 N s 6 1.888468 1 C s 8 1.790903 1 C py 17 1.060737 2 N py 9 -0.616460 1 C pz 18 -0.502361 2 N pz 13 0.214735 2 N py 20 -0.210488 3 H s 7 0.174482 1 C px 14 -0.165835 2 N pz Vector 12 Occ=0.000000D+00 E= 7.154163D-01 MO Center= -5.7D-02, -7.9D-01, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.065021 1 C px 3 1.038065 1 C px Vector 13 Occ=0.000000D+00 E= 7.269305D-01 MO Center= -4.7D-02, -6.2D-01, -3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.890530 1 C py 8 -0.732225 1 C py 20 0.578688 3 H s 19 -0.573223 3 H s 17 0.369232 2 N py 9 -0.362006 1 C pz 5 0.341972 1 C pz 14 -0.153608 2 N pz Vector 14 Occ=0.000000D+00 E= 7.326727D-01 MO Center= -4.0D-02, -6.1D-01, 5.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091083 1 C pz 5 -0.970048 1 C pz 20 0.726056 3 H s 19 -0.413367 3 H s 17 0.183294 2 N py 4 0.182208 1 C py 8 -0.178690 1 C py Vector 15 Occ=0.000000D+00 E= 8.485331D-01 MO Center= -1.1D-02, -2.1D-01, -8.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.974362 3 H s 19 -0.884863 3 H s 4 -0.662381 1 C py 18 0.455560 2 N pz 13 -0.372328 2 N py 8 0.360378 1 C py 5 0.270986 1 C pz 6 -0.267329 1 C s 14 -0.244611 2 N pz 15 -0.184362 2 N s Vector 16 Occ=0.000000D+00 E= 1.095195D+00 MO Center= 6.0D-02, 4.2D-01, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.158940 2 N px 12 -1.033343 2 N px 7 -0.445256 1 C px Vector 17 Occ=0.000000D+00 E= 1.103064D+00 MO Center= -2.6D-02, -4.7D-01, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.428008 1 C s 6 -1.311235 1 C s 18 -0.469666 2 N pz 14 0.417149 2 N pz 20 0.299415 3 H s 19 -0.270081 3 H s 9 0.214120 1 C pz 15 0.188726 2 N s center of mass -------------- x = 0.01509922 y = -0.21337551 z = -0.22477927 moments of inertia (a.u.) ------------------ 43.298213740497 -3.023699225003 1.080140687630 -3.023699225003 12.357549432244 12.182623998581 1.080140687630 12.182623998581 31.528779040417 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.014491 -0.109113 -0.109113 0.203734 1 0 1 0 -0.032246 1.425223 1.425223 -2.882692 1 0 0 1 -0.825155 1.836389 1.836389 -4.497934 2 2 0 0 -9.046981 -4.598534 -4.598534 0.150088 2 1 1 0 -0.181814 -0.825006 -0.825006 1.468199 2 1 0 1 0.097886 0.341836 0.341836 -0.585785 2 0 2 0 -10.913345 -13.572317 -13.572317 16.231289 2 0 1 1 0.873119 3.158415 3.158415 -5.443711 2 0 0 2 -5.956293 -8.492118 -8.492118 11.027942 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.099143 -1.404692 0.319795 -0.003739 -0.037481 0.006426 2 N 0.114088 0.792134 -0.495390 0.007889 0.068220 0.068088 3 H -0.000025 0.000516 -2.948974 -0.004149 -0.030738 -0.074513 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.803455 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 163.2 Time prior to 1st pass: 163.2 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8133593621 -1.15D+02 8.03D-03 1.65D-02 163.6 d= 0,ls=0.0,diis 2 -92.8169383501 -3.58D-03 2.71D-03 2.22D-03 163.7 d= 0,ls=0.0,diis 3 -92.8165273062 4.11D-04 2.13D-03 6.27D-03 163.7 d= 0,ls=0.0,diis 4 -92.8171641285 -6.37D-04 5.82D-04 3.16D-04 163.7 d= 0,ls=0.0,diis 5 -92.8172067043 -4.26D-05 8.27D-05 2.41D-06 163.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8172071920 -4.88D-07 1.50D-05 4.94D-08 163.8 d= 0,ls=0.0,diis 7 -92.8172072058 -1.38D-08 3.10D-06 9.87D-10 163.8 Total DFT energy = -92.817207205810 One electron energy = -168.264039061748 Coulomb energy = 65.859480186679 Exchange-Corr. energy = -12.411647761840 Nuclear repulsion energy = 21.998999431100 Numeric. integr. density = 14.000000333869 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431156D+01 MO Center= 5.7D-02, 3.8D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.021207D+01 MO Center= -5.0D-02, -7.2D-01, 2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984686 1 C s Vector 3 Occ=2.000000D+00 E=-9.454951D-01 MO Center= 1.6D-02, -3.1D-02, -2.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589103 2 N s 10 -0.197653 2 N s 11 0.187662 2 N s 4 0.156543 1 C py 13 -0.156210 2 N py 2 0.153667 1 C s Vector 4 Occ=2.000000D+00 E=-5.306908D-01 MO Center= 2.9D-02, 1.5D-01, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.364548 1 C s 15 -0.341749 2 N s 14 0.312897 2 N pz 18 0.253467 2 N pz 20 -0.231610 3 H s 19 -0.209256 3 H s 2 0.158589 1 C s Vector 5 Occ=2.000000D+00 E=-4.025514D-01 MO Center= 1.6D-02, -2.8D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499557 2 N s 6 -0.400197 1 C s 13 0.244548 2 N py 17 0.229237 2 N py 14 0.191130 2 N pz 18 0.185128 2 N pz 4 0.159361 1 C py Vector 6 Occ=2.000000D+00 E=-3.546740D-01 MO Center= 1.9D-02, -1.0D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.423664 2 N px 12 0.407031 2 N px 3 0.306695 1 C px 7 0.271043 1 C px Vector 7 Occ=2.000000D+00 E=-3.110835D-01 MO Center= -3.1D-02, -5.5D-01, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.660417 1 C s 17 0.335820 2 N py 13 0.311886 2 N py 4 -0.285653 1 C py 5 0.268550 1 C pz 9 0.168072 1 C pz Vector 8 Occ=0.000000D+00 E=-8.665759D-02 MO Center= -2.3D-02, -3.7D-01, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.633066 3 H s 9 0.446656 1 C pz 15 -0.408856 2 N s 5 0.345288 1 C pz 8 0.258682 1 C py 4 0.255932 1 C py 19 0.236115 3 H s Vector 9 Occ=0.000000D+00 E=-1.942845D-03 MO Center= -1.4D-02, -3.6D-01, 7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.622244 1 C px 16 -0.530378 2 N px 3 0.447957 1 C px 12 -0.360653 2 N px Vector 10 Occ=0.000000D+00 E= 3.875521D-02 MO Center= -1.4D-05, -1.1D-01, -7.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.842754 3 H s 18 0.643695 2 N pz 15 -0.512911 2 N s 9 -0.416688 1 C pz 14 0.379669 2 N pz 17 0.304252 2 N py 5 -0.224084 1 C pz 13 0.160303 2 N py Vector 11 Occ=0.000000D+00 E= 3.674941D-01 MO Center= -3.8D-02, -6.1D-01, 2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.884484 2 N s 6 1.769528 1 C s 8 1.601087 1 C py 17 0.961779 2 N py 9 -0.827375 1 C pz 18 -0.669752 2 N pz 14 -0.211995 2 N pz 20 -0.206776 3 H s 13 0.203868 2 N py 4 0.175799 1 C py Vector 12 Occ=0.000000D+00 E= 7.187039D-01 MO Center= -5.4D-02, -7.7D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.065507 1 C px 3 1.038371 1 C px Vector 13 Occ=0.000000D+00 E= 7.224228D-01 MO Center= -5.5D-02, -7.6D-01, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.740873 1 C py 9 -0.739645 1 C pz 5 0.709084 1 C pz 8 -0.695964 1 C py 19 -0.309633 3 H s 20 0.188772 3 H s 17 0.155179 2 N py Vector 14 Occ=0.000000D+00 E= 7.431923D-01 MO Center= -4.0D-02, -6.1D-01, 8.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.837999 1 C pz 5 0.789340 1 C pz 4 -0.654459 1 C py 20 -0.619710 3 H s 8 0.576048 1 C py 19 0.434357 3 H s 17 -0.264837 2 N py Vector 15 Occ=0.000000D+00 E= 8.331889D-01 MO Center= -1.5D-03, -7.4D-02, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.106311 3 H s 19 -1.003089 3 H s 4 -0.494807 1 C py 13 -0.393598 2 N py 18 0.365585 2 N pz 8 0.290474 1 C py 15 -0.256951 2 N s 14 -0.223315 2 N pz 2 -0.192808 1 C s 5 0.151074 1 C pz Vector 16 Occ=0.000000D+00 E= 1.092390D+00 MO Center= 5.7D-02, 3.8D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147843 2 N px 12 -1.034521 2 N px 7 -0.428936 1 C px Vector 17 Occ=0.000000D+00 E= 1.108719D+00 MO Center= -3.5D-02, -5.6D-01, 9.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.646733 1 C s 2 -1.461163 1 C s 20 -0.437780 3 H s 19 0.362104 3 H s 15 -0.353658 2 N s 17 0.341733 2 N py 9 -0.312664 1 C pz 13 -0.236364 2 N py 14 -0.194225 2 N pz 8 0.186167 1 C py center of mass -------------- x = 0.01437494 y = -0.23411958 z = -0.20965325 moments of inertia (a.u.) ------------------ 44.867172321157 -2.723497864771 1.473484466147 -2.723497864771 16.832976933546 16.359866738002 1.473484466147 16.359866738002 28.561310140233 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019423 -0.106691 -0.106691 0.193959 1 0 1 0 -0.068011 1.547331 1.547331 -3.162674 1 0 0 1 -0.866541 1.713454 1.713454 -4.293449 2 2 0 0 -9.030236 -4.582394 -4.582394 0.134552 2 1 1 0 -0.148449 -0.732313 -0.732313 1.316177 2 1 0 1 0.122329 0.449811 0.449811 -0.777294 2 0 2 0 -10.563384 -12.725861 -12.725861 14.888338 2 0 1 1 1.130883 4.324081 4.324081 -7.517279 2 0 0 2 -6.171103 -9.681565 -9.681565 13.192026 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.093776 -1.368967 0.521842 -0.007013 -0.070877 0.027453 2 N 0.108092 0.721497 -0.639355 0.011636 0.104971 0.047231 3 H -0.000031 0.000652 -2.949015 -0.004623 -0.034094 -0.074684 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.817207 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 164.0 Time prior to 1st pass: 164.0 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8311369388 -1.15D+02 6.84D-03 1.20D-02 164.2 d= 0,ls=0.0,diis 2 -92.8338096823 -2.67D-03 2.25D-03 1.37D-03 164.3 d= 0,ls=0.0,diis 3 -92.8334806393 3.29D-04 1.78D-03 4.57D-03 164.3 d= 0,ls=0.0,diis 4 -92.8339539825 -4.73D-04 4.24D-04 1.55D-04 164.3 d= 0,ls=0.0,diis 5 -92.8339748856 -2.09D-05 6.23D-05 1.52D-06 164.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8339751680 -2.82D-07 1.10D-05 2.89D-08 164.4 d= 0,ls=0.0,diis 7 -92.8339751757 -7.64D-09 1.91D-06 3.77D-10 164.4 Total DFT energy = -92.833975175671 One electron energy = -168.876981629025 Coulomb energy = 66.182659900878 Exchange-Corr. energy = -12.435362059477 Nuclear repulsion energy = 22.295708611953 Numeric. integr. density = 13.999999733445 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430658D+01 MO Center= 5.2D-02, 3.4D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984687 2 N s Vector 2 Occ=2.000000D+00 E=-1.020517D+01 MO Center= -4.3D-02, -6.5D-01, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984645 1 C s Vector 3 Occ=2.000000D+00 E=-9.443034D-01 MO Center= 1.4D-02, -3.6D-02, -2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596148 2 N s 10 -0.200216 2 N s 11 0.190515 2 N s 2 0.153774 1 C s Vector 4 Occ=2.000000D+00 E=-5.559438D-01 MO Center= 2.8D-02, 1.4D-01, -6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.334112 2 N pz 6 0.323718 1 C s 15 -0.315688 2 N s 18 0.261554 2 N pz 19 -0.223223 3 H s 20 -0.213453 3 H s 2 0.153891 1 C s Vector 5 Occ=2.000000D+00 E=-3.912819D-01 MO Center= 1.7D-02, -1.5D-02, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462398 2 N s 6 -0.376812 1 C s 13 0.282986 2 N py 17 0.277263 2 N py 4 0.182993 1 C py 14 0.173152 2 N pz 18 0.168799 2 N pz Vector 6 Occ=2.000000D+00 E=-3.554944D-01 MO Center= 1.9D-02, -2.8D-03, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.429732 2 N px 12 0.410591 2 N px 3 0.302471 1 C px 7 0.260098 1 C px Vector 7 Occ=2.000000D+00 E=-3.100656D-01 MO Center= -3.0D-02, -5.4D-01, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.694745 1 C s 17 0.316199 2 N py 5 0.313062 1 C pz 13 0.287056 2 N py 4 -0.230085 1 C py 9 0.183562 1 C pz Vector 8 Occ=0.000000D+00 E=-7.671056D-02 MO Center= -1.7D-02, -3.2D-01, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.599875 3 H s 15 -0.438525 2 N s 9 0.405079 1 C pz 8 0.322992 1 C py 4 0.317400 1 C py 5 0.292574 1 C pz 19 0.224037 3 H s 17 -0.198231 2 N py Vector 9 Occ=0.000000D+00 E= 4.404147D-03 MO Center= -1.3D-02, -3.4D-01, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633796 1 C px 16 -0.533500 2 N px 3 0.449138 1 C px 12 -0.353928 2 N px Vector 10 Occ=0.000000D+00 E= 6.322783D-02 MO Center= -4.0D-03, -1.2D-01, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.984743 3 H s 15 -0.643270 2 N s 18 0.629568 2 N pz 9 -0.403339 1 C pz 17 0.352132 2 N py 14 0.348841 2 N pz 5 -0.207315 1 C pz 13 0.181634 2 N py Vector 11 Occ=0.000000D+00 E= 3.805428D-01 MO Center= -3.5D-02, -5.8D-01, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.927940 2 N s 6 1.844955 1 C s 8 1.513821 1 C py 9 -1.093459 1 C pz 17 0.862873 2 N py 18 -0.843754 2 N pz 20 -0.267006 3 H s 14 -0.237682 2 N pz 13 0.161305 2 N py Vector 12 Occ=0.000000D+00 E= 7.224478D-01 MO Center= -4.9D-02, -6.9D-01, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.824331 1 C pz 9 -0.825130 1 C pz 4 0.617042 1 C py 8 -0.618351 1 C py 19 -0.268040 3 H s 18 0.163190 2 N pz Vector 13 Occ=0.000000D+00 E= 7.234019D-01 MO Center= -4.7D-02, -7.0D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.064721 1 C px 3 1.038352 1 C px Vector 14 Occ=0.000000D+00 E= 7.656276D-01 MO Center= -3.5D-02, -5.6D-01, 2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.839813 1 C py 5 -0.704673 1 C pz 8 -0.630901 1 C py 9 0.596736 1 C pz 17 0.360341 2 N py 20 0.331910 3 H s 19 -0.298631 3 H s 18 -0.243560 2 N pz 6 0.196029 1 C s Vector 15 Occ=0.000000D+00 E= 8.325929D-01 MO Center= 2.3D-03, -1.7D-02, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.170510 3 H s 19 1.083263 3 H s 4 0.367234 1 C py 13 0.359626 2 N py 18 -0.296815 2 N pz 9 -0.238245 1 C pz 2 0.228963 1 C s 14 0.215445 2 N pz 8 -0.202679 1 C py 15 0.176910 2 N s Vector 16 Occ=0.000000D+00 E= 1.092109D+00 MO Center= 5.2D-02, 3.4D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150901 2 N px 12 -1.035485 2 N px 7 -0.435010 1 C px Vector 17 Occ=0.000000D+00 E= 1.113619D+00 MO Center= 2.7D-02, 8.6D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.561497 1 C s 17 1.063297 2 N py 2 -0.900246 1 C s 13 -0.781475 2 N py 20 -0.542018 3 H s 9 -0.528258 1 C pz 15 -0.478475 2 N s 19 0.427309 3 H s 18 -0.278191 2 N pz 8 0.229720 1 C py center of mass -------------- x = 0.01450510 y = -0.22033236 z = -0.18100162 moments of inertia (a.u.) ------------------ 44.271620378063 -2.173300657532 1.646238640450 -2.173300657532 21.827134482347 18.171082483080 1.646238640450 18.171082483080 22.864139842524 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020463 -0.108114 -0.108114 0.195764 1 0 1 0 -0.069357 1.453481 1.453481 -2.976319 1 0 0 1 -0.946866 1.479724 1.479724 -3.906314 2 2 0 0 -8.940681 -4.524211 -4.524211 0.107740 2 1 1 0 -0.113624 -0.578508 -0.578508 1.043392 2 1 0 1 0.130256 0.494386 0.494386 -0.858516 2 0 2 0 -10.125301 -11.053740 -11.053740 11.982179 2 0 1 1 1.242788 4.895004 4.895004 -8.547220 2 0 0 2 -6.335666 -10.950057 -10.950057 15.564449 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.081921 -1.236047 0.707405 -0.006207 -0.062289 0.033178 2 N 0.098179 0.634182 -0.743111 0.010812 0.095986 0.039474 3 H 0.000035 0.000688 -2.948968 -0.004605 -0.033697 -0.072652 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.833975 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 164.6 Time prior to 1st pass: 164.6 #quartets = 3.035D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8467736666 -1.15D+02 5.75D-03 8.84D-03 164.7 d= 0,ls=0.0,diis 2 -92.8486889758 -1.92D-03 1.93D-03 9.79D-04 164.8 d= 0,ls=0.0,diis 3 -92.8484393866 2.50D-04 1.53D-03 3.39D-03 164.8 d= 0,ls=0.0,diis 4 -92.8487926867 -3.53D-04 3.35D-04 9.22D-05 164.8 d= 0,ls=0.0,diis 5 -92.8488050982 -1.24D-05 4.76D-05 9.00D-07 164.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8488052576 -1.59D-07 8.50D-06 1.86D-08 164.9 d= 0,ls=0.0,diis 7 -92.8488052623 -4.72D-09 1.25D-06 1.68D-10 164.9 Total DFT energy = -92.848805262329 One electron energy = -169.502663832129 Coulomb energy = 66.509322624560 Exchange-Corr. energy = -12.458910168126 Nuclear repulsion energy = 22.603446113366 Numeric. integr. density = 13.999999441175 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430265D+01 MO Center= 4.6D-02, 2.9D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984668 2 N s Vector 2 Occ=2.000000D+00 E=-1.019782D+01 MO Center= -3.6D-02, -5.6D-01, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984613 1 C s Vector 3 Occ=2.000000D+00 E=-9.431222D-01 MO Center= 1.3D-02, -3.6D-02, -2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600995 2 N s 10 -0.202858 2 N s 11 0.194325 2 N s 2 0.154189 1 C s Vector 4 Occ=2.000000D+00 E=-5.805518D-01 MO Center= 2.5D-02, 1.3D-01, -7.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.350666 2 N pz 15 -0.294631 2 N s 6 0.284778 1 C s 18 0.268496 2 N pz 19 -0.234149 3 H s 20 -0.193969 3 H s Vector 5 Occ=2.000000D+00 E=-3.821075D-01 MO Center= 1.9D-02, 7.7D-03, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.410475 2 N s 6 -0.336336 1 C s 17 0.324962 2 N py 13 0.321188 2 N py 4 0.205681 1 C py 8 0.169883 1 C py 14 0.150793 2 N pz Vector 6 Occ=2.000000D+00 E=-3.570348D-01 MO Center= 1.9D-02, 7.7D-03, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.435886 2 N px 12 0.414757 2 N px 3 0.297859 1 C px 7 0.248259 1 C px Vector 7 Occ=2.000000D+00 E=-3.090619D-01 MO Center= -2.8D-02, -5.0D-01, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.732057 1 C s 5 0.341321 1 C pz 17 0.284847 2 N py 13 0.253827 2 N py 9 0.188557 1 C pz 4 -0.173584 1 C py Vector 8 Occ=0.000000D+00 E=-6.239459D-02 MO Center= -1.1D-02, -2.6D-01, -2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589551 3 H s 15 -0.462558 2 N s 8 0.379810 1 C py 4 0.363995 1 C py 9 0.353412 1 C pz 17 -0.250112 2 N py 5 0.225809 1 C pz 19 0.213749 3 H s 13 -0.179739 2 N py Vector 9 Occ=0.000000D+00 E= 1.100454D-02 MO Center= -1.1D-02, -3.1D-01, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.646257 1 C px 16 -0.536500 2 N px 3 0.450176 1 C px 12 -0.347077 2 N px Vector 10 Occ=0.000000D+00 E= 8.111667D-02 MO Center= -6.6D-03, -1.3D-01, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.092344 3 H s 15 -0.750451 2 N s 18 0.606245 2 N pz 9 -0.382525 1 C pz 17 0.382588 2 N py 14 0.317048 2 N pz 8 -0.208279 1 C py 5 -0.201394 1 C pz 13 0.195674 2 N py Vector 11 Occ=0.000000D+00 E= 3.930514D-01 MO Center= -3.2D-02, -5.3D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.972761 2 N s 6 1.929733 1 C s 8 1.380314 1 C py 9 -1.363176 1 C pz 18 -1.001090 2 N pz 17 0.741954 2 N py 20 -0.343710 3 H s 14 -0.248546 2 N pz Vector 12 Occ=0.000000D+00 E= 7.204071D-01 MO Center= -4.0D-02, -5.8D-01, 3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.843344 1 C pz 9 -0.767462 1 C pz 8 -0.618296 1 C py 4 0.571924 1 C py 19 -0.327944 3 H s 20 0.221299 3 H s 18 0.215421 2 N pz Vector 13 Occ=0.000000D+00 E= 7.281171D-01 MO Center= -3.9D-02, -6.0D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.063281 1 C px 3 1.038303 1 C px Vector 14 Occ=0.000000D+00 E= 7.829081D-01 MO Center= -3.2D-02, -5.1D-01, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.937475 1 C py 8 -0.651236 1 C py 5 -0.617768 1 C pz 18 -0.413667 2 N pz 17 0.389859 2 N py 6 0.363400 1 C s 20 -0.310243 3 H s 9 0.265544 1 C pz 19 0.216073 3 H s Vector 15 Occ=0.000000D+00 E= 8.400095D-01 MO Center= 5.1D-03, -5.1D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.102179 3 H s 20 -1.093689 3 H s 9 -0.467498 1 C pz 5 0.343135 1 C pz 13 0.283981 2 N py 14 0.267138 2 N pz 2 0.252289 1 C s 17 -0.179561 2 N py 6 -0.172429 1 C s 15 0.170684 2 N s Vector 16 Occ=0.000000D+00 E= 1.091447D+00 MO Center= 4.6D-02, 2.9D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.154714 2 N px 12 -1.036102 2 N px 7 -0.442516 1 C px Vector 17 Occ=0.000000D+00 E= 1.106550D+00 MO Center= 6.7D-02, 4.8D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.279590 2 N py 13 -0.988343 2 N py 9 -0.516526 1 C pz 6 0.484507 1 C s 18 -0.395985 2 N pz 15 -0.331661 2 N s 20 -0.312067 3 H s 2 0.255285 1 C s 19 0.254006 3 H s 14 0.213435 2 N pz center of mass -------------- x = 0.01509413 y = -0.19120206 z = -0.14614984 moments of inertia (a.u.) ------------------ 43.664120926006 -1.601584958085 1.656097400240 -1.601584958085 27.105376052346 18.234261511564 1.656097400240 18.234261511564 16.868051662654 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020498 -0.112103 -0.112103 0.203707 1 0 1 0 -0.066373 1.258149 1.258149 -2.582672 1 0 0 1 -1.020967 1.207291 1.207291 -3.435550 2 2 0 0 -8.851965 -4.466179 -4.466179 0.080392 2 1 1 0 -0.079509 -0.420626 -0.420626 0.761743 2 1 0 1 0.124943 0.491320 0.491320 -0.857696 2 0 2 0 -9.687472 -9.268727 -9.268727 8.849983 2 0 1 1 1.216583 4.978450 4.978450 -8.740316 2 0 0 2 -6.522978 -12.300120 -12.300120 18.077263 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.067564 -1.063691 0.879194 -0.005160 -0.051348 0.037523 2 N 0.087016 0.542658 -0.823093 0.009327 0.081320 0.030008 3 H -0.000024 0.000868 -2.949066 -0.004168 -0.029972 -0.067531 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.848805 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 165.1 Time prior to 1st pass: 165.1 #quartets = 3.035D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8591174150 -1.16D+02 4.60D-03 5.88D-03 165.2 d= 0,ls=0.0,diis 2 -92.8603672591 -1.25D-03 1.54D-03 5.83D-04 165.3 d= 0,ls=0.0,diis 3 -92.8602073572 1.60D-04 1.21D-03 2.13D-03 165.3 d= 0,ls=0.0,diis 4 -92.8604309246 -2.24D-04 2.38D-04 4.23D-05 165.3 d= 0,ls=0.0,diis 5 -92.8604366277 -5.70D-06 3.44D-05 5.15D-07 165.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8604367130 -8.54D-08 6.41D-06 1.14D-08 165.4 d= 0,ls=0.0,diis 7 -92.8604367158 -2.76D-09 8.02D-07 7.46D-11 165.4 Total DFT energy = -92.860436715772 One electron energy = -170.096120432035 Coulomb energy = 66.817594101078 Exchange-Corr. energy = -12.480181997808 Nuclear repulsion energy = 22.898271612993 Numeric. integr. density = 14.000000302593 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429981D+01 MO Center= 4.0D-02, 2.4D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984636 2 N s Vector 2 Occ=2.000000D+00 E=-1.019046D+01 MO Center= -2.6D-02, -4.5D-01, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984593 1 C s Vector 3 Occ=2.000000D+00 E=-9.421200D-01 MO Center= 1.3D-02, -2.9D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603724 2 N s 10 -0.205284 2 N s 11 0.198412 2 N s 5 -0.159737 1 C pz 2 0.155099 1 C s Vector 4 Occ=2.000000D+00 E=-6.021244D-01 MO Center= 2.3D-02, 1.2D-01, -7.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362650 2 N pz 15 -0.279728 2 N s 18 0.275470 2 N pz 6 0.249058 1 C s 19 -0.241691 3 H s 20 -0.176712 3 H s Vector 5 Occ=2.000000D+00 E=-3.750603D-01 MO Center= 2.0D-02, 3.2D-02, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369187 2 N py 13 0.357404 2 N py 15 0.344262 2 N s 6 -0.279960 1 C s 4 0.228134 1 C py 8 0.186357 1 C py Vector 6 Occ=2.000000D+00 E=-3.591187D-01 MO Center= 1.9D-02, 1.8D-02, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.441210 2 N px 12 0.418883 2 N px 3 0.293642 1 C px 7 0.236745 1 C px Vector 7 Occ=2.000000D+00 E=-3.077976D-01 MO Center= -2.3D-02, -4.4D-01, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.768745 1 C s 5 0.354830 1 C pz 17 0.240260 2 N py 13 0.211428 2 N py 15 -0.209767 2 N s 9 0.186604 1 C pz Vector 8 Occ=0.000000D+00 E=-4.468789D-02 MO Center= -4.9D-03, -1.8D-01, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.601135 3 H s 15 -0.482231 2 N s 8 0.428928 1 C py 4 0.393316 1 C py 17 -0.298667 2 N py 9 0.294467 1 C pz 13 -0.204845 2 N py 19 0.203894 3 H s 18 0.168992 2 N pz 5 0.151526 1 C pz Vector 9 Occ=0.000000D+00 E= 1.779639D-02 MO Center= -7.5D-03, -2.6D-01, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658718 1 C px 16 -0.539905 2 N px 3 0.450796 1 C px 12 -0.340866 2 N px Vector 10 Occ=0.000000D+00 E= 9.023451D-02 MO Center= -6.9D-03, -1.2D-01, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.156001 3 H s 15 -0.817526 2 N s 18 0.578990 2 N pz 17 0.395478 2 N py 9 -0.342602 1 C pz 14 0.287245 2 N pz 8 -0.276675 1 C py 13 0.204379 2 N py 5 -0.201327 1 C pz Vector 11 Occ=0.000000D+00 E= 4.030753D-01 MO Center= -2.6D-02, -4.6D-01, 5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.015909 1 C s 15 -2.024204 2 N s 9 -1.619602 1 C pz 8 1.189605 1 C py 18 -1.131359 2 N pz 17 0.604502 2 N py 20 -0.411390 3 H s 14 -0.245129 2 N pz Vector 12 Occ=0.000000D+00 E= 7.148779D-01 MO Center= -3.1D-02, -4.5D-01, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.844618 1 C pz 9 -0.645124 1 C pz 8 -0.576417 1 C py 4 0.496971 1 C py 19 -0.479207 3 H s 20 0.427748 3 H s 18 0.303970 2 N pz 2 -0.159908 1 C s Vector 13 Occ=0.000000D+00 E= 7.325039D-01 MO Center= -2.9D-02, -4.8D-01, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.061229 1 C px 3 1.038107 1 C px Vector 14 Occ=0.000000D+00 E= 7.728674D-01 MO Center= -2.3D-02, -3.6D-01, -8.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.914440 1 C py 8 -0.719910 1 C py 20 -0.668562 3 H s 19 0.544660 3 H s 18 -0.396819 2 N pz 5 -0.369762 1 C pz 6 0.330789 1 C s 17 0.316669 2 N py 2 0.178500 1 C s 13 0.177192 2 N py Vector 15 Occ=0.000000D+00 E= 8.756338D-01 MO Center= 8.2D-04, -1.1D-01, -4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.911923 3 H s 20 -0.768899 3 H s 5 0.625236 1 C pz 6 -0.543195 1 C s 9 -0.464135 1 C pz 17 -0.328456 2 N py 14 0.317723 2 N pz 2 0.315195 1 C s 4 -0.308484 1 C py 15 0.248042 2 N s Vector 16 Occ=0.000000D+00 E= 1.090742D+00 MO Center= 4.0D-02, 2.4D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.159175 2 N px 12 -1.036331 2 N px 7 -0.451416 1 C px Vector 17 Occ=0.000000D+00 E= 1.099837D+00 MO Center= 5.5D-02, 3.7D-01, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.211259 2 N py 13 -0.988747 2 N py 9 -0.477317 1 C pz 2 0.373057 1 C s 18 -0.309349 2 N pz 15 -0.255354 2 N s 6 0.216816 1 C s 20 -0.206257 3 H s 19 0.181570 3 H s 14 0.177595 2 N pz center of mass -------------- x = 0.01683207 y = -0.14946938 z = -0.10410214 moments of inertia (a.u.) ------------------ 43.077916216163 -1.057192149356 1.497589857291 -1.057192149356 32.115358602441 16.569228634115 1.497589857291 16.569228634115 11.166614536357 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019811 -0.123529 -0.123529 0.227246 1 0 1 0 -0.060787 0.979043 0.979043 -2.018874 1 0 0 1 -1.087287 0.890187 0.890187 -2.867662 2 2 0 0 -8.772781 -4.413806 -4.413806 0.054832 2 1 1 0 -0.049809 -0.272188 -0.272188 0.494566 2 1 0 1 0.108383 0.440426 0.440426 -0.772469 2 0 2 0 -9.301164 -7.567438 -7.567438 5.833712 2 0 1 1 1.075365 4.575301 4.575301 -8.075237 2 0 0 2 -6.699991 -13.583345 -13.583345 20.466699 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.050087 -0.859199 1.033959 -0.003868 -0.038090 0.037785 2 N 0.075384 0.447912 -0.874603 0.007382 0.062623 0.023951 3 H 0.000075 0.000936 -2.949195 -0.003514 -0.024533 -0.061736 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.860437 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 165.6 Time prior to 1st pass: 165.6 #quartets = 3.033D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8681918850 -1.16D+02 3.50D-03 3.54D-03 165.8 d= 0,ls=0.0,diis 2 -92.8689113821 -7.19D-04 1.25D-03 4.00D-04 165.9 d= 0,ls=0.0,diis 3 -92.8688087320 1.03D-04 9.82D-04 1.39D-03 165.9 d= 0,ls=0.0,diis 4 -92.8689538657 -1.45D-04 1.87D-04 2.59D-05 165.9 d= 0,ls=0.0,diis 5 -92.8689573582 -3.49D-06 2.46D-05 2.51D-07 166.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8689573994 -4.12D-08 4.58D-06 6.13D-09 166.0 d= 0,ls=0.0,diis 7 -92.8689574009 -1.43D-09 5.34D-07 3.24D-11 166.0 Total DFT energy = -92.868957400854 One electron energy = -170.361789932900 Coulomb energy = 66.955557470189 Exchange-Corr. energy = -12.491868669969 Nuclear repulsion energy = 23.029143731825 Numeric. integr. density = 14.000000037358 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429847D+01 MO Center= 3.3D-02, 1.8D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984596 2 N s Vector 2 Occ=2.000000D+00 E=-1.018706D+01 MO Center= -1.7D-02, -3.5D-01, 6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984608 1 C s Vector 3 Occ=2.000000D+00 E=-9.377390D-01 MO Center= 1.2D-02, -2.5D-02, -2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606555 2 N s 10 -0.207475 2 N s 11 0.202199 2 N s 5 -0.172271 1 C pz 2 0.154697 1 C s Vector 4 Occ=2.000000D+00 E=-6.213228D-01 MO Center= 2.0D-02, 9.1D-02, -7.8D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.370248 2 N pz 18 0.281919 2 N pz 15 -0.265198 2 N s 19 -0.246744 3 H s 6 0.223336 1 C s 20 -0.159905 3 H s Vector 5 Occ=2.000000D+00 E=-3.684122D-01 MO Center= 1.9D-02, 2.9D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.403249 2 N py 13 0.384663 2 N py 15 0.269326 2 N s 4 0.250692 1 C py 6 -0.225637 1 C s 8 0.199970 1 C py Vector 6 Occ=2.000000D+00 E=-3.591992D-01 MO Center= 1.8D-02, 1.7D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.446530 2 N px 12 0.421979 2 N px 3 0.289258 1 C px 7 0.228506 1 C px Vector 7 Occ=2.000000D+00 E=-3.078335D-01 MO Center= -1.5D-02, -3.5D-01, 8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.792645 1 C s 5 0.357982 1 C pz 15 -0.261483 2 N s 17 0.192450 2 N py 9 0.183639 1 C pz 13 0.168120 2 N py 1 -0.154939 1 C s Vector 8 Occ=0.000000D+00 E=-2.472566D-02 MO Center= 6.0D-04, -1.3D-01, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.595666 3 H s 8 0.483489 1 C py 15 -0.481424 2 N s 4 0.411859 1 C py 17 -0.353433 2 N py 9 0.232915 1 C pz 13 -0.232984 2 N py 18 0.195228 2 N pz 19 0.185553 3 H s Vector 9 Occ=0.000000D+00 E= 2.028261D-02 MO Center= -3.1D-03, -2.0D-01, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664485 1 C px 16 -0.538293 2 N px 3 0.451992 1 C px 12 -0.335348 2 N px Vector 10 Occ=0.000000D+00 E= 9.094610D-02 MO Center= -5.7D-03, -9.2D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.210376 3 H s 15 -0.876772 2 N s 18 0.557142 2 N pz 17 0.377696 2 N py 8 -0.316560 1 C py 9 -0.271278 1 C pz 14 0.259062 2 N pz 5 -0.199516 1 C pz 13 0.200078 2 N py Vector 11 Occ=0.000000D+00 E= 4.066543D-01 MO Center= -1.8D-02, -3.6D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.055649 1 C s 15 -2.025140 2 N s 9 -1.817097 1 C pz 18 -1.240060 2 N pz 8 0.924649 1 C py 20 -0.482567 3 H s 17 0.456806 2 N py 14 -0.240077 2 N pz Vector 12 Occ=0.000000D+00 E= 6.993840D-01 MO Center= -2.2D-02, -3.1D-01, -2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842234 1 C pz 20 0.712686 3 H s 19 -0.697555 3 H s 9 -0.526254 1 C pz 18 0.379216 2 N pz 8 -0.342509 1 C py 4 0.276465 1 C py 2 -0.239271 1 C s Vector 13 Occ=0.000000D+00 E= 7.359938D-01 MO Center= -1.9D-02, -3.7D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.059665 1 C px 3 1.037786 1 C px Vector 14 Occ=0.000000D+00 E= 7.531391D-01 MO Center= -1.6D-02, -3.1D-01, 3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.987140 1 C py 8 -0.920370 1 C py 20 -0.524042 3 H s 19 0.419265 3 H s 18 -0.229335 2 N pz 17 0.212345 2 N py 9 -0.184488 1 C pz 6 0.181912 1 C s Vector 15 Occ=0.000000D+00 E= 9.202207D-01 MO Center= -4.9D-04, -1.5D-01, -5.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.794194 1 C s 19 0.797358 3 H s 5 0.726121 1 C pz 20 -0.577343 3 H s 2 0.476666 1 C s 9 -0.397955 1 C pz 14 0.355128 2 N pz 17 -0.322834 2 N py 4 -0.292648 1 C py 18 0.292106 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089372D+00 MO Center= 3.3D-02, 1.8D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.159338 2 N px 12 -1.036170 2 N px 7 -0.453171 1 C px Vector 17 Occ=0.000000D+00 E= 1.094531D+00 MO Center= 4.6D-02, 2.8D-01, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175103 2 N py 13 -1.001644 2 N py 9 -0.402418 1 C pz 2 0.337373 1 C s 8 -0.259342 1 C py 18 -0.221589 2 N pz 15 -0.188277 2 N s 5 0.161744 1 C pz center of mass -------------- x = 0.01824773 y = -0.11635891 z = -0.06740052 moments of inertia (a.u.) ------------------ 43.096392445962 -0.601250959459 1.216216054113 -0.601250959459 36.814689382668 13.676661860054 1.216216054113 13.676661860054 6.397552615494 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018896 -0.132634 -0.132634 0.246372 1 0 1 0 -0.052970 0.759285 0.759285 -1.571539 1 0 0 1 -1.129403 0.621292 0.621292 -2.371987 2 2 0 0 -8.720584 -4.377019 -4.377019 0.033453 2 1 1 0 -0.025944 -0.148931 -0.148931 0.271917 2 1 0 1 0.083793 0.354248 0.354248 -0.624703 2 0 2 0 -9.000343 -6.176420 -6.176420 3.352497 2 0 1 1 0.841634 3.787458 3.787458 -6.733282 2 0 0 2 -6.852324 -14.802990 -14.802990 22.753656 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.031879 -0.653683 1.166489 -0.003227 -0.031755 0.049213 2 N 0.062514 0.335663 -0.917371 0.005873 0.049059 0.003592 3 H 0.000049 0.000918 -2.949320 -0.002646 -0.017304 -0.052804 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.868957 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 166.2 Time prior to 1st pass: 166.2 #quartets = 3.069D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8796891979 -1.17D+02 2.41D-03 1.78D-03 166.5 d= 0,ls=0.0,diis 2 -92.8800534084 -3.64D-04 4.61D-04 5.15D-05 166.5 d= 0,ls=0.0,diis 3 -92.8800461625 7.25D-06 3.45D-04 1.44D-04 166.5 d= 0,ls=0.0,diis 4 -92.8800606720 -1.45D-05 9.34D-05 6.36D-06 166.6 d= 0,ls=0.0,diis 5 -92.8800614750 -8.03D-07 1.04D-05 6.29D-08 166.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8800614839 -8.91D-09 2.59D-06 2.94D-09 166.6 d= 0,ls=0.0,diis 7 -92.8800614844 -5.20D-10 2.10D-07 6.96D-12 166.7 Total DFT energy = -92.880061484410 One electron energy = -171.666681563770 Coulomb energy = 67.616520806425 Exchange-Corr. energy = -12.539483718714 Nuclear repulsion energy = 23.709582991650 Numeric. integr. density = 14.000001076767 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429363D+01 MO Center= 1.7D-02, 1.8D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984588 2 N s Vector 2 Occ=2.000000D+00 E=-1.017602D+01 MO Center= -1.5D-02, -3.2D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984619 1 C s Vector 3 Occ=2.000000D+00 E=-9.461133D-01 MO Center= 3.9D-03, -1.1D-01, -2.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610193 2 N s 10 -0.210706 2 N s 11 0.206838 2 N s 5 -0.184947 1 C pz 2 0.155914 1 C s Vector 4 Occ=2.000000D+00 E=-6.508427D-01 MO Center= 1.0D-02, -1.0D-03, -8.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381671 2 N pz 18 0.285336 2 N pz 19 -0.257258 3 H s 15 -0.246988 2 N s 6 0.184157 1 C s Vector 5 Occ=2.000000D+00 E=-3.691137D-01 MO Center= 1.1D-02, -6.1D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.436207 2 N py 13 0.413909 2 N py 4 0.270770 1 C py 8 0.203518 1 C py Vector 6 Occ=2.000000D+00 E=-3.671361D-01 MO Center= 7.8D-03, -8.2D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.448850 2 N px 12 0.425535 2 N px 3 0.285770 1 C px 7 0.212750 1 C px Vector 7 Occ=2.000000D+00 E=-3.036577D-01 MO Center= -1.7D-02, -3.6D-01, 8.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.833912 1 C s 5 0.351228 1 C pz 15 -0.323874 2 N s 9 0.174435 1 C pz 1 -0.165621 1 C s Vector 8 Occ=0.000000D+00 E= 1.480339D-02 MO Center= -9.4D-04, -1.6D-01, 7.6D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575241 1 C py 20 0.521931 3 H s 17 -0.473697 2 N py 4 0.423910 1 C py 15 -0.401840 2 N s 13 -0.284824 2 N py 9 0.190319 1 C pz 18 0.169855 2 N pz Vector 9 Occ=0.000000D+00 E= 3.202955D-02 MO Center= -6.4D-03, -2.3D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.684191 1 C px 16 -0.549119 2 N px 3 0.449602 1 C px 12 -0.328566 2 N px Vector 10 Occ=0.000000D+00 E= 9.163074D-02 MO Center= -5.5D-03, -6.0D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.349509 3 H s 15 -0.974805 2 N s 18 0.605215 2 N pz 8 -0.291708 1 C py 17 0.247208 2 N py 14 0.242512 2 N pz 5 -0.189056 1 C pz Vector 11 Occ=0.000000D+00 E= 4.150037D-01 MO Center= -1.7D-02, -3.5D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.215980 1 C s 15 -2.154160 2 N s 9 -2.045613 1 C pz 18 -1.325616 2 N pz 8 0.645510 1 C py 20 -0.519031 3 H s 17 0.322117 2 N py 14 -0.206698 2 N pz Vector 12 Occ=0.000000D+00 E= 6.769067D-01 MO Center= -1.7D-02, -2.0D-01, -7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.920589 3 H s 19 0.857424 3 H s 5 -0.766800 1 C pz 18 -0.448891 2 N pz 2 0.302273 1 C s 9 0.303393 1 C pz 6 0.238359 1 C s 15 -0.155826 2 N s 17 0.156270 2 N py Vector 13 Occ=0.000000D+00 E= 7.391804D-01 MO Center= -1.6D-02, -3.3D-01, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.051662 1 C px 3 1.034076 1 C px Vector 14 Occ=0.000000D+00 E= 7.427732D-01 MO Center= -1.4D-02, -3.1D-01, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.016777 1 C py 8 -1.008274 1 C py 9 -0.251513 1 C pz 20 -0.246454 3 H s 19 0.193867 3 H s Vector 15 Occ=0.000000D+00 E= 9.758719D-01 MO Center= -1.1D-02, -2.9D-01, 4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.272655 1 C s 2 -0.825590 1 C s 5 -0.762101 1 C pz 19 -0.606831 3 H s 18 -0.463111 2 N pz 15 -0.355322 2 N s 14 -0.287713 2 N pz 17 0.284818 2 N py 20 0.272301 3 H s 9 0.247559 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089047D+00 MO Center= 1.7D-02, 1.8D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.167749 2 N px 12 -1.033269 2 N px 7 -0.475281 1 C px 17 -0.165653 2 N py Vector 17 Occ=0.000000D+00 E= 1.090519D+00 MO Center= 2.7D-02, 7.9D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.156397 2 N py 13 -1.013078 2 N py 8 -0.405459 1 C py 2 0.297083 1 C s 9 -0.245491 1 C pz 16 0.164312 2 N px center of mass -------------- x = 0.00459857 y = -0.25196533 z = -0.11436504 moments of inertia (a.u.) ------------------ 41.138762144700 -0.248775900280 0.824788847913 -0.248775900280 38.430443376395 9.690697322982 0.824788847913 9.690697322982 2.755281791160 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.008437 -0.035216 -0.035216 0.061994 1 0 1 0 0.059124 1.730821 1.730821 -3.402518 1 0 0 1 -1.174956 0.915581 0.915581 -3.006117 2 2 0 0 -8.594218 -4.303121 -4.303121 0.012025 2 1 1 0 -0.010902 -0.059820 -0.059820 0.108738 2 1 0 1 0.055547 0.237407 0.237407 -0.419266 2 0 2 0 -8.744391 -5.483852 -5.483852 2.223313 2 0 1 1 0.564046 2.510733 2.510733 -4.457419 2 0 0 2 -6.857139 -15.275408 -15.275408 23.693676 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.027664 -0.607583 1.155681 -0.001081 -0.008958 0.013233 2 N 0.032586 0.034584 -0.998703 0.002272 0.014912 0.010913 3 H -0.000124 0.000886 -2.949276 -0.001190 -0.005954 -0.024146 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880061 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 166.8 Time prior to 1st pass: 166.8 #quartets = 3.071D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8823873531 -1.17D+02 1.33D-03 5.91D-04 167.4 d= 0,ls=0.0,diis 2 -92.8825077679 -1.20D-04 1.47D-04 7.44D-06 167.4 d= 0,ls=0.0,diis 3 -92.8825093630 -1.60D-06 6.46D-05 7.14D-07 167.5 d= 0,ls=0.0,diis 4 -92.8825094093 -4.63D-08 2.65D-05 9.07D-07 167.5 d= 0,ls=0.0,diis 5 -92.8825095037 -9.43D-08 4.79D-06 1.66D-08 167.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8825095059 -2.27D-09 5.70D-07 1.77D-10 167.5 d= 0,ls=0.0,diis 7 -92.8825095060 -2.37D-11 1.88D-07 6.42D-12 167.6 Total DFT energy = -92.882509505959 One electron energy = -172.544995254734 Coulomb energy = 68.059907353973 Exchange-Corr. energy = -12.572161765630 Nuclear repulsion energy = 24.174740160433 Numeric. integr. density = 14.000001628345 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429026D+01 MO Center= -5.6D-03, -1.4D-01, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.016945D+01 MO Center= -1.5D-02, -3.2D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984646 1 C s Vector 3 Occ=2.000000D+00 E=-9.536415D-01 MO Center= -7.9D-03, -1.9D-01, -2.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612514 2 N s 10 -0.212540 2 N s 11 0.208866 2 N s 5 -0.192425 1 C pz 2 0.156498 1 C s Vector 4 Occ=2.000000D+00 E=-6.667875D-01 MO Center= -3.3D-03, -9.3D-02, -8.5D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386662 2 N pz 18 0.281288 2 N pz 19 -0.263626 3 H s 15 -0.239347 2 N s 6 0.168189 1 C s Vector 5 Occ=2.000000D+00 E=-3.730073D-01 MO Center= -8.2D-03, -1.9D-01, -2.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.449482 2 N px 12 0.427892 2 N px 3 0.285587 1 C px 7 0.204875 1 C px Vector 6 Occ=2.000000D+00 E=-3.730073D-01 MO Center= -8.2D-03, -1.9D-01, -2.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.444031 2 N py 13 0.422703 2 N py 4 0.282124 1 C py 8 0.202391 1 C py Vector 7 Occ=2.000000D+00 E=-3.000616D-01 MO Center= -1.7D-02, -3.7D-01, 9.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847023 1 C s 5 0.351132 1 C pz 15 -0.340178 2 N s 9 0.172028 1 C pz 1 -0.168039 1 C s 18 -0.150059 2 N pz Vector 8 Occ=0.000000D+00 E= 3.943177D-02 MO Center= -1.2D-02, -2.8D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.702050 1 C px 16 -0.562267 2 N px 3 0.450839 1 C px 12 -0.328223 2 N px Vector 9 Occ=0.000000D+00 E= 3.943178D-02 MO Center= -1.2D-02, -2.8D-01, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.693578 1 C py 17 -0.555480 2 N py 4 0.445398 1 C py 13 -0.324262 2 N py Vector 10 Occ=0.000000D+00 E= 9.092947D-02 MO Center= 3.0D-03, 3.5D-02, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.514430 3 H s 15 -1.076858 2 N s 18 0.646409 2 N pz 14 0.227157 2 N pz 19 0.180574 3 H s 5 -0.163418 1 C pz 6 -0.161007 1 C s Vector 11 Occ=0.000000D+00 E= 4.179601D-01 MO Center= -1.6D-02, -3.4D-01, 7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.312551 1 C s 15 -2.239910 2 N s 9 -2.177906 1 C pz 18 -1.360854 2 N pz 20 -0.506520 3 H s 8 0.340300 1 C py 17 0.212641 2 N py 14 -0.186432 2 N pz Vector 12 Occ=0.000000D+00 E= 6.666987D-01 MO Center= -3.4D-03, -9.3D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.967874 3 H s 19 0.900506 3 H s 5 -0.712597 1 C pz 18 -0.497118 2 N pz 6 0.329312 1 C s 2 0.323976 1 C s 15 -0.305783 2 N s 9 0.152047 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398948D-01 MO Center= -1.5D-02, -3.3D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.045261 1 C py 4 1.031113 1 C py 9 -0.163197 1 C pz 5 0.160998 1 C pz Vector 14 Occ=0.000000D+00 E= 7.398948D-01 MO Center= -1.5D-02, -3.3D-01, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.057893 1 C px 3 1.043576 1 C px Vector 15 Occ=0.000000D+00 E= 9.929356D-01 MO Center= -1.6D-02, -3.4D-01, 7.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.490342 1 C s 2 -0.985094 1 C s 5 -0.771057 1 C pz 18 -0.596686 2 N pz 19 -0.509426 3 H s 15 -0.376576 2 N s 9 0.194488 1 C pz 14 -0.183489 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089401D+00 MO Center= -5.6D-03, -1.4D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.173624 2 N py 13 -1.030999 2 N py 8 -0.491547 1 C py 18 0.183292 2 N pz 14 -0.161018 2 N pz Vector 17 Occ=0.000000D+00 E= 1.089401D+00 MO Center= -5.5D-03, -1.4D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187817 2 N px 12 -1.043467 2 N px 7 -0.497488 1 C px center of mass -------------- x = -0.01754442 y = -0.40576896 z = -0.12898588 moments of inertia (a.u.) ------------------ 39.766826868628 -0.047264358657 0.302482925762 -0.047264358657 38.821396856589 6.065656264398 0.302482925762 6.065656264398 0.950144231804 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.009024 0.122057 0.122057 -0.235091 1 0 1 0 0.184150 2.825333 2.825333 -5.466516 1 0 0 1 -1.178436 0.999217 0.999217 -3.176870 2 2 0 0 -8.517680 -4.261511 -4.261511 0.005342 2 1 1 0 -0.005502 -0.062662 -0.062662 0.119822 2 1 0 1 0.010612 0.068316 0.068316 -0.126019 2 0 2 0 -8.637668 -5.667727 -5.667727 2.697786 2 0 1 1 0.267540 1.316031 1.316031 -2.364522 2 0 0 2 -7.017672 -15.404756 -15.404756 23.791841 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.027564 -0.606244 1.154028 0.000170 0.003471 -0.022209 2 N -0.010488 -0.265085 -1.029358 -0.000159 -0.003335 0.021341 3 H 0.003706 0.026545 -2.895533 -0.000011 -0.000135 0.000868 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882510 string: sum0,sum0_old= 0.23203265363035294 0.25194242338379419 2 T 5.0000000000000010E-002 0 @zts 3 0.088350 0.408032 -92.9073051 -92.7801004 -92.8825095 -92.7781303 -92.8430347 string: Path Energy # 3 string: 1 -92.907305070000064 string: 2 -92.904311304958242 string: 3 -92.896892939670565 string: 4 -92.884771684340606 string: 5 -92.867748410294865 string: 6 -92.846145320713177 string: 7 -92.823218748434357 string: 8 -92.801087790958718 string: 9 -92.785529306254830 string: 10 -92.778130344279219 string: 11 -92.780100368895830 string: 12 -92.790045636922869 string: 13 -92.803454882375661 string: 14 -92.817207205809552 string: 15 -92.833975175671299 string: 16 -92.848805262328696 string: 17 -92.860436715772437 string: 18 -92.868957400854129 string: 19 -92.880061484409850 string: 20 -92.882509505958552 string: iteration # 4 string: = 1.1601632681517647E-002 string: = 1.1601632681517647E-002 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 167.7 Time prior to 1st pass: 167.7 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9074425081 -1.17D+02 4.73D-04 8.38D-05 167.9 d= 0,ls=0.0,diis 2 -92.9074481150 -5.61D-06 2.68D-04 2.49D-05 167.9 d= 0,ls=0.0,diis 3 -92.9074464326 1.68D-06 1.52D-04 4.07D-05 167.9 d= 0,ls=0.0,diis 4 -92.9074506499 -4.22D-06 2.51D-05 1.05D-06 168.0 d= 0,ls=0.0,diis 5 -92.9074507731 -1.23D-07 1.53D-06 7.08D-10 168.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9074507732 -8.65D-11 3.63D-07 1.26D-10 168.1 d= 0,ls=0.0,diis 7 -92.9074507732 -1.52D-11 1.65D-08 4.82D-14 168.1 Total DFT energy = -92.907450773220 One electron energy = -172.206637769828 Coulomb energy = 67.914779334942 Exchange-Corr. energy = -12.570241489060 Nuclear repulsion energy = 23.954649150726 Numeric. integr. density = 14.000000246449 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427674D+01 MO Center= 1.7D-10, 3.3D-11, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985349 2 N s Vector 2 Occ=2.000000D+00 E=-1.017696D+01 MO Center= -3.7D-10, -4.3D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984574 1 C s Vector 3 Occ=2.000000D+00 E=-9.467479D-01 MO Center= 1.0D-09, 1.5D-10, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608493 2 N s 5 0.212770 1 C pz 14 -0.198209 2 N pz 10 -0.195338 2 N s 11 0.187793 2 N s 2 0.173410 1 C s 18 -0.162391 2 N pz 1 -0.156552 1 C s Vector 4 Occ=2.000000D+00 E=-6.031785D-01 MO Center= 1.2D-09, 1.1D-10, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397525 1 C s 5 -0.308596 1 C pz 19 0.288954 3 H s 9 -0.184498 1 C pz 15 -0.174681 2 N s 20 0.150185 3 H s Vector 5 Occ=2.000000D+00 E=-3.656273D-01 MO Center= 1.7D-07, 1.7D-08, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564488 2 N s 14 0.417190 2 N pz 18 0.359847 2 N pz 5 -0.238353 1 C pz 20 0.154699 3 H s Vector 6 Occ=2.000000D+00 E=-3.652585D-01 MO Center= -8.9D-11, -1.8D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378394 2 N py 4 0.364942 1 C py 17 0.333215 2 N py 8 0.328340 1 C py Vector 7 Occ=2.000000D+00 E=-3.652585D-01 MO Center= -1.7D-07, 5.1D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378394 2 N px 3 0.364942 1 C px 16 0.333215 2 N px 7 0.328340 1 C px Vector 8 Occ=0.000000D+00 E= 3.215155D-02 MO Center= -1.4D-10, -1.0D-09, -2.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.678258 1 C py 17 -0.644505 2 N py 13 -0.402570 2 N py 4 0.383464 1 C py Vector 9 Occ=0.000000D+00 E= 3.215155D-02 MO Center= -9.8D-09, -1.0D-11, -2.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.678258 1 C px 16 -0.644505 2 N px 12 -0.402570 2 N px 3 0.383464 1 C px Vector 10 Occ=0.000000D+00 E= 1.028570D-01 MO Center= 1.1D-08, 1.1D-09, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.707013 3 H s 6 1.697345 1 C s 9 -0.528096 1 C pz 18 0.257516 2 N pz 5 -0.235526 1 C pz 15 -0.234397 2 N s 19 -0.176015 3 H s 14 0.174255 2 N pz Vector 11 Occ=0.000000D+00 E= 3.656970D-01 MO Center= 3.4D-09, 5.0D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.935663 1 C pz 15 -2.878527 2 N s 20 1.995911 3 H s 6 1.445535 1 C s 18 1.229058 2 N pz 19 -0.341055 3 H s 2 -0.178086 1 C s 5 0.162359 1 C pz Vector 12 Occ=0.000000D+00 E= 6.940034D-01 MO Center= -4.0D-10, -7.5D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069305 1 C py 4 1.050874 1 C py Vector 13 Occ=0.000000D+00 E= 6.940034D-01 MO Center= -2.0D-09, -4.7D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069305 1 C px 3 1.050874 1 C px Vector 14 Occ=0.000000D+00 E= 8.531541D-01 MO Center= -2.9D-09, -3.7D-10, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.411731 1 C pz 15 -1.063642 2 N s 20 0.994286 3 H s 5 -0.893005 1 C pz 19 0.630520 3 H s 6 -0.321835 1 C s 14 -0.182889 2 N pz Vector 15 Occ=0.000000D+00 E= 1.005873D+00 MO Center= -4.9D-09, -6.3D-10, 9.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.552683 2 N pz 6 1.370442 1 C s 15 -1.353243 2 N s 19 0.877133 3 H s 9 0.813999 1 C pz 5 0.592298 1 C pz 20 -0.530581 3 H s 14 -0.481398 2 N pz 2 0.217490 1 C s 11 -0.167266 2 N s Vector 16 Occ=0.000000D+00 E= 1.137507D+00 MO Center= 1.8D-10, 1.2D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.195631 2 N py 13 -1.043650 2 N py 8 -0.465494 1 C py Vector 17 Occ=0.000000D+00 E= 1.137507D+00 MO Center= 9.2D-09, 3.4D-11, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.195631 2 N px 12 -1.043650 2 N px 7 -0.465494 1 C px center of mass -------------- x = -0.00000000 y = -0.00000000 z = 0.10940898 moments of inertia (a.u.) ------------------ 40.435875750201 -0.000000000000 -0.000000012971 -0.000000000000 40.435875750201 -0.000000001956 -0.000000012971 -0.000000001956 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.070717 -0.541461 -0.541461 0.012204 2 2 0 0 -8.425441 -4.212720 -4.212720 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.425441 -4.212720 -4.212720 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.444579 -16.069711 -16.069711 24.694842 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.944546 0.000000 0.000000 0.019877 2 N 0.000000 0.000000 1.232801 -0.000000 -0.000000 -0.021398 3 H 0.000000 0.000000 -2.950127 -0.000000 -0.000000 0.001521 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907451 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 168.3 Time prior to 1st pass: 168.3 #quartets = 3.069D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8609610411 -1.17D+02 2.41D-02 2.48D-01 168.5 d= 0,ls=0.0,diis 2 -92.9038918377 -4.29D-02 3.06D-03 2.86D-03 168.5 d= 0,ls=0.0,diis 3 -92.9040209185 -1.29D-04 1.89D-03 3.77D-03 168.6 d= 0,ls=0.0,diis 4 -92.9043281860 -3.07D-04 6.92D-04 8.51D-04 168.6 d= 0,ls=0.0,diis 5 -92.9044229480 -9.48D-05 4.35D-05 1.19D-06 168.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9044231468 -1.99D-07 7.57D-06 3.31D-08 168.7 d= 0,ls=0.0,diis 7 -92.9044231511 -4.26D-09 2.29D-06 1.34D-09 168.7 Total DFT energy = -92.904423151095 One electron energy = -172.291850382536 Coulomb energy = 67.957124564354 Exchange-Corr. energy = -12.573488894478 Nuclear repulsion energy = 24.003791561565 Numeric. integr. density = 14.000000474632 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427713D+01 MO Center= 9.4D-02, -2.0D-02, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985199 2 N s Vector 2 Occ=2.000000D+00 E=-1.017613D+01 MO Center= -9.2D-02, 1.4D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984567 1 C s Vector 3 Occ=2.000000D+00 E=-9.474107D-01 MO Center= 2.3D-02, -6.7D-03, 1.5D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595348 2 N s 5 0.208437 1 C pz 10 -0.194892 2 N s 14 -0.195824 2 N pz 11 0.189100 2 N s 2 0.174122 1 C s 1 -0.156758 1 C s 18 -0.154791 2 N pz 6 0.153041 1 C s Vector 4 Occ=2.000000D+00 E=-6.043369D-01 MO Center= -4.7D-02, 7.4D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398044 1 C s 5 -0.310551 1 C pz 19 0.290735 3 H s 15 -0.188664 2 N s 9 -0.177078 1 C pz 20 0.151641 3 H s Vector 5 Occ=2.000000D+00 E=-3.708675D-01 MO Center= 1.6D-01, -3.0D-02, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.425501 2 N s 12 0.298696 2 N px 16 0.262564 2 N px 14 0.244446 2 N pz 3 0.231233 1 C px 7 0.220938 1 C px 18 0.207063 2 N pz 5 -0.180963 1 C pz 6 -0.151719 1 C s Vector 6 Occ=2.000000D+00 E=-3.657117D-01 MO Center= 5.4D-03, -3.6D-03, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373489 2 N py 4 0.359154 1 C py 17 0.329178 2 N py 8 0.322860 1 C py Vector 7 Occ=2.000000D+00 E=-3.607789D-01 MO Center= -7.8D-02, 1.0D-02, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.377902 2 N s 14 0.342009 2 N pz 18 0.295196 2 N pz 3 -0.275297 1 C px 7 -0.234849 1 C px 12 -0.217133 2 N px 16 -0.190190 2 N px 5 -0.155065 1 C pz Vector 8 Occ=0.000000D+00 E= 1.633710D-02 MO Center= -1.3D-01, 2.0D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.576860 1 C px 16 0.576505 2 N px 6 0.541454 1 C s 20 -0.523237 3 H s 12 0.379483 2 N px 3 -0.347327 1 C px 9 -0.184375 1 C pz Vector 9 Occ=0.000000D+00 E= 3.202625D-02 MO Center= -1.2D-02, -4.2D-04, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669052 1 C py 17 -0.634832 2 N py 13 -0.396502 2 N py 4 0.378441 1 C py Vector 10 Occ=0.000000D+00 E= 1.234377D-01 MO Center= 7.0D-02, -1.2D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.684566 3 H s 6 1.647750 1 C s 9 -0.514734 1 C pz 7 0.374108 1 C px 18 0.296450 2 N pz 15 -0.271546 2 N s 5 -0.239048 1 C pz 16 -0.228566 2 N px 14 0.173139 2 N pz Vector 11 Occ=0.000000D+00 E= 3.616512D-01 MO Center= 5.9D-02, -1.2D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.851827 1 C pz 15 -2.829872 2 N s 20 1.886056 3 H s 6 1.455044 1 C s 18 1.181876 2 N pz 19 -0.312470 3 H s 7 0.305205 1 C px 16 0.256875 2 N px 2 -0.169052 1 C s 5 0.154186 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942421D-01 MO Center= -1.0D-01, 1.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.053712 1 C py 4 1.035798 1 C py 7 -0.180232 1 C px 3 0.177168 1 C px Vector 13 Occ=0.000000D+00 E= 6.986422D-01 MO Center= -2.5D-01, 4.2D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.034324 1 C px 7 -1.031894 1 C px 20 0.241936 3 H s 9 0.240460 1 C pz 4 -0.176891 1 C py 8 0.176100 1 C py 15 -0.165360 2 N s Vector 14 Occ=0.000000D+00 E= 8.380523D-01 MO Center= -2.3D-01, 3.7D-02, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.304666 1 C pz 15 -1.015361 2 N s 20 0.888365 3 H s 5 -0.823605 1 C pz 19 0.696859 3 H s 6 -0.344705 1 C s 14 -0.207583 2 N pz Vector 15 Occ=0.000000D+00 E= 9.950979D-01 MO Center= 4.0D-02, -9.4D-03, 5.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.504486 2 N pz 6 1.301852 1 C s 15 -1.226435 2 N s 19 0.831110 3 H s 5 0.682459 1 C pz 20 -0.631899 3 H s 9 0.548543 1 C pz 14 -0.437603 2 N pz 2 0.288395 1 C s Vector 16 Occ=0.000000D+00 E= 1.137004D+00 MO Center= 9.7D-02, -2.0D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.178805 2 N py 13 -1.028607 2 N py 8 -0.459699 1 C py 16 0.201622 2 N px 12 -0.175932 2 N px Vector 17 Occ=0.000000D+00 E= 1.141712D+00 MO Center= 2.4D-01, -4.4D-02, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.137467 2 N px 12 -0.993996 2 N px 6 0.414888 1 C s 7 -0.394643 1 C px 9 0.365758 1 C pz 2 -0.274292 1 C s 14 -0.221619 2 N pz 15 -0.203721 2 N s 17 -0.194834 2 N py 13 0.170382 2 N py center of mass -------------- x = 0.01504016 y = -0.00745788 z = 0.07091475 moments of inertia (a.u.) ------------------ 39.367110448967 0.146345739354 -4.950786886458 0.146345739354 40.147969662316 0.912313940565 -4.950786886458 0.912313940565 0.833960397896 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031424 -0.117147 -0.117147 0.202871 1 0 1 0 0.007131 0.053863 0.053863 -0.100595 1 0 0 1 -1.054342 -0.273394 -0.273394 -0.507553 2 2 0 0 -8.439812 -4.423261 -4.423261 0.406711 2 1 1 0 0.003322 0.039000 0.039000 -0.074678 2 1 0 1 -0.203585 -1.346499 -1.346499 2.489413 2 0 2 0 -8.423910 -4.218967 -4.218967 0.014024 2 0 1 1 0.038124 0.250781 0.250781 -0.463437 2 0 0 2 -7.389577 -15.721484 -15.721484 24.053391 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.174702 0.026726 -0.968160 -0.016341 0.002769 0.015896 2 N 0.178720 -0.037299 1.178779 0.006048 -0.000991 -0.025966 3 H 0.000042 0.000140 -2.950043 0.010293 -0.001777 0.010070 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904423 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 168.9 Time prior to 1st pass: 168.9 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7278097501 -1.16D+02 4.83D-02 8.40D-01 169.0 d= 0,ls=0.0,diis 2 -92.8942234274 -1.66D-01 7.74D-03 1.67D-02 169.0 d= 0,ls=0.0,diis 3 -92.8910729455 3.15D-03 5.77D-03 5.42D-02 169.1 d= 0,ls=0.0,diis 4 -92.8965356739 -5.46D-03 1.38D-03 2.74D-03 169.1 d= 0,ls=0.0,diis 5 -92.8968574523 -3.22D-04 9.81D-05 5.85D-06 169.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968585332 -1.08D-06 1.34D-05 5.44D-08 169.2 d= 0,ls=0.0,diis 7 -92.8968585424 -9.19D-09 5.80D-06 1.03D-08 169.2 Total DFT energy = -92.896858542398 One electron energy = -171.821649104620 Coulomb energy = 67.711277646296 Exchange-Corr. energy = -12.555140348337 Nuclear repulsion energy = 23.768653264263 Numeric. integr. density = 14.000000131903 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428214D+01 MO Center= 1.9D-01, -3.9D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984919 2 N s Vector 2 Occ=2.000000D+00 E=-1.017921D+01 MO Center= -1.8D-01, 2.8D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984582 1 C s Vector 3 Occ=2.000000D+00 E=-9.434849D-01 MO Center= 4.5D-02, -1.3D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569845 2 N s 5 0.192692 1 C pz 10 -0.193491 2 N s 11 0.191397 2 N s 14 -0.186047 2 N pz 2 0.174722 1 C s 6 0.164074 1 C s 1 -0.155296 1 C s Vector 4 Occ=2.000000D+00 E=-6.002132D-01 MO Center= -9.1D-02, 1.4D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405677 1 C s 5 -0.308991 1 C pz 19 0.289452 3 H s 15 -0.231256 2 N s 9 -0.164772 1 C pz 20 0.156976 3 H s Vector 5 Occ=2.000000D+00 E=-3.763448D-01 MO Center= 2.1D-01, -4.3D-02, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.477419 2 N s 12 0.306717 2 N px 16 0.268960 2 N px 14 0.225774 2 N pz 5 -0.206630 1 C pz 6 -0.198546 1 C s 7 0.188299 1 C px 18 0.186783 2 N pz 3 0.177168 1 C px Vector 6 Occ=2.000000D+00 E=-3.632151D-01 MO Center= 1.1D-02, -7.2D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.374748 2 N py 4 0.355297 1 C py 17 0.334553 2 N py 8 0.322922 1 C py Vector 7 Occ=2.000000D+00 E=-3.549727D-01 MO Center= -7.0D-02, 5.7D-03, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.360889 2 N pz 15 0.326963 2 N s 3 -0.310418 1 C px 18 0.308636 2 N pz 7 -0.261255 1 C px 12 -0.187654 2 N px 16 -0.168557 2 N px Vector 8 Occ=0.000000D+00 E=-1.554220D-02 MO Center= -1.6D-01, 2.3D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.667615 1 C s 20 -0.608908 3 H s 16 0.513325 2 N px 7 -0.467070 1 C px 12 0.371099 2 N px 3 -0.320553 1 C px 9 -0.195079 1 C pz 19 -0.155139 3 H s Vector 9 Occ=0.000000D+00 E= 2.612793D-02 MO Center= -2.7D-02, -4.0D-04, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659789 1 C py 17 -0.624001 2 N py 13 -0.395659 2 N py 4 0.382570 1 C py Vector 10 Occ=0.000000D+00 E= 1.486315D-01 MO Center= 5.1D-02, -9.3D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.733047 3 H s 6 1.600990 1 C s 9 -0.558755 1 C pz 7 0.545335 1 C px 18 0.354040 2 N pz 15 -0.301384 2 N s 16 -0.265591 2 N px 5 -0.261701 1 C pz 3 0.186899 1 C px 14 0.174234 2 N pz Vector 11 Occ=0.000000D+00 E= 3.539165D-01 MO Center= 1.6D-02, -6.2D-03, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.646623 2 N s 9 2.579465 1 C pz 20 1.525925 3 H s 6 1.495511 1 C s 18 1.078623 2 N pz 7 0.589986 1 C px 16 0.461121 2 N px 19 -0.234303 3 H s Vector 12 Occ=0.000000D+00 E= 6.957813D-01 MO Center= -2.0D-01, 3.2D-02, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054912 1 C py 4 1.036110 1 C py 7 -0.180668 1 C px 3 0.177448 1 C px Vector 13 Occ=0.000000D+00 E= 7.115355D-01 MO Center= -4.5D-01, 7.3D-02, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032883 1 C px 7 -0.983215 1 C px 9 0.490448 1 C pz 20 0.433633 3 H s 15 -0.309486 2 N s 6 0.235439 1 C s 18 0.211357 2 N pz 16 0.195086 2 N px 4 -0.176727 1 C py 8 0.166760 1 C py Vector 14 Occ=0.000000D+00 E= 8.102171D-01 MO Center= -3.2D-01, 5.1D-02, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.900143 1 C pz 19 0.789466 3 H s 15 -0.739960 2 N s 5 -0.724057 1 C pz 20 0.564068 3 H s 6 -0.407598 1 C s 14 -0.248026 2 N pz 12 0.195004 2 N px Vector 15 Occ=0.000000D+00 E= 9.644694D-01 MO Center= 7.5D-02, -1.7D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.254823 2 N pz 6 1.099987 1 C s 15 -0.915979 2 N s 20 -0.845493 3 H s 5 0.830547 1 C pz 19 0.814523 3 H s 2 0.369864 1 C s 14 -0.280570 2 N pz 16 0.247645 2 N px 7 0.191284 1 C px Vector 16 Occ=0.000000D+00 E= 1.133101D+00 MO Center= 1.9D-01, -4.0D-02, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.173254 2 N py 13 -1.027890 2 N py 8 -0.450805 1 C py 16 0.200930 2 N px 12 -0.176035 2 N px Vector 17 Occ=0.000000D+00 E= 1.139989D+00 MO Center= 3.6D-01, -6.9D-02, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.027886 2 N px 12 -0.918697 2 N px 6 0.728435 1 C s 9 0.464730 1 C pz 14 -0.447999 2 N pz 18 0.407356 2 N pz 2 -0.392017 1 C s 15 -0.305716 2 N s 5 -0.239648 1 C pz 7 -0.211313 1 C px center of mass -------------- x = 0.02646242 y = -0.01428315 z = 0.02680658 moments of inertia (a.u.) ------------------ 37.518940215922 0.575061043891 -9.530123641238 0.575061043891 40.587570590581 1.756425155989 -9.530123641238 1.756425155989 3.277270843929 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.054906 -0.205874 -0.205874 0.356842 1 0 1 0 0.012785 0.102752 0.102752 -0.192719 1 0 0 1 -1.018020 0.042570 0.042570 -1.103161 2 2 0 0 -8.542952 -5.069348 -5.069348 1.595744 2 1 1 0 0.013232 0.152914 0.152914 -0.292596 2 1 0 1 -0.382999 -2.578532 -2.578532 4.774065 2 0 2 0 -8.478838 -4.266872 -4.266872 0.054907 2 0 1 1 0.071571 0.477517 0.477517 -0.883463 2 0 0 2 -7.315053 -15.173819 -15.173819 23.032585 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.349814 0.053508 -0.981513 -0.035959 0.006186 -0.008162 2 N 0.350820 -0.073415 1.105143 0.017936 -0.003063 -0.002578 3 H -0.000012 0.000139 -2.950083 0.018023 -0.003122 0.010740 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896859 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 169.4 Time prior to 1st pass: 169.4 #quartets = 3.070D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5091964969 -1.16D+02 7.36D-02 1.74D+00 169.6 d= 0,ls=0.0,diis 2 -92.8754879366 -3.66D-01 1.65D-02 7.07D-02 169.6 d= 0,ls=0.0,diis 3 -92.8467443347 2.87D-02 1.34D-02 3.52D-01 169.7 d= 0,ls=0.0,diis 4 -92.8839774746 -3.72D-02 2.08D-03 5.19D-03 169.7 d= 0,ls=0.0,diis 5 -92.8846184269 -6.41D-04 1.95D-04 2.11D-05 169.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8846222578 -3.83D-06 3.58D-05 5.87D-07 169.8 d= 0,ls=0.0,diis 7 -92.8846223460 -8.81D-08 1.41D-05 5.26D-08 169.8 d= 0,ls=0.0,diis 8 -92.8846223498 -3.80D-09 6.62D-06 3.24D-08 169.8 Total DFT energy = -92.884622349755 One electron energy = -171.801530281023 Coulomb energy = 67.699789008624 Exchange-Corr. energy = -12.545676396499 Nuclear repulsion energy = 23.762795319143 Numeric. integr. density = 13.999999490689 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428359D+01 MO Center= 2.4D-01, -5.1D-02, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984766 2 N s Vector 2 Occ=2.000000D+00 E=-1.017973D+01 MO Center= -2.9D-01, 4.5D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984611 1 C s Vector 3 Occ=2.000000D+00 E=-9.485234D-01 MO Center= 4.1D-02, -1.4D-02, 8.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546131 2 N s 10 -0.192565 2 N s 11 0.193269 2 N s 2 0.176059 1 C s 5 0.176377 1 C pz 14 -0.175481 2 N pz 6 0.164134 1 C s 1 -0.155258 1 C s Vector 4 Occ=2.000000D+00 E=-5.844782D-01 MO Center= -1.4D-01, 2.1D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418736 1 C s 5 -0.305833 1 C pz 15 -0.282787 2 N s 19 0.282983 3 H s 20 0.167019 3 H s 9 -0.158527 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822842D-01 MO Center= 2.1D-01, -4.4D-02, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.463487 2 N s 12 0.336254 2 N px 16 0.294516 2 N px 6 -0.233175 1 C s 5 -0.205638 1 C pz 7 0.190362 1 C px 3 0.168654 1 C px 14 0.154518 2 N pz Vector 6 Occ=2.000000D+00 E=-3.650597D-01 MO Center= -2.5D-03, -6.8D-03, 4.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.377852 2 N py 4 0.352186 1 C py 17 0.339413 2 N py 8 0.317540 1 C py Vector 7 Occ=2.000000D+00 E=-3.505697D-01 MO Center= -6.1D-02, 1.7D-03, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401640 2 N pz 15 0.344037 2 N s 18 0.341460 2 N pz 3 -0.315571 1 C px 7 -0.251909 1 C px Vector 8 Occ=0.000000D+00 E=-4.240760D-02 MO Center= -1.7D-01, 2.4D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.703478 1 C s 20 -0.615351 3 H s 16 0.466406 2 N px 7 -0.374727 1 C px 12 0.358864 2 N px 3 -0.291880 1 C px 19 -0.185193 3 H s 9 -0.162897 1 C pz 18 -0.160625 2 N pz Vector 9 Occ=0.000000D+00 E= 2.735621D-02 MO Center= -6.6D-02, 4.6D-03, -7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.663535 1 C py 17 -0.621515 2 N py 13 -0.393768 2 N py 4 0.385333 1 C py Vector 10 Occ=0.000000D+00 E= 1.634385D-01 MO Center= 1.7D-02, -3.7D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.773032 3 H s 6 -1.458671 1 C s 9 0.687466 1 C pz 7 -0.638750 1 C px 18 -0.374335 2 N pz 5 0.301500 1 C pz 16 0.282100 2 N px 15 0.248477 2 N s 3 -0.210805 1 C px 14 -0.163565 2 N pz Vector 11 Occ=0.000000D+00 E= 3.465709D-01 MO Center= -1.7D-01, 2.4D-02, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.545473 2 N s 9 -2.238628 1 C pz 6 -1.737177 1 C s 18 -0.960253 2 N pz 20 -0.945652 3 H s 7 -0.879561 1 C px 16 -0.599056 2 N px 8 0.159748 1 C py Vector 12 Occ=0.000000D+00 E= 6.965283D-01 MO Center= -3.2D-01, 4.9D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.053901 1 C py 4 1.036174 1 C py 7 -0.179140 1 C px 3 0.176126 1 C px Vector 13 Occ=0.000000D+00 E= 7.254541D-01 MO Center= -5.9D-01, 9.5D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.012218 1 C px 7 -0.945497 1 C px 9 0.802920 1 C pz 20 0.542575 3 H s 15 -0.413831 2 N s 16 0.263102 2 N px 6 0.243755 1 C s 18 0.224617 2 N pz 5 -0.173602 1 C pz 4 -0.171260 1 C py Vector 14 Occ=0.000000D+00 E= 8.114997D-01 MO Center= -2.6D-01, 4.0D-02, -8.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.221273 1 C pz 19 0.914239 3 H s 5 -0.606099 1 C pz 6 -0.598692 1 C s 14 -0.259914 2 N pz 18 -0.254895 2 N pz 3 -0.220721 1 C px 15 -0.206602 2 N s 12 0.204254 2 N px Vector 15 Occ=0.000000D+00 E= 9.247288D-01 MO Center= 5.8D-02, -1.5D-02, -4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.109233 1 C s 20 -1.051892 3 H s 18 1.036397 2 N pz 5 0.917515 1 C pz 19 0.766259 3 H s 15 -0.722163 2 N s 16 0.385331 2 N px 9 -0.335601 1 C pz 2 0.322220 1 C s 7 0.211967 1 C px Vector 16 Occ=0.000000D+00 E= 1.131273D+00 MO Center= 2.5D-01, -5.2D-02, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175275 2 N py 13 -1.027649 2 N py 8 -0.455437 1 C py 16 0.199766 2 N px 12 -0.174674 2 N px Vector 17 Occ=0.000000D+00 E= 1.142158D+00 MO Center= 4.2D-01, -8.0D-02, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.985676 2 N px 12 0.897846 2 N px 6 -0.751510 1 C s 14 0.528068 2 N pz 9 -0.505435 1 C pz 18 -0.484546 2 N pz 2 0.341511 1 C s 15 0.331404 2 N s 5 0.286790 1 C pz 17 0.169756 2 N py center of mass -------------- x = -0.00375833 y = -0.01254263 z = -0.02767216 moments of inertia (a.u.) ------------------ 33.621148360589 1.180666283021 -12.700161394167 1.180666283021 40.014086711619 2.311596611057 -12.700161394167 2.311596611057 6.815462093827 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.059425 -0.004035 -0.004035 -0.051356 1 0 1 0 0.014543 0.091857 0.091857 -0.169170 1 0 0 1 -0.970594 0.434031 0.434031 -1.838657 2 2 0 0 -8.676626 -5.989294 -5.989294 3.301962 2 1 1 0 0.030741 0.310184 0.310184 -0.589628 2 1 0 1 -0.561370 -3.455913 -3.455913 6.350456 2 0 2 0 -8.521412 -4.314577 -4.314577 0.107741 2 0 1 1 0.102385 0.626787 0.626787 -1.151188 2 0 0 2 -7.215695 -14.123241 -14.123241 21.030788 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.548313 0.084295 -0.962324 -0.044487 0.007426 0.029699 2 N 0.462614 -0.096442 0.983602 0.015473 -0.002519 -0.024382 3 H 0.000226 0.000152 -2.949927 0.029014 -0.004907 -0.005317 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884622 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 170.0 Time prior to 1st pass: 170.0 #quartets = 3.070D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.1981492074 -1.16D+02 1.06D-01 2.92D+00 170.1 d= 0,ls=0.0,diis 2 -92.8357337991 -6.38D-01 3.31D-02 2.79D-01 170.1 d= 0,ls=0.0,diis 3 -92.7049747603 1.31D-01 2.69D-02 1.48D+00 170.2 d= 0,ls=0.0,diis 4 -92.8665808871 -1.62D-01 2.84D-03 8.52D-03 170.2 d= 0,ls=0.0,diis 5 -92.8676624706 -1.08D-03 4.18D-04 8.62D-05 170.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8676762849 -1.38D-05 9.78D-05 6.56D-06 170.2 d= 0,ls=0.0,diis 7 -92.8676772432 -9.58D-07 2.70D-05 1.13D-07 170.3 d= 0,ls=0.0,diis 8 -92.8676772298 1.34D-08 1.60D-05 3.32D-07 170.3 d= 0,ls=0.0,diis 9 -92.8676772616 -3.18D-08 5.13D-06 4.57D-08 170.3 Total DFT energy = -92.867677261636 One electron energy = -171.472751041028 Coulomb energy = 67.525173977713 Exchange-Corr. energy = -12.523808140874 Nuclear repulsion energy = 23.603707942554 Numeric. integr. density = 13.999999318510 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428818D+01 MO Center= 3.0D-01, -6.2D-02, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984728 2 N s Vector 2 Occ=2.000000D+00 E=-1.018260D+01 MO Center= -3.9D-01, 6.0D-02, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984675 1 C s Vector 3 Occ=2.000000D+00 E=-9.528850D-01 MO Center= 3.4D-02, -1.5D-02, 4.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531684 2 N s 11 0.193918 2 N s 10 -0.191662 2 N s 2 0.175822 1 C s 6 0.163147 1 C s 14 -0.159788 2 N pz 1 -0.153895 1 C s 5 0.154335 1 C pz Vector 4 Occ=2.000000D+00 E=-5.644153D-01 MO Center= -1.7D-01, 2.6D-02, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433775 1 C s 15 -0.344945 2 N s 5 -0.297625 1 C pz 19 0.272136 3 H s 20 0.177978 3 H s 9 -0.156509 1 C pz Vector 5 Occ=2.000000D+00 E=-3.886418D-01 MO Center= 2.1D-01, -4.6D-02, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.464372 2 N s 12 0.349098 2 N px 16 0.306891 2 N px 6 -0.266766 1 C s 5 -0.211860 1 C pz 7 0.173553 1 C px Vector 6 Occ=2.000000D+00 E=-3.660046D-01 MO Center= -1.2D-02, -6.9D-03, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.381716 2 N py 4 0.346971 1 C py 17 0.347359 2 N py 8 0.311524 1 C py Vector 7 Occ=2.000000D+00 E=-3.454029D-01 MO Center= -8.6D-02, 4.2D-03, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412687 2 N pz 18 0.357952 2 N pz 3 -0.330215 1 C px 15 0.321775 2 N s 7 -0.248646 1 C px 6 0.180088 1 C s Vector 8 Occ=0.000000D+00 E=-6.677679D-02 MO Center= -1.5D-01, 2.0D-02, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.684304 1 C s 20 -0.597148 3 H s 16 0.422916 2 N px 12 0.338197 2 N px 7 -0.300688 1 C px 3 -0.264181 1 C px 18 -0.227895 2 N pz 19 -0.204730 3 H s 14 -0.163849 2 N pz Vector 9 Occ=0.000000D+00 E= 2.580925D-02 MO Center= -1.1D-01, 1.0D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662272 1 C py 17 -0.612917 2 N py 4 0.390676 1 C py 13 -0.391267 2 N py Vector 10 Occ=0.000000D+00 E= 1.586028D-01 MO Center= -1.9D-02, 1.6D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.710431 3 H s 6 -1.206680 1 C s 9 0.836529 1 C pz 7 -0.620677 1 C px 18 -0.363695 2 N pz 5 0.339772 1 C pz 16 0.282185 2 N px 3 -0.218629 1 C px 14 -0.152434 2 N pz Vector 11 Occ=0.000000D+00 E= 3.422978D-01 MO Center= -4.0D-01, 6.1D-02, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.447349 2 N s 6 -1.994443 1 C s 9 -1.828666 1 C pz 7 -1.184115 1 C px 18 -0.861967 2 N pz 16 -0.697635 2 N px 20 -0.324576 3 H s 8 0.211289 1 C py Vector 12 Occ=0.000000D+00 E= 6.978758D-01 MO Center= -4.3D-01, 6.6D-02, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.053418 1 C py 4 1.036019 1 C py 7 -0.178596 1 C px 3 0.175646 1 C px Vector 13 Occ=0.000000D+00 E= 7.355390D-01 MO Center= -7.1D-01, 1.1D-01, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978654 1 C px 7 -0.942781 1 C px 9 0.880625 1 C pz 20 0.530907 3 H s 15 -0.311600 2 N s 5 -0.289605 1 C pz 16 0.283131 2 N px 2 -0.169538 1 C s 6 0.165667 1 C s 4 -0.164252 1 C py Vector 14 Occ=0.000000D+00 E= 8.372318D-01 MO Center= -1.4D-01, 2.0D-02, -9.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.988094 3 H s 6 -0.735082 1 C s 9 0.677283 1 C pz 5 -0.518670 1 C pz 18 -0.383752 2 N pz 3 -0.329751 1 C px 16 -0.325535 2 N px 20 -0.296832 3 H s 14 -0.256757 2 N pz 15 0.242937 2 N s Vector 15 Occ=0.000000D+00 E= 8.815441D-01 MO Center= -1.3D-03, -5.4D-03, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.134657 3 H s 6 1.065642 1 C s 5 0.941952 1 C pz 18 0.806806 2 N pz 19 0.725038 3 H s 9 -0.583317 1 C pz 15 -0.566085 2 N s 16 0.449895 2 N px 2 0.244063 1 C s 3 0.242609 1 C px Vector 16 Occ=0.000000D+00 E= 1.127267D+00 MO Center= 3.1D-01, -6.3D-02, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174462 2 N py 13 -1.026846 2 N py 8 -0.456125 1 C py 16 0.199113 2 N px 12 -0.174087 2 N px Vector 17 Occ=0.000000D+00 E= 1.137141D+00 MO Center= 4.8D-01, -9.3D-02, 5.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.936053 2 N px 12 -0.842326 2 N px 6 0.750432 1 C s 18 0.694067 2 N pz 14 -0.653720 2 N pz 9 0.444741 1 C pz 15 -0.382874 2 N s 5 -0.261488 1 C pz 2 -0.176549 1 C s 17 -0.162691 2 N py center of mass -------------- x = -0.03676097 y = -0.01005520 z = -0.08119706 moments of inertia (a.u.) ------------------ 29.213746117891 1.944762507034 -14.792624107349 1.944762507034 39.836870909139 2.674246576725 -14.792624107349 2.674246576725 11.313362753602 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.049122 0.224056 0.224056 -0.497234 1 0 1 0 0.013581 0.074549 0.074549 -0.135518 1 0 0 1 -0.911495 0.824892 0.824892 -2.561278 2 2 0 0 -8.914450 -7.208168 -7.208168 5.501886 2 1 1 0 0.060290 0.513789 0.513789 -0.967288 2 1 0 1 -0.743938 -4.089762 -4.089762 7.435587 2 0 2 0 -8.600159 -4.387031 -4.387031 0.173904 2 0 1 1 0.132809 0.729528 0.729528 -1.326247 2 0 0 2 -7.099565 -12.969267 -12.969267 18.838969 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.739728 0.113977 -0.923384 -0.055108 0.009032 0.054067 2 N 0.562989 -0.117084 0.846980 0.014187 -0.002224 -0.031645 3 H 0.000209 0.000207 -2.949834 0.040922 -0.006808 -0.022422 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.867677 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 170.5 Time prior to 1st pass: 170.5 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.7632359783 -1.15D+02 1.51D-01 4.60D+00 171.0 d= 0,ls=0.0,diis 2 -92.7438145251 -9.81D-01 5.66D-02 9.16D-01 171.0 d= 0,ls=0.0,diis 3 -92.4330544059 3.11D-01 4.34D-02 3.61D+00 171.0 d= 0,ls=0.0,diis 4 -92.8449535391 -4.12D-01 3.86D-03 1.18D-02 171.0 d= 0,ls=0.0,diis 5 -92.8464436826 -1.49D-03 1.07D-03 5.61D-04 171.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8465310257 -8.73D-05 1.57D-04 2.28D-05 171.2 d= 0,ls=0.0,diis 7 -92.8465341178 -3.09D-06 4.85D-05 3.20D-07 171.2 d= 0,ls=0.0,diis 8 -92.8465339575 1.60D-07 3.20D-05 1.98D-06 171.2 d= 0,ls=0.0,diis 9 -92.8465341775 -2.20D-07 4.25D-06 1.44D-08 171.2 Total DFT energy = -92.846534177546 One electron energy = -171.459095501724 Coulomb energy = 67.511285109902 Exchange-Corr. energy = -12.510739895133 Nuclear repulsion energy = 23.612016109409 Numeric. integr. density = 13.999999964610 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429075D+01 MO Center= 3.6D-01, -7.5D-02, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984758 2 N s Vector 2 Occ=2.000000D+00 E=-1.018376D+01 MO Center= -4.7D-01, 7.2D-02, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984719 1 C s Vector 3 Occ=2.000000D+00 E=-9.629976D-01 MO Center= 4.0D-02, -1.8D-02, -2.2D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524006 2 N s 11 0.193913 2 N s 10 -0.191439 2 N s 2 0.175511 1 C s 3 0.160533 1 C px 6 0.154764 1 C s 1 -0.153184 1 C s Vector 4 Occ=2.000000D+00 E=-5.416988D-01 MO Center= -1.9D-01, 2.7D-02, -8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.439326 1 C s 15 -0.397514 2 N s 5 -0.289429 1 C pz 19 0.259024 3 H s 20 0.193646 3 H s 9 -0.160385 1 C pz Vector 5 Occ=2.000000D+00 E=-3.953778D-01 MO Center= 2.3D-01, -5.2D-02, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467725 2 N s 12 0.356165 2 N px 16 0.311754 2 N px 6 -0.304725 1 C s 5 -0.211003 1 C pz 7 0.152958 1 C px Vector 6 Occ=2.000000D+00 E=-3.699184D-01 MO Center= -3.3D-03, -1.1D-02, 7.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.386001 2 N py 17 0.354007 2 N py 4 0.342894 1 C py 8 0.302466 1 C py Vector 7 Occ=2.000000D+00 E=-3.410523D-01 MO Center= -1.1D-01, 5.4D-03, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403471 2 N pz 18 0.363371 2 N pz 3 -0.345042 1 C px 15 0.287099 2 N s 6 0.276003 1 C s 7 -0.231772 1 C px Vector 8 Occ=0.000000D+00 E=-8.324280D-02 MO Center= -1.1D-01, 1.1D-02, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.652698 1 C s 20 -0.609114 3 H s 16 0.368089 2 N px 12 0.299775 2 N px 18 -0.296986 2 N pz 7 -0.242652 1 C px 3 -0.231531 1 C px 14 -0.229985 2 N pz 19 -0.222919 3 H s Vector 9 Occ=0.000000D+00 E= 2.873829D-02 MO Center= -1.4D-01, 1.4D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667543 1 C py 17 -0.609605 2 N py 4 0.395159 1 C py 13 -0.388465 2 N py Vector 10 Occ=0.000000D+00 E= 1.379714D-01 MO Center= -7.9D-02, 9.8D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.503021 3 H s 6 -0.910778 1 C s 9 0.912353 1 C pz 7 -0.531372 1 C px 5 0.374564 1 C pz 18 -0.367660 2 N pz 16 0.269234 2 N px 3 -0.209588 1 C px 14 -0.155672 2 N pz Vector 11 Occ=0.000000D+00 E= 3.466196D-01 MO Center= -5.6D-01, 8.8D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.438622 2 N s 6 2.224346 1 C s 7 1.496257 1 C px 9 1.447507 1 C pz 16 0.797683 2 N px 18 0.752821 2 N pz 8 -0.265973 1 C py Vector 12 Occ=0.000000D+00 E= 6.985712D-01 MO Center= -5.1D-01, 7.9D-02, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.051490 1 C py 4 1.034883 1 C py 7 -0.179389 1 C px 3 0.176555 1 C px Vector 13 Occ=0.000000D+00 E= 7.431301D-01 MO Center= -8.0D-01, 1.3D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.930175 1 C px 9 0.929193 1 C pz 7 -0.914481 1 C px 20 0.600191 3 H s 5 -0.444828 1 C pz 16 0.270954 2 N px 15 -0.192724 2 N s 2 -0.186990 1 C s 4 -0.155402 1 C py Vector 14 Occ=0.000000D+00 E= 8.488292D-01 MO Center= 2.0D-02, -7.9D-03, -9.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.190049 3 H s 6 -0.909591 1 C s 19 -0.902327 3 H s 5 -0.756955 1 C pz 18 -0.540201 2 N pz 9 0.514956 1 C pz 16 -0.430288 2 N px 15 0.413622 2 N s 3 -0.337125 1 C px Vector 15 Occ=0.000000D+00 E= 8.717834D-01 MO Center= -6.4D-02, 4.0D-03, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.044194 1 C s 19 -0.860156 3 H s 15 -0.684218 2 N s 5 0.656708 1 C pz 16 0.641438 2 N px 18 0.612458 2 N pz 9 -0.511006 1 C pz 3 0.415333 1 C px 7 0.308284 1 C px 20 0.250269 3 H s Vector 16 Occ=0.000000D+00 E= 1.124631D+00 MO Center= 3.7D-01, -7.7D-02, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177992 2 N py 13 -1.025847 2 N py 8 -0.465540 1 C py 16 0.200969 2 N px 12 -0.175012 2 N px Vector 17 Occ=0.000000D+00 E= 1.132031D+00 MO Center= 3.3D-01, -7.2D-02, 5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.244855 2 N pz 14 -1.016342 2 N pz 7 0.450196 1 C px 15 -0.331090 2 N s 2 0.285968 1 C s 6 0.284398 1 C s 16 0.210325 2 N px 19 -0.203913 3 H s 20 0.187282 3 H s 3 -0.178841 1 C px center of mass -------------- x = -0.04201701 y = -0.01352125 z = -0.13081101 moments of inertia (a.u.) ------------------ 23.837350765919 2.797916413134 -15.249785139267 2.797916413134 39.078491104474 2.774279566679 -15.249785139267 2.774279566679 16.236846613356 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.040764 0.263809 0.263809 -0.568382 1 0 1 0 0.013253 0.097794 0.097794 -0.182334 1 0 0 1 -0.851947 1.189562 1.189562 -3.231071 2 2 0 0 -9.241745 -8.567191 -8.567191 7.892637 2 1 1 0 0.108219 0.749679 0.749679 -1.391138 2 1 0 1 -0.903121 -4.300599 -4.300599 7.698076 2 0 2 0 -8.671650 -4.461507 -4.461507 0.251365 2 0 1 1 0.159628 0.761452 0.761452 -1.363276 2 0 0 2 -6.907877 -11.562325 -11.562325 16.216772 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.884026 0.135393 -0.842558 -0.041107 0.006335 0.091845 2 N 0.676506 -0.142115 0.682012 -0.008704 0.001889 -0.054733 3 H 0.000231 0.000118 -2.949808 0.049811 -0.008223 -0.037112 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.846534 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 171.4 Time prior to 1st pass: 171.4 #quartets = 3.072D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.2315060166 -1.15D+02 2.15D-01 6.37D+00 171.6 d= 0,ls=0.0,diis 2 -92.5308389526 -1.30D+00 8.57D-02 2.43D+00 171.6 d= 0,ls=0.0,diis 3 -92.0934368831 4.37D-01 5.99D-02 6.00D+00 171.6 d= 0,ls=0.0,diis 4 -92.8210650847 -7.28D-01 7.20D-03 1.52D-02 171.7 d= 0,ls=0.0,diis 5 -92.8231125094 -2.05D-03 2.67D-03 3.99D-03 171.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8237566244 -6.44D-04 2.47D-04 9.31D-05 171.7 d= 0,ls=0.0,diis 7 -92.8237680532 -1.14D-05 1.40D-04 2.61D-06 171.8 d= 0,ls=0.0,diis 8 -92.8237661094 1.94D-06 1.02D-04 2.04D-05 171.8 d= 0,ls=0.0,diis 9 -92.8237683973 -2.29D-06 9.97D-06 2.87D-08 171.8 d= 0,ls=0.0,diis 10 -92.8237684024 -5.06D-09 2.61D-06 4.07D-09 171.9 Total DFT energy = -92.823768402375 One electron energy = -171.223583701935 Coulomb energy = 67.378389540502 Exchange-Corr. energy = -12.491768606655 Nuclear repulsion energy = 23.513194365713 Numeric. integr. density = 13.999999335452 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429597D+01 MO Center= 4.1D-01, -8.7D-02, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984773 2 N s Vector 2 Occ=2.000000D+00 E=-1.018634D+01 MO Center= -5.3D-01, 8.1D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984753 1 C s Vector 3 Occ=2.000000D+00 E=-9.716920D-01 MO Center= 4.5D-02, -2.1D-02, -4.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523733 2 N s 11 0.193224 2 N s 10 -0.191398 2 N s 3 0.182353 1 C px 2 0.173980 1 C s 12 -0.154900 2 N px 1 -0.151399 1 C s Vector 4 Occ=2.000000D+00 E=-5.204548D-01 MO Center= -1.8D-01, 2.4D-02, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.439596 2 N s 6 0.429594 1 C s 5 -0.278484 1 C pz 19 0.245048 3 H s 20 0.211657 3 H s 9 -0.166646 1 C pz Vector 5 Occ=2.000000D+00 E=-4.036007D-01 MO Center= 2.6D-01, -6.0D-02, 8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.486354 2 N s 12 0.355493 2 N px 6 -0.344368 1 C s 16 0.304545 2 N px 5 -0.206707 1 C pz Vector 6 Occ=2.000000D+00 E=-3.729704D-01 MO Center= 1.1D-02, -1.6D-02, -9.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.390596 2 N py 17 0.362592 2 N py 4 0.337462 1 C py 8 0.293561 1 C py Vector 7 Occ=2.000000D+00 E=-3.358385D-01 MO Center= -1.7D-01, 1.5D-02, 6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.384064 1 C s 14 -0.369436 2 N pz 3 0.361985 1 C px 18 -0.350771 2 N pz 15 -0.223858 2 N s 7 0.213375 1 C px Vector 8 Occ=0.000000D+00 E=-9.633369D-02 MO Center= -5.1D-02, -3.1D-04, -5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.635355 3 H s 6 0.598889 1 C s 18 -0.360295 2 N pz 16 0.301472 2 N px 14 -0.287437 2 N pz 12 0.248883 2 N px 19 -0.240436 3 H s 3 -0.195258 1 C px 7 -0.193596 1 C px Vector 9 Occ=0.000000D+00 E= 2.896668D-02 MO Center= -1.7D-01, 1.7D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667710 1 C py 17 -0.601307 2 N py 4 0.401775 1 C py 13 -0.385325 2 N py Vector 10 Occ=0.000000D+00 E= 1.063867D-01 MO Center= -1.6D-01, 2.1D-02, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.237169 3 H s 9 0.908153 1 C pz 6 -0.656274 1 C s 7 -0.423512 1 C px 5 0.405137 1 C pz 18 -0.384286 2 N pz 16 0.223116 2 N px 3 -0.188072 1 C px 14 -0.173666 2 N pz Vector 11 Occ=0.000000D+00 E= 3.561157D-01 MO Center= -6.6D-01, 1.0D-01, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.430346 2 N s 6 2.337698 1 C s 7 1.750444 1 C px 9 1.095533 1 C pz 16 0.908896 2 N px 18 0.617911 2 N pz 20 -0.418463 3 H s 8 -0.310935 1 C py 17 -0.161894 2 N py Vector 12 Occ=0.000000D+00 E= 6.998826D-01 MO Center= -5.8D-01, 8.9D-02, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.050280 1 C py 4 1.033463 1 C py 7 -0.180610 1 C px 3 0.177718 1 C px Vector 13 Occ=0.000000D+00 E= 7.459211D-01 MO Center= -8.1D-01, 1.3D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.033789 1 C pz 7 -0.810844 1 C px 3 0.802955 1 C px 20 0.795029 3 H s 5 -0.643599 1 C pz 16 0.222740 2 N px 19 -0.214117 3 H s 2 -0.184538 1 C s Vector 14 Occ=0.000000D+00 E= 8.301847D-01 MO Center= -1.1D-01, 1.2D-02, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.048857 1 C s 20 -0.983111 3 H s 19 0.700485 3 H s 5 0.692046 1 C pz 3 0.662172 1 C px 16 0.613147 2 N px 9 -0.475488 1 C pz 15 -0.473207 2 N s 18 0.468011 2 N pz 7 -0.151876 1 C px Vector 15 Occ=0.000000D+00 E= 8.852312D-01 MO Center= 1.8D-02, -9.4D-03, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.021172 3 H s 6 -0.841993 1 C s 15 0.796356 2 N s 16 -0.702257 2 N px 20 -0.570747 3 H s 18 -0.551705 2 N pz 5 -0.525781 1 C pz 7 -0.464737 1 C px 9 0.350359 1 C pz 3 -0.313496 1 C px Vector 16 Occ=0.000000D+00 E= 1.113715D+00 MO Center= 3.5D-01, -7.7D-02, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.207046 2 N pz 14 -1.004130 2 N pz 7 0.427249 1 C px 9 -0.253520 1 C pz 12 0.236656 2 N px 16 -0.224829 2 N px 15 -0.212524 2 N s 2 0.162513 1 C s 19 -0.160837 3 H s Vector 17 Occ=0.000000D+00 E= 1.120168D+00 MO Center= 4.2D-01, -8.8D-02, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.178911 2 N py 13 -1.024445 2 N py 8 -0.471302 1 C py 16 0.202725 2 N px 12 -0.176162 2 N px center of mass -------------- x = -0.04545686 y = -0.01715127 z = -0.17404226 moments of inertia (a.u.) ------------------ 18.729774349135 3.681009265571 -14.243052107867 3.681009265571 38.728687900550 2.612971643659 -14.243052107867 2.612971643659 21.312244826551 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020447 0.297275 0.297275 -0.614996 1 0 1 0 0.010700 0.121009 0.121009 -0.231317 1 0 0 1 -0.793291 1.510714 1.510714 -3.814719 2 2 0 0 -9.660430 -10.007599 -10.007599 10.354768 2 1 1 0 0.168341 0.999060 0.999060 -1.829778 2 1 0 1 -0.972438 -4.099936 -4.099936 7.227434 2 0 2 0 -8.766639 -4.549451 -4.549451 0.332264 2 0 1 1 0.169643 0.717940 0.717940 -1.266237 2 0 0 2 -6.677874 -10.220053 -10.220053 13.762232 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.009957 0.153803 -0.736564 -0.023256 0.003071 0.102513 2 N 0.777789 -0.164895 0.507798 -0.027815 0.005296 -0.056714 3 H 0.000228 0.000132 -2.949926 0.051071 -0.008367 -0.045799 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.823768 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 172.1 Time prior to 1st pass: 172.1 #quartets = 3.072D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.6884283225 -1.14D+02 2.92D-01 7.51D+00 172.2 d= 0,ls=0.0,diis 2 -92.2014090936 -1.51D+00 1.11D-01 4.51D+00 172.3 d= 0,ls=0.0,diis 3 -91.9027989834 2.99D-01 7.14D-02 7.02D+00 172.3 d= 0,ls=0.0,diis 4 -92.7935322174 -8.91D-01 1.33D-02 3.83D-02 172.3 d= 0,ls=0.0,diis 5 -92.7991191845 -5.59D-03 5.11D-03 1.58D-02 172.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8018158949 -2.70D-03 3.99D-04 7.76D-05 172.4 d= 0,ls=0.0,diis 7 -92.8018289558 -1.31D-05 1.75D-04 3.18D-06 172.4 d= 0,ls=0.0,diis 8 -92.8018271290 1.83D-06 1.12D-04 2.08D-05 172.4 d= 0,ls=0.0,diis 9 -92.8018294786 -2.35D-06 1.71D-05 9.35D-08 172.5 d= 0,ls=0.0,diis 10 -92.8018294935 -1.49D-08 4.99D-06 9.98D-09 172.5 Total DFT energy = -92.801829493531 One electron energy = -170.877289581456 Coulomb energy = 67.187043454314 Exchange-Corr. energy = -12.471507226497 Nuclear repulsion energy = 23.359923860108 Numeric. integr. density = 14.000000067685 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430218D+01 MO Center= 4.5D-01, -9.5D-02, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984749 2 N s Vector 2 Occ=2.000000D+00 E=-1.018930D+01 MO Center= -6.0D-01, 9.0D-02, -3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984754 1 C s Vector 3 Occ=2.000000D+00 E=-9.793399D-01 MO Center= 4.3D-02, -2.3D-02, -6.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529002 2 N s 3 0.197655 1 C px 10 -0.191691 2 N s 11 0.192274 2 N s 2 0.171691 1 C s 12 -0.170890 2 N px Vector 4 Occ=2.000000D+00 E=-5.002222D-01 MO Center= -1.5D-01, 1.7D-02, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458551 2 N s 6 -0.399427 1 C s 5 0.266449 1 C pz 20 -0.232561 3 H s 19 -0.231274 3 H s 9 0.174509 1 C pz 14 0.172292 2 N pz Vector 5 Occ=2.000000D+00 E=-4.138356D-01 MO Center= 2.9D-01, -6.6D-02, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.514045 2 N s 6 -0.385488 1 C s 12 0.348121 2 N px 16 0.285941 2 N px 5 -0.190273 1 C pz Vector 6 Occ=2.000000D+00 E=-3.755241D-01 MO Center= 2.2D-02, -1.9D-02, -2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.395317 2 N py 17 0.372029 2 N py 4 0.331463 1 C py 8 0.284647 1 C py Vector 7 Occ=2.000000D+00 E=-3.299184D-01 MO Center= -2.8D-01, 3.2D-02, -1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490261 1 C s 3 -0.376932 1 C px 14 0.314203 2 N pz 18 0.315327 2 N pz 12 0.208970 2 N px 7 -0.194028 1 C px 16 0.184709 2 N px 15 0.150474 2 N s Vector 8 Occ=0.000000D+00 E=-1.060876D-01 MO Center= 9.8D-03, -1.1D-02, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.685426 3 H s 6 -0.528496 1 C s 18 0.404818 2 N pz 14 0.326395 2 N pz 19 0.259951 3 H s 16 -0.224579 2 N px 12 -0.188576 2 N px 3 0.153492 1 C px Vector 9 Occ=0.000000D+00 E= 2.811908D-02 MO Center= -2.1D-01, 2.2D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.665364 1 C py 17 -0.590783 2 N py 4 0.409573 1 C py 13 -0.381835 2 N py Vector 10 Occ=0.000000D+00 E= 7.037774D-02 MO Center= -2.5D-01, 3.3D-02, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.945316 3 H s 9 0.861848 1 C pz 6 -0.442808 1 C s 5 0.433335 1 C pz 18 -0.413942 2 N pz 7 -0.322880 1 C px 14 -0.207862 2 N pz 3 -0.158051 1 C px 16 0.158496 2 N px Vector 11 Occ=0.000000D+00 E= 3.682463D-01 MO Center= -7.2D-01, 1.1D-01, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.419263 2 N s 6 2.361882 1 C s 7 1.936782 1 C px 16 1.014515 2 N px 9 0.775293 1 C pz 20 -0.532028 3 H s 18 0.449112 2 N pz 8 -0.343195 1 C py 17 -0.180214 2 N py 12 0.162524 2 N px Vector 12 Occ=0.000000D+00 E= 7.017722D-01 MO Center= -6.4D-01, 9.9D-02, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.049549 1 C py 4 1.031806 1 C py 7 -0.181649 1 C px 3 0.178578 1 C px Vector 13 Occ=0.000000D+00 E= 7.389325D-01 MO Center= -6.8D-01, 1.0D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.104334 1 C pz 20 0.977084 3 H s 5 -0.782114 1 C pz 7 -0.610152 1 C px 3 0.596948 1 C px 19 -0.421518 3 H s 16 0.176406 2 N px Vector 14 Occ=0.000000D+00 E= 8.270446D-01 MO Center= -2.8D-01, 3.6D-02, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.140220 1 C s 3 0.925830 1 C px 16 0.819029 2 N px 20 -0.611714 3 H s 15 -0.604080 2 N s 5 0.569513 1 C pz 18 0.406391 2 N pz 19 0.382544 3 H s 9 -0.365084 1 C pz 7 -0.219566 1 C px Vector 15 Occ=0.000000D+00 E= 8.768171D-01 MO Center= -8.3D-02, 9.5D-03, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.115147 3 H s 20 -0.801271 3 H s 15 0.738141 2 N s 7 -0.594027 1 C px 16 -0.572696 2 N px 6 -0.475023 1 C s 18 -0.468489 2 N pz 5 -0.458554 1 C pz 9 0.361020 1 C pz 2 -0.244830 1 C s Vector 16 Occ=0.000000D+00 E= 1.099333D+00 MO Center= 4.3D-01, -9.2D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.112370 2 N pz 14 -0.989539 2 N pz 16 -0.400186 2 N px 9 -0.368453 1 C pz 12 0.318397 2 N px 7 0.296809 1 C px 6 0.206736 1 C s 2 -0.150506 1 C s Vector 17 Occ=0.000000D+00 E= 1.114921D+00 MO Center= 4.5D-01, -9.6D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.178616 2 N py 13 -1.022953 2 N py 8 -0.475577 1 C py 16 0.203986 2 N px 12 -0.177044 2 N px center of mass -------------- x = -0.06234266 y = -0.01732629 z = -0.19861931 moments of inertia (a.u.) ------------------ 14.335906347084 4.471949658781 -11.699062057035 4.471949658781 38.681507079986 2.164316846413 -11.699062057035 2.164316846413 25.938158341357 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.011016 0.427038 0.427038 -0.843061 1 0 1 0 0.005826 0.119733 0.119733 -0.233641 1 0 0 1 -0.750383 1.698033 1.698033 -4.146449 2 2 0 0 -10.127252 -11.374793 -11.374793 12.622333 2 1 1 0 0.233838 1.227496 1.227496 -2.221153 2 1 0 1 -0.912066 -3.463896 -3.463896 6.015726 2 0 2 0 -8.870803 -4.636474 -4.636474 0.402144 2 0 1 1 0.155690 0.595760 0.595760 -1.035830 2 0 0 2 -6.421920 -9.020858 -9.020858 11.619796 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.126891 0.170992 -0.593923 -0.000367 -0.000916 0.095034 2 N 0.845411 -0.179966 0.338164 -0.043414 0.007958 -0.043180 3 H 0.000408 0.000165 -2.950059 0.043780 -0.007042 -0.051854 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.801829 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 172.7 Time prior to 1st pass: 172.7 #quartets = 3.073D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.3237273063 -1.13D+02 3.55D-01 7.33D+00 173.2 d= 0,ls=0.0,diis 2 -91.6617291581 -1.34D+00 1.35D-01 8.05D+00 173.2 d= 0,ls=0.0,diis 3 -92.0814826737 -4.20D-01 6.97D-02 5.56D+00 173.3 d= 0,ls=0.0,diis 4 -92.7684849680 -6.87D-01 1.94D-02 7.64D-02 173.3 d= 0,ls=0.0,diis 5 -92.7790641167 -1.06D-02 8.15D-03 3.81D-02 173.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7860041800 -6.94D-03 7.27D-04 3.82D-04 173.4 d= 0,ls=0.0,diis 7 -92.7860548854 -5.07D-05 5.84D-04 3.82D-05 173.4 d= 0,ls=0.0,diis 8 -92.7860293459 2.55D-05 4.00D-04 2.69D-04 173.5 d= 0,ls=0.0,diis 9 -92.7860596003 -3.03D-05 3.21D-05 1.67D-07 173.5 d= 0,ls=0.0,diis 10 -92.7860596340 -3.37D-08 9.79D-06 3.56D-08 173.6 Total DFT energy = -92.786059633986 One electron energy = -170.324550137618 Coulomb energy = 66.890446202096 Exchange-Corr. energy = -12.449671702859 Nuclear repulsion energy = 23.097716004394 Numeric. integr. density = 14.000000644371 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430966D+01 MO Center= 4.7D-01, -1.0D-01, 8.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984698 2 N s Vector 2 Occ=2.000000D+00 E=-1.019313D+01 MO Center= -6.5D-01, 9.9D-02, -2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984742 1 C s Vector 3 Occ=2.000000D+00 E=-9.830300D-01 MO Center= 3.6D-02, -2.2D-02, -9.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537803 2 N s 3 0.204920 1 C px 10 -0.192041 2 N s 11 0.191095 2 N s 12 -0.180882 2 N px 2 0.168516 1 C s Vector 4 Occ=2.000000D+00 E=-4.826851D-01 MO Center= -1.1D-01, 8.3D-03, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.447626 2 N s 6 -0.348627 1 C s 5 0.254988 1 C pz 20 -0.253547 3 H s 19 -0.220896 3 H s 14 0.213275 2 N pz 9 0.181566 1 C pz 18 0.176866 2 N pz Vector 5 Occ=2.000000D+00 E=-4.266662D-01 MO Center= 3.1D-01, -7.0D-02, -6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547369 2 N s 6 -0.429692 1 C s 12 0.333805 2 N px 16 0.258354 2 N px 20 0.161836 3 H s 2 -0.160220 1 C s 5 -0.157788 1 C pz Vector 6 Occ=2.000000D+00 E=-3.760937D-01 MO Center= 2.9D-02, -2.2D-02, -3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.399609 2 N py 17 0.382482 2 N py 4 0.324497 1 C py 8 0.277460 1 C py Vector 7 Occ=2.000000D+00 E=-3.235521D-01 MO Center= -4.1D-01, 5.4D-02, -4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.578107 1 C s 3 -0.386834 1 C px 12 0.260182 2 N px 18 0.256855 2 N pz 16 0.247099 2 N px 14 0.242560 2 N pz 7 -0.179747 1 C px Vector 8 Occ=0.000000D+00 E=-1.113263D-01 MO Center= 5.9D-02, -1.8D-02, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.746504 3 H s 6 -0.439377 1 C s 18 0.427507 2 N pz 14 0.343527 2 N pz 19 0.278719 3 H s Vector 9 Occ=0.000000D+00 E= 2.412749D-02 MO Center= -2.5D-01, 2.8D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.657838 1 C py 17 -0.576062 2 N py 4 0.418401 1 C py 13 -0.377921 2 N py Vector 10 Occ=0.000000D+00 E= 3.644846D-02 MO Center= -3.3D-01, 4.4D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.806925 1 C pz 20 0.662360 3 H s 5 0.454683 1 C pz 18 -0.446719 2 N pz 6 -0.277909 1 C s 14 -0.250522 2 N pz 7 -0.228423 1 C px Vector 11 Occ=0.000000D+00 E= 3.783861D-01 MO Center= -7.5D-01, 1.2D-01, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.369317 2 N s 6 2.303937 1 C s 7 2.036994 1 C px 16 1.097374 2 N px 20 -0.531999 3 H s 9 0.469740 1 C pz 8 -0.360214 1 C py 18 0.257034 2 N pz 17 -0.194100 2 N py 12 0.189895 2 N px Vector 12 Occ=0.000000D+00 E= 7.044793D-01 MO Center= -7.0D-01, 1.1D-01, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.049740 1 C py 4 1.030280 1 C py 7 -0.182963 1 C px 3 0.179572 1 C px Vector 13 Occ=0.000000D+00 E= 7.286712D-01 MO Center= -5.6D-01, 8.4D-02, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084641 1 C pz 20 1.043943 3 H s 5 -0.807198 1 C pz 19 -0.540829 3 H s 3 0.464908 1 C px 7 -0.437649 1 C px 16 0.202970 2 N px Vector 14 Occ=0.000000D+00 E= 8.128450D-01 MO Center= -3.1D-01, 4.0D-02, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.022817 1 C s 16 0.930344 2 N px 3 0.920470 1 C px 15 -0.749028 2 N s 5 0.628303 1 C pz 9 -0.513998 1 C pz 18 0.394052 2 N pz 19 -0.199812 3 H s 4 -0.167363 1 C py 17 -0.166499 2 N py Vector 15 Occ=0.000000D+00 E= 8.683553D-01 MO Center= -3.5D-01, 5.5D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.091209 3 H s 20 -0.952930 3 H s 7 -0.622235 1 C px 3 0.450750 1 C px 15 0.356219 2 N s 9 0.314659 1 C pz 18 -0.309230 2 N pz 5 -0.288429 1 C pz 2 -0.263184 1 C s 6 0.208211 1 C s Vector 16 Occ=0.000000D+00 E= 1.090605D+00 MO Center= 4.2D-01, -9.0D-02, 5.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.027753 2 N pz 14 0.949419 2 N pz 2 0.496627 1 C s 16 0.443593 2 N px 9 0.383594 1 C pz 6 -0.375824 1 C s 12 -0.285854 2 N px 7 -0.154430 1 C px Vector 17 Occ=0.000000D+00 E= 1.108534D+00 MO Center= 4.7D-01, -1.0D-01, 9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174738 2 N py 13 -1.021488 2 N py 8 -0.473960 1 C py 16 0.204745 2 N px 12 -0.178034 2 N px center of mass -------------- x = -0.08735643 y = -0.01469980 z = -0.21403968 moments of inertia (a.u.) ------------------ 11.075815156605 5.141644099693 -7.961208395447 5.141644099693 39.159340204809 1.499703850177 -7.961208395447 1.499703850177 29.908912070455 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.042714 0.611811 0.611811 -1.180908 1 0 1 0 0.000587 0.099369 0.099369 -0.198151 1 0 0 1 -0.727648 1.813379 1.813379 -4.354407 2 2 0 0 -10.589788 -12.594876 -12.594876 14.599965 2 1 1 0 0.296879 1.425051 1.425051 -2.553223 2 1 0 1 -0.700597 -2.466390 -2.466390 4.232184 2 0 2 0 -8.975901 -4.717556 -4.717556 0.459210 2 0 1 1 0.115293 0.411430 0.411430 -0.707567 2 0 0 2 -6.175808 -8.096589 -8.096589 10.017370 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.231323 0.187080 -0.431140 0.011563 -0.002777 0.068996 2 N 0.886649 -0.188686 0.168916 -0.040193 0.007145 -0.012690 3 H 0.000486 0.000175 -2.949975 0.028629 -0.004369 -0.056306 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.786060 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 173.7 Time prior to 1st pass: 173.7 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.1998104891 -1.13D+02 3.89D-01 6.81D+00 174.2 d= 0,ls=0.0,diis 2 -90.7117067595 -5.12D-01 1.60D-01 1.34D+01 174.2 d= 0,ls=0.0,diis 3 -92.3615247109 -1.65D+00 5.38D-02 3.34D+00 174.2 d= 0,ls=0.0,diis 4 -92.7669586550 -4.05D-01 1.80D-02 4.86D-02 174.3 d= 0,ls=0.0,diis 5 -92.7701724203 -3.21D-03 8.73D-03 4.49D-02 174.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7787728529 -8.60D-03 8.14D-04 5.54D-04 174.3 d= 0,ls=0.0,diis 7 -92.7788449428 -7.21D-05 5.58D-04 3.81D-05 174.4 d= 0,ls=0.0,diis 8 -92.7788236192 2.13D-05 3.74D-04 2.35D-04 174.4 d= 0,ls=0.0,diis 9 -92.7788496485 -2.60D-05 2.54D-05 1.38D-07 174.4 d= 0,ls=0.0,diis 10 -92.7788496753 -2.68D-08 1.21D-05 1.62D-08 174.5 d= 0,ls=0.0,diis 11 -92.7788496786 -3.29D-09 3.73D-06 4.01D-09 174.5 Total DFT energy = -92.778849678594 One electron energy = -169.952860010625 Coulomb energy = 66.693414752733 Exchange-Corr. energy = -12.438450221714 Nuclear repulsion energy = 22.919045801011 Numeric. integr. density = 14.000000408718 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431404D+01 MO Center= 4.7D-01, -1.0D-01, -3.3D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984664 2 N s Vector 2 Occ=2.000000D+00 E=-1.019571D+01 MO Center= -6.9D-01, 1.0D-01, -1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984709 1 C s Vector 3 Occ=2.000000D+00 E=-9.853313D-01 MO Center= 2.3D-02, -2.1D-02, -1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546997 2 N s 3 0.206551 1 C px 10 -0.192606 2 N s 11 0.189858 2 N s 12 -0.186326 2 N px 2 0.165809 1 C s Vector 4 Occ=2.000000D+00 E=-4.687573D-01 MO Center= -6.6D-02, 4.5D-05, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.317612 2 N s 20 -0.292049 3 H s 14 0.265290 2 N pz 5 0.257090 1 C pz 18 0.240400 2 N pz 19 -0.224896 3 H s 6 -0.210718 1 C s 9 0.188408 1 C pz Vector 5 Occ=2.000000D+00 E=-4.399666D-01 MO Center= 3.1D-01, -7.2D-02, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.635486 2 N s 6 -0.507307 1 C s 12 0.315888 2 N px 16 0.227105 2 N px 2 -0.178048 1 C s Vector 6 Occ=2.000000D+00 E=-3.761038D-01 MO Center= 2.9D-02, -2.3D-02, -5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.402419 2 N py 17 0.390779 2 N py 4 0.319285 1 C py 8 0.271782 1 C py Vector 7 Occ=2.000000D+00 E=-3.180791D-01 MO Center= -5.2D-01, 7.2D-02, -2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638638 1 C s 3 -0.390382 1 C px 12 0.294283 2 N px 16 0.291351 2 N px 18 0.182564 2 N pz 7 -0.170159 1 C px 14 0.163271 2 N pz Vector 8 Occ=0.000000D+00 E=-1.099982D-01 MO Center= 5.9D-02, -1.6D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.814911 3 H s 18 0.414601 2 N pz 6 -0.343557 1 C s 14 0.327549 2 N pz 19 0.294539 3 H s 15 -0.194001 2 N s 9 0.172550 1 C pz Vector 9 Occ=0.000000D+00 E= 1.261464D-02 MO Center= -3.7D-01, 4.8D-02, -1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.754051 1 C pz 18 -0.496717 2 N pz 5 0.458375 1 C pz 20 0.371633 3 H s 14 -0.302475 2 N pz 6 -0.154634 1 C s Vector 10 Occ=0.000000D+00 E= 2.138385D-02 MO Center= -2.9D-01, 3.4D-02, -8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651754 1 C py 17 -0.565197 2 N py 4 0.425452 1 C py 13 -0.374284 2 N py Vector 11 Occ=0.000000D+00 E= 3.857326D-01 MO Center= -7.7D-01, 1.2D-01, -1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.323088 2 N s 6 2.229718 1 C s 7 2.074393 1 C px 16 1.143394 2 N px 20 -0.465204 3 H s 8 -0.365961 1 C py 12 0.207501 2 N px 17 -0.201227 2 N py 9 0.176927 1 C pz Vector 12 Occ=0.000000D+00 E= 7.070967D-01 MO Center= -7.4D-01, 1.1D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.049954 1 C py 4 1.028786 1 C py 7 -0.184177 1 C px 3 0.180464 1 C px Vector 13 Occ=0.000000D+00 E= 7.211776D-01 MO Center= -4.6D-01, 6.8D-02, -4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.072468 3 H s 9 1.003515 1 C pz 5 -0.772711 1 C pz 19 -0.621917 3 H s 3 0.428034 1 C px 7 -0.342388 1 C px 16 0.281826 2 N px 15 -0.200000 2 N s Vector 14 Occ=0.000000D+00 E= 7.843367D-01 MO Center= -4.3D-01, 6.0D-02, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.790305 2 N px 3 0.777532 1 C px 6 0.728321 1 C s 9 -0.694118 1 C pz 5 0.685311 1 C pz 15 -0.651447 2 N s 19 -0.432437 3 H s 18 0.305758 2 N pz 20 0.224208 3 H s Vector 15 Occ=0.000000D+00 E= 8.720002D-01 MO Center= -4.4D-01, 6.8D-02, -8.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.937414 3 H s 20 -0.904386 3 H s 3 0.713518 1 C px 7 -0.539767 1 C px 6 0.503473 1 C s 18 -0.315257 2 N pz 9 0.256655 1 C pz 5 -0.224952 1 C pz 16 0.219128 2 N px 2 -0.194132 1 C s Vector 16 Occ=0.000000D+00 E= 1.089576D+00 MO Center= 2.7D-01, -6.4D-02, -8.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.924918 2 N pz 14 -0.854404 2 N pz 2 -0.810725 1 C s 6 0.559984 1 C s 16 -0.457513 2 N px 9 -0.345746 1 C pz 12 0.254796 2 N px Vector 17 Occ=0.000000D+00 E= 1.103817D+00 MO Center= 4.7D-01, -1.0D-01, -3.2D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171200 2 N py 13 -1.020653 2 N py 8 -0.472704 1 C py 16 0.205447 2 N px 12 -0.179038 2 N px center of mass -------------- x = -0.11871761 y = -0.01094726 z = -0.22657492 moments of inertia (a.u.) ------------------ 9.145631460116 5.546896090096 -3.205518391195 5.546896090096 39.571386068735 0.658443269673 -3.205518391195 0.658443269673 32.387270812224 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055908 0.830130 0.830130 -1.604351 1 0 1 0 -0.001180 0.073144 0.073144 -0.147469 1 0 0 1 -0.732581 1.895410 1.895410 -4.523402 2 2 0 0 -10.940530 -13.416452 -13.416452 15.892374 2 1 1 0 0.345681 1.550657 1.550657 -2.755634 2 1 0 1 -0.352181 -1.158587 -1.158587 1.964994 2 0 2 0 -9.043737 -4.767839 -4.767839 0.491942 2 0 1 1 0.051345 0.173661 0.173661 -0.295977 2 0 0 2 -5.954154 -7.523429 -7.523429 9.092704 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.310250 0.198400 -0.255098 0.025007 -0.004866 0.040730 2 N 0.893776 -0.191149 -0.006129 -0.034879 0.005880 0.020272 3 H 0.000717 0.000172 -2.949914 0.009872 -0.001013 -0.061002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.778850 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 174.7 Time prior to 1st pass: 174.7 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.2313111780 -1.13D+02 3.89D-01 6.44D+00 175.0 d= 0,ls=0.0,diis 2 -90.5236127145 -2.92D-01 1.55D-01 1.40D+01 175.0 d= 0,ls=0.0,diis 3 -92.4280470575 -1.90D+00 4.80D-02 2.80D+00 175.1 d= 0,ls=0.0,diis 4 -92.7705615150 -3.43D-01 1.35D-02 6.15D-02 175.1 d= 0,ls=0.0,diis 5 -92.7762130634 -5.65D-03 6.77D-03 2.60D-02 175.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7811346352 -4.92D-03 7.27D-04 9.41D-05 175.2 d= 0,ls=0.0,diis 7 -92.7811548857 -2.03D-05 2.96D-04 1.03D-05 175.2 d= 0,ls=0.0,diis 8 -92.7811518493 3.04D-06 1.66D-04 4.25D-05 175.2 d= 0,ls=0.0,diis 9 -92.7811565194 -4.67D-06 3.67D-05 6.21D-07 175.3 d= 0,ls=0.0,diis 10 -92.7811566075 -8.81D-08 1.21D-05 3.94D-08 175.3 d= 0,ls=0.0,diis 11 -92.7811566158 -8.29D-09 4.38D-06 1.73D-09 175.3 Total DFT energy = -92.781156615799 One electron energy = -169.711864886762 Coulomb energy = 66.571858651624 Exchange-Corr. energy = -12.434736842624 Nuclear repulsion energy = 22.793586461962 Numeric. integr. density = 14.000001148711 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431474D+01 MO Center= 4.6D-01, -1.0D-01, -9.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984658 2 N s Vector 2 Occ=2.000000D+00 E=-1.019792D+01 MO Center= -7.2D-01, 1.1D-01, -3.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984673 1 C s Vector 3 Occ=2.000000D+00 E=-9.840988D-01 MO Center= 5.9D-03, -1.9D-02, -1.4D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556405 2 N s 3 0.202538 1 C px 10 -0.193356 2 N s 11 0.188584 2 N s 12 -0.186798 2 N px 2 0.163523 1 C s Vector 4 Occ=2.000000D+00 E=-4.695934D-01 MO Center= 1.1D-01, -3.1D-02, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.312419 3 H s 14 0.298444 2 N pz 18 0.279577 2 N pz 19 -0.216272 3 H s 5 0.207573 1 C pz 6 0.168988 1 C s 12 -0.161426 2 N px Vector 5 Occ=2.000000D+00 E=-4.414840D-01 MO Center= 1.5D-01, -4.5D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.686715 2 N s 6 -0.518582 1 C s 12 0.254769 2 N px 16 0.182764 2 N px 2 -0.160401 1 C s 10 -0.153269 2 N s Vector 6 Occ=2.000000D+00 E=-3.744999D-01 MO Center= 1.9D-02, -2.2D-02, -7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.403291 2 N py 17 0.397054 2 N py 4 0.315893 1 C py 8 0.268409 1 C py Vector 7 Occ=2.000000D+00 E=-3.141535D-01 MO Center= -5.9D-01, 8.4D-02, 3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670832 1 C s 3 -0.384893 1 C px 16 0.315320 2 N px 12 0.311078 2 N px 7 -0.163208 1 C px Vector 8 Occ=0.000000D+00 E=-1.036349D-01 MO Center= -2.3D-02, -1.1D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.859663 3 H s 18 0.355579 2 N pz 19 0.300721 3 H s 15 -0.282377 2 N s 14 0.271723 2 N pz 9 0.267746 1 C pz 6 -0.251019 1 C s 5 0.221025 1 C pz Vector 9 Occ=0.000000D+00 E= 2.116331D-03 MO Center= -3.4D-01, 4.0D-02, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.689112 1 C pz 18 -0.561306 2 N pz 5 0.429808 1 C pz 14 -0.356404 2 N pz Vector 10 Occ=0.000000D+00 E= 1.909275D-02 MO Center= -3.2D-01, 3.7D-02, -5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.646013 1 C py 17 -0.557816 2 N py 4 0.430560 1 C py 13 -0.370899 2 N py Vector 11 Occ=0.000000D+00 E= 3.889836D-01 MO Center= -7.7D-01, 1.2D-01, 2.9D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.272363 2 N s 6 2.148884 1 C s 7 2.049496 1 C px 16 1.150585 2 N px 20 -0.369274 3 H s 8 -0.360883 1 C py 12 0.213241 2 N px 17 -0.201572 2 N py Vector 12 Occ=0.000000D+00 E= 7.096189D-01 MO Center= -7.7D-01, 1.2D-01, -3.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.050616 1 C py 4 1.027530 1 C py 7 -0.185713 1 C px 3 0.181633 1 C px Vector 13 Occ=0.000000D+00 E= 7.181273D-01 MO Center= -3.8D-01, 5.4D-02, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.089134 3 H s 9 0.877905 1 C pz 5 -0.702411 1 C pz 19 -0.690396 3 H s 3 0.458603 1 C px 16 0.366047 2 N px 7 -0.331938 1 C px 15 -0.240924 2 N s Vector 14 Occ=0.000000D+00 E= 7.582833D-01 MO Center= -5.9D-01, 8.9D-02, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.838028 1 C pz 5 -0.749403 1 C pz 3 -0.690471 1 C px 16 -0.589134 2 N px 6 -0.477537 1 C s 15 0.463470 2 N s 19 0.425089 3 H s 20 -0.236084 3 H s 18 -0.209414 2 N pz 7 0.174455 1 C px Vector 15 Occ=0.000000D+00 E= 8.743654D-01 MO Center= -3.9D-01, 5.9D-02, -6.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.876049 3 H s 19 -0.847255 3 H s 3 -0.783410 1 C px 6 -0.557962 1 C s 7 0.445744 1 C px 18 0.400509 2 N pz 16 -0.303128 2 N px 14 -0.247329 2 N pz 5 0.241242 1 C pz 12 -0.242022 2 N px Vector 16 Occ=0.000000D+00 E= 1.092920D+00 MO Center= 4.1D-02, -2.5D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.068875 1 C s 18 -0.803374 2 N pz 6 -0.732416 1 C s 14 0.721654 2 N pz 16 0.456366 2 N px 9 0.272284 1 C pz 12 -0.236644 2 N px 19 -0.167344 3 H s 20 0.155960 3 H s Vector 17 Occ=0.000000D+00 E= 1.100899D+00 MO Center= 4.6D-01, -1.0D-01, -9.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.166831 2 N py 13 -1.020642 2 N py 8 -0.469326 1 C py 16 0.206257 2 N px 12 -0.180415 2 N px center of mass -------------- x = -0.15411913 y = -0.00695147 z = -0.23685471 moments of inertia (a.u.) ------------------ 8.783884968661 5.672498136372 2.036165204764 5.672498136372 40.020616767695 -0.261427958023 2.036165204764 -0.261427958023 33.235529203701 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.043188 1.062776 1.062776 -2.082364 1 0 1 0 0.001965 0.047783 0.047783 -0.093601 1 0 0 1 -0.758666 1.951631 1.951631 -4.661929 2 2 0 0 -11.105157 -13.771425 -13.771425 16.437694 2 1 1 0 0.368255 1.594892 1.594892 -2.821528 2 1 0 1 0.074561 0.300318 0.300318 -0.526075 2 0 2 0 -9.072291 -4.786294 -4.786294 0.500297 2 0 1 1 -0.025365 -0.089143 -0.089143 0.152922 2 0 0 2 -5.814476 -7.390534 -7.390534 8.966592 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.362419 0.204551 -0.072132 0.027914 -0.005118 0.014488 2 N 0.870187 -0.188699 -0.182756 -0.019924 0.002868 0.051713 3 H 0.000845 -0.000016 -2.949843 -0.007989 0.002250 -0.066202 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.781157 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 175.5 Time prior to 1st pass: 175.5 #quartets = 3.036D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.4029647367 -1.13D+02 3.64D-01 6.09D+00 175.8 d= 0,ls=0.0,diis 2 -90.6643308526 -2.61D-01 1.45D-01 1.35D+01 175.9 d= 0,ls=0.0,diis 3 -92.4679641137 -1.80D+00 4.64D-02 2.55D+00 175.9 d= 0,ls=0.0,diis 4 -92.7817536331 -3.14D-01 1.08D-02 6.64D-02 176.0 d= 0,ls=0.0,diis 5 -92.7888589392 -7.11D-03 5.03D-03 1.39D-02 176.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7913898429 -2.53D-03 7.33D-04 1.68D-04 176.0 d= 0,ls=0.0,diis 7 -92.7914215717 -3.17D-05 1.74D-04 3.31D-06 176.1 d= 0,ls=0.0,diis 8 -92.7914220782 -5.07D-07 6.72D-05 1.81D-06 176.1 d= 0,ls=0.0,diis 9 -92.7914223472 -2.69D-07 2.13D-05 3.85D-07 176.1 d= 0,ls=0.0,diis 10 -92.7914223887 -4.15D-08 8.54D-06 7.16D-08 176.2 Total DFT energy = -92.791422388736 One electron energy = -169.367784812325 Coulomb energy = 66.402872816930 Exchange-Corr. energy = -12.429846569238 Nuclear repulsion energy = 22.603336175897 Numeric. integr. density = 14.000000067360 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431375D+01 MO Center= 4.4D-01, -9.6D-02, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984672 2 N s Vector 2 Occ=2.000000D+00 E=-1.020155D+01 MO Center= -7.4D-01, 1.1D-01, 6.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984655 1 C s Vector 3 Occ=2.000000D+00 E=-9.762663D-01 MO Center= -1.2D-02, -1.6D-02, -1.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566958 2 N s 10 -0.194348 2 N s 3 0.191823 1 C px 11 0.187453 2 N s 12 -0.181079 2 N px 2 0.160888 1 C s 16 -0.151934 2 N px Vector 4 Occ=2.000000D+00 E=-4.870267D-01 MO Center= 1.8D-01, -4.5D-02, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.315792 1 C s 15 -0.311584 2 N s 14 0.294405 2 N pz 20 -0.279514 3 H s 18 0.263856 2 N pz 19 -0.200389 3 H s 12 -0.180265 2 N px Vector 5 Occ=2.000000D+00 E=-4.292473D-01 MO Center= 6.2D-02, -2.9D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601319 2 N s 6 -0.441148 1 C s 12 0.226690 2 N px 16 0.181083 2 N px 14 0.162988 2 N pz 5 0.154696 1 C pz 18 0.153248 2 N pz Vector 6 Occ=2.000000D+00 E=-3.699327D-01 MO Center= 5.2D-03, -2.0D-02, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.402942 2 N py 17 0.403388 2 N py 4 0.312640 1 C py 8 0.267517 1 C py Vector 7 Occ=2.000000D+00 E=-3.119412D-01 MO Center= -6.1D-01, 8.7D-02, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679309 1 C s 3 -0.366476 1 C px 16 0.325464 2 N px 12 0.315390 2 N px 7 -0.154428 1 C px Vector 8 Occ=0.000000D+00 E=-9.591264D-02 MO Center= -1.7D-01, 2.3D-02, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.836524 3 H s 9 0.370825 1 C pz 15 -0.357447 2 N s 5 0.304149 1 C pz 19 0.289719 3 H s 18 0.258119 2 N pz 14 0.185535 2 N pz 6 -0.173944 1 C s Vector 9 Occ=0.000000D+00 E= 4.965637D-03 MO Center= -2.4D-01, 2.5D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.618721 2 N pz 9 0.596992 1 C pz 14 -0.393785 2 N pz 5 0.363315 1 C pz 20 -0.298419 3 H s 15 0.189378 2 N s 16 -0.175035 2 N px Vector 10 Occ=0.000000D+00 E= 1.435552D-02 MO Center= -3.4D-01, 4.0D-02, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.637483 1 C py 17 -0.549360 2 N py 4 0.434956 1 C py 13 -0.367054 2 N py Vector 11 Occ=0.000000D+00 E= 3.862336D-01 MO Center= -7.4D-01, 1.1D-01, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.182140 2 N s 6 2.040046 1 C s 7 1.948068 1 C px 16 1.118307 2 N px 9 -0.386491 1 C pz 8 -0.341804 1 C py 18 -0.334485 2 N pz 20 -0.274884 3 H s 12 0.212401 2 N px 17 -0.194735 2 N py Vector 12 Occ=0.000000D+00 E= 7.124150D-01 MO Center= -7.8D-01, 1.2D-01, 7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.052088 1 C py 4 1.026923 1 C py 7 -0.187371 1 C px 3 0.182898 1 C px Vector 13 Occ=0.000000D+00 E= 7.212373D-01 MO Center= -3.4D-01, 4.8D-02, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.063226 3 H s 19 -0.732309 3 H s 9 0.721882 1 C pz 5 -0.601635 1 C pz 3 0.556414 1 C px 7 -0.421467 1 C px 16 0.412536 2 N px 15 -0.221598 2 N s Vector 14 Occ=0.000000D+00 E= 7.399201D-01 MO Center= -7.3D-01, 1.1D-01, -5.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939118 1 C pz 5 -0.824414 1 C pz 3 -0.627577 1 C px 16 -0.360017 2 N px 7 0.334271 1 C px 19 0.306281 3 H s 6 -0.258623 1 C s 15 0.241130 2 N s Vector 15 Occ=0.000000D+00 E= 8.676980D-01 MO Center= -3.1D-01, 4.4D-02, -6.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.895131 3 H s 19 -0.826636 3 H s 3 -0.759684 1 C px 6 -0.472277 1 C s 18 0.468256 2 N pz 7 0.382718 1 C px 12 -0.307452 2 N px 5 0.276832 1 C pz 14 -0.261776 2 N pz 16 -0.254982 2 N px Vector 16 Occ=0.000000D+00 E= 1.097308D+00 MO Center= -2.2D-01, 1.9D-02, -9.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.273505 1 C s 6 -0.961474 1 C s 18 -0.670417 2 N pz 14 0.580582 2 N pz 16 0.353881 2 N px 9 0.205312 1 C pz 19 -0.198210 3 H s 20 0.194681 3 H s 12 -0.170187 2 N px Vector 17 Occ=0.000000D+00 E= 1.098331D+00 MO Center= 4.4D-01, -9.6D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159032 2 N py 13 -1.021379 2 N py 8 -0.459166 1 C py 16 0.206445 2 N px 12 -0.181901 2 N px center of mass -------------- x = -0.18961220 y = -0.00189171 z = -0.24143796 moments of inertia (a.u.) ------------------ 10.091659347634 5.568292508471 7.295039115004 5.568292508471 40.925172646143 -1.178843991889 7.295039115004 -1.178843991889 32.785572945405 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.011135 1.286354 1.286354 -2.561573 1 0 1 0 0.008497 0.016912 0.016912 -0.025326 1 0 0 1 -0.793122 1.965231 1.965231 -4.723584 2 2 0 0 -11.068616 -13.728949 -13.728949 16.389283 2 1 1 0 0.358490 1.568781 1.568781 -2.779072 2 1 0 1 0.506165 1.768208 1.768208 -3.030250 2 0 2 0 -9.078255 -4.783134 -4.783134 0.488013 2 0 1 1 -0.101613 -0.348635 -0.348635 0.595656 2 0 0 2 -5.809520 -7.735631 -7.735631 9.661742 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.391064 0.207325 0.117393 0.006059 -0.001069 -0.000661 2 N 0.826259 -0.181309 -0.354008 0.015984 -0.003792 0.071692 3 H 0.000993 -0.000112 -2.949882 -0.022043 0.004862 -0.071031 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.791422 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 176.3 Time prior to 1st pass: 176.3 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.7296120048 -1.13D+02 3.18D-01 5.55D+00 176.5 d= 0,ls=0.0,diis 2 -90.9642676265 -2.35D-01 1.32D-01 1.23D+01 176.6 d= 0,ls=0.0,diis 3 -92.4944040103 -1.53D+00 4.60D-02 2.43D+00 176.6 d= 0,ls=0.0,diis 4 -92.7986887449 -3.04D-01 8.96D-03 4.87D-02 176.6 d= 0,ls=0.0,diis 5 -92.8043681165 -5.68D-03 3.57D-03 6.71D-03 176.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8055693649 -1.20D-03 5.99D-04 2.06D-04 176.7 d= 0,ls=0.0,diis 7 -92.8055994766 -3.01D-05 2.27D-04 6.32D-06 176.7 d= 0,ls=0.0,diis 8 -92.8055973856 2.09D-06 1.42D-04 2.68D-05 176.8 d= 0,ls=0.0,diis 9 -92.8056004840 -3.10D-06 2.33D-05 6.20D-07 176.8 d= 0,ls=0.0,diis 10 -92.8056005563 -7.24D-08 5.91D-06 1.17D-08 176.8 Total DFT energy = -92.805600556337 One electron energy = -168.871562706242 Coulomb energy = 66.159073774285 Exchange-Corr. energy = -12.422078022086 Nuclear repulsion energy = 22.328966397705 Numeric. integr. density = 14.000001386272 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431247D+01 MO Center= 4.1D-01, -9.1D-02, -2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984686 2 N s Vector 2 Occ=2.000000D+00 E=-1.020654D+01 MO Center= -7.4D-01, 1.1D-01, 1.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984661 1 C s Vector 3 Occ=2.000000D+00 E=-9.624207D-01 MO Center= -2.7D-02, -1.4D-02, -2.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578561 2 N s 10 -0.195797 2 N s 11 0.186973 2 N s 3 0.174961 1 C px 12 -0.169505 2 N px 2 0.157518 1 C s Vector 4 Occ=2.000000D+00 E=-5.091916D-01 MO Center= 1.7D-01, -4.4D-02, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.354508 1 C s 15 -0.344829 2 N s 14 0.303136 2 N pz 18 0.256693 2 N pz 20 -0.254334 3 H s 19 -0.202987 3 H s 12 -0.159255 2 N px 2 0.152229 1 C s Vector 5 Occ=2.000000D+00 E=-4.153066D-01 MO Center= 1.6D-02, -2.1D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.542776 2 N s 6 -0.407303 1 C s 12 0.232313 2 N px 16 0.204223 2 N px 14 0.184273 2 N pz 18 0.177370 2 N pz Vector 6 Occ=2.000000D+00 E=-3.628397D-01 MO Center= -7.3D-03, -1.9D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.410971 2 N py 13 0.402508 2 N py 4 0.308367 1 C py 8 0.267736 1 C py Vector 7 Occ=2.000000D+00 E=-3.110726D-01 MO Center= -6.0D-01, 8.3D-02, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.673984 1 C s 3 -0.331710 1 C px 16 0.329204 2 N px 12 0.312533 2 N px 5 0.212436 1 C pz Vector 8 Occ=0.000000D+00 E=-8.991817D-02 MO Center= -3.0D-01, 4.3D-02, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.740577 3 H s 9 0.437498 1 C pz 15 -0.397311 2 N s 5 0.349147 1 C pz 19 0.263285 3 H s 3 0.182673 1 C px 7 0.179866 1 C px 18 0.160712 2 N pz Vector 9 Occ=0.000000D+00 E= 6.829973D-03 MO Center= -3.6D-01, 4.2D-02, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.626639 1 C py 17 -0.537954 2 N py 4 0.439209 1 C py 13 -0.362160 2 N py Vector 10 Occ=0.000000D+00 E= 1.977335D-02 MO Center= -1.5D-01, 1.2D-02, -4.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.646914 2 N pz 20 0.616876 3 H s 9 -0.493338 1 C pz 14 0.398960 2 N pz 15 -0.355770 2 N s 5 -0.281544 1 C pz 16 0.248229 2 N px Vector 11 Occ=0.000000D+00 E= 3.782647D-01 MO Center= -6.8D-01, 9.7D-02, 1.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.045842 2 N s 6 1.906364 1 C s 7 1.781080 1 C px 16 1.047766 2 N px 9 -0.633176 1 C pz 18 -0.514398 2 N pz 8 -0.311407 1 C py 20 -0.214586 3 H s 12 0.208025 2 N px 17 -0.181227 2 N py Vector 12 Occ=0.000000D+00 E= 7.155990D-01 MO Center= -7.9D-01, 1.2D-01, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.053508 1 C py 4 1.026906 1 C py 7 -0.189402 1 C px 3 0.184623 1 C px Vector 13 Occ=0.000000D+00 E= 7.276662D-01 MO Center= -6.2D-01, 9.4D-02, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.866913 1 C px 7 -0.703884 1 C px 19 -0.562933 3 H s 20 0.550854 3 H s 9 -0.412050 1 C pz 5 0.384693 1 C pz 16 0.364391 2 N px 4 -0.161196 1 C py 14 -0.154393 2 N pz Vector 14 Occ=0.000000D+00 E= 7.327500D-01 MO Center= -5.8D-01, 8.3D-02, 1.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.070885 1 C pz 5 -0.953137 1 C pz 20 0.751881 3 H s 19 -0.442079 3 H s 3 0.214486 1 C px 16 0.205628 2 N px 7 -0.197790 1 C px Vector 15 Occ=0.000000D+00 E= 8.512586D-01 MO Center= -2.1D-01, 2.8D-02, -8.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.971362 3 H s 19 -0.878544 3 H s 3 -0.666352 1 C px 18 0.460989 2 N pz 12 -0.365577 2 N px 7 0.346458 1 C px 6 -0.298267 1 C s 5 0.274799 1 C pz 14 -0.243412 2 N pz 15 -0.158672 2 N s Vector 16 Occ=0.000000D+00 E= 1.095372D+00 MO Center= 4.1D-01, -9.1D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.147865 2 N py 13 -1.022450 2 N py 8 -0.442827 1 C py 16 0.206351 2 N px 12 -0.183805 2 N px Vector 17 Occ=0.000000D+00 E= 1.102691D+00 MO Center= -4.6D-01, 6.1D-02, 1.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.429256 1 C s 6 -1.281741 1 C s 18 -0.479971 2 N pz 14 0.416992 2 N pz 20 0.280497 3 H s 19 -0.258280 3 H s 9 0.202090 1 C pz 15 0.172717 2 N s center of mass -------------- x = -0.22075054 y = 0.00208471 z = -0.23645242 moments of inertia (a.u.) ------------------ 13.071996265951 5.266402120045 12.214083999865 5.266402120045 42.390456222817 -2.027185859169 12.214083999865 -2.027185859169 31.155738963637 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027534 1.477199 1.477199 -2.981933 1 0 1 0 0.016484 -0.005924 -0.005924 0.028333 1 0 0 1 -0.830721 1.912653 1.912653 -4.656026 2 2 0 0 -10.853481 -13.314629 -13.314629 15.775776 2 1 1 0 0.319380 1.479297 1.479297 -2.639214 2 1 0 1 0.875560 3.139383 3.139383 -5.403206 2 0 2 0 -9.071300 -4.765317 -4.765317 0.459333 2 0 1 1 -0.166079 -0.586565 -0.586565 1.007052 2 0 0 2 -5.941673 -8.545002 -8.545002 11.148331 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.393232 0.205211 0.315354 -0.032649 0.005813 0.004111 2 N 0.768041 -0.171823 -0.514032 0.063459 -0.012380 0.070035 3 H 0.001171 -0.000172 -2.949922 -0.030809 0.006567 -0.074146 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.805601 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 177.0 Time prior to 1st pass: 177.0 #quartets = 3.035D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.1549145092 -1.13D+02 2.62D-01 4.82D+00 177.3 d= 0,ls=0.0,diis 2 -91.4160961728 -2.61D-01 1.17D-01 1.02D+01 177.3 d= 0,ls=0.0,diis 3 -92.5221690570 -1.11D+00 4.52D-02 2.34D+00 177.4 d= 0,ls=0.0,diis 4 -92.8171355682 -2.95D-01 7.20D-03 2.13D-02 177.4 d= 0,ls=0.0,diis 5 -92.8201622066 -3.03D-03 2.07D-03 1.55D-03 177.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8204657325 -3.04D-04 4.20D-04 8.99D-05 177.5 d= 0,ls=0.0,diis 7 -92.8204797815 -1.40D-05 1.58D-04 3.16D-06 177.5 d= 0,ls=0.0,diis 8 -92.8204790734 7.08D-07 1.00D-04 1.04D-05 177.5 d= 0,ls=0.0,diis 9 -92.8204802785 -1.21D-06 2.18D-05 8.75D-07 177.5 d= 0,ls=0.0,diis 10 -92.8204803731 -9.45D-08 4.88D-06 5.87D-09 177.6 Total DFT energy = -92.820480373063 One electron energy = -168.556832842714 Coulomb energy = 66.008984629614 Exchange-Corr. energy = -12.420808343855 Nuclear repulsion energy = 22.148176183892 Numeric. integr. density = 14.000000264540 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431019D+01 MO Center= 3.7D-01, -8.4D-02, -3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984690 2 N s Vector 2 Occ=2.000000D+00 E=-1.020952D+01 MO Center= -7.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984669 1 C s Vector 3 Occ=2.000000D+00 E=-9.487929D-01 MO Center= -3.8D-02, -1.2D-02, -2.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589525 2 N s 10 -0.197929 2 N s 11 0.187948 2 N s 3 0.155317 1 C px 12 -0.155085 2 N px 2 0.154230 1 C s Vector 4 Occ=2.000000D+00 E=-5.341009D-01 MO Center= 1.4D-01, -4.0D-02, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.353452 1 C s 15 -0.334825 2 N s 14 0.317397 2 N pz 18 0.255937 2 N pz 20 -0.230736 3 H s 19 -0.212668 3 H s 2 0.156717 1 C s Vector 5 Occ=2.000000D+00 E=-4.018169D-01 MO Center= -2.2D-02, -1.6D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499557 2 N s 6 -0.395600 1 C s 12 0.249352 2 N px 16 0.234547 2 N px 14 0.187067 2 N pz 18 0.181277 2 N pz 3 0.156744 1 C px Vector 6 Occ=2.000000D+00 E=-3.564421D-01 MO Center= -1.5D-02, -1.8D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.419092 2 N py 13 0.403265 2 N py 4 0.303337 1 C py 8 0.265463 1 C py Vector 7 Occ=2.000000D+00 E=-3.108199D-01 MO Center= -5.7D-01, 7.6D-02, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671636 1 C s 16 0.327842 2 N px 12 0.303818 2 N px 3 -0.280858 1 C px 5 0.271230 1 C pz 9 0.167134 1 C pz Vector 8 Occ=0.000000D+00 E=-8.448249D-02 MO Center= -3.6D-01, 4.9D-02, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.635538 3 H s 9 0.444870 1 C pz 15 -0.415112 2 N s 5 0.341502 1 C pz 7 0.257869 1 C px 3 0.256557 1 C px 19 0.236038 3 H s 16 -0.150547 2 N px Vector 9 Occ=0.000000D+00 E= 1.129024D-03 MO Center= -3.6D-01, 4.2D-02, 7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.620175 1 C py 17 -0.527994 2 N py 4 0.442730 1 C py 13 -0.356065 2 N py Vector 10 Occ=0.000000D+00 E= 4.291586D-02 MO Center= -1.2D-01, 9.9D-03, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.859371 3 H s 18 0.647060 2 N pz 15 -0.528470 2 N s 9 -0.420509 1 C pz 14 0.377343 2 N pz 16 0.303336 2 N px 5 -0.222823 1 C pz 12 0.158339 2 N px Vector 11 Occ=0.000000D+00 E= 3.726444D-01 MO Center= -6.2D-01, 8.6D-02, 2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.924137 2 N s 6 1.811027 1 C s 7 1.606906 1 C px 16 0.951090 2 N px 9 -0.856351 1 C pz 18 -0.686541 2 N pz 8 -0.280331 1 C py 20 -0.217052 3 H s 14 -0.212373 2 N pz 12 0.193366 2 N px Vector 12 Occ=0.000000D+00 E= 7.192082D-01 MO Center= -7.6D-01, 1.1D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.053779 1 C py 4 1.027006 1 C py 7 -0.192026 1 C px 3 0.187148 1 C px Vector 13 Occ=0.000000D+00 E= 7.236622D-01 MO Center= -7.5D-01, 1.1D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.790997 1 C pz 5 -0.753659 1 C pz 3 -0.692780 1 C px 7 0.644074 1 C px 19 0.287666 3 H s 20 -0.150771 3 H s Vector 14 Occ=0.000000D+00 E= 7.460988D-01 MO Center= -5.6D-01, 7.9D-02, 1.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.776547 1 C pz 5 -0.743549 1 C pz 3 0.677797 1 C px 20 0.647625 3 H s 7 -0.569393 1 C px 19 -0.480345 3 H s 16 0.304855 2 N px Vector 15 Occ=0.000000D+00 E= 8.370245D-01 MO Center= -9.0D-02, 9.7D-03, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.093898 3 H s 19 -0.992020 3 H s 3 -0.515248 1 C px 12 -0.384956 2 N px 18 0.378876 2 N pz 7 0.284128 1 C px 14 -0.220346 2 N pz 15 -0.219134 2 N s 2 -0.188433 1 C s 5 0.173457 1 C pz Vector 16 Occ=0.000000D+00 E= 1.092815D+00 MO Center= 3.7D-01, -8.5D-02, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.138279 2 N py 13 -1.023448 2 N py 8 -0.429066 1 C py 16 0.207411 2 N px 12 -0.186487 2 N px Vector 17 Occ=0.000000D+00 E= 1.108721D+00 MO Center= -5.7D-01, 8.0D-02, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.594400 1 C s 2 1.482967 1 C s 20 0.401066 3 H s 19 -0.339939 3 H s 15 0.321716 2 N s 9 0.284389 1 C pz 16 -0.242897 2 N px 14 0.208834 2 N pz 18 -0.200908 2 N pz 12 0.180156 2 N px center of mass -------------- x = -0.24118274 y = 0.00438958 z = -0.22053741 moments of inertia (a.u.) ------------------ 17.500218392395 4.696165010503 16.185096209298 4.696165010503 43.750042351168 -2.706202273602 16.185096209298 -2.706202273602 27.882431580789 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.057336 1.599963 1.599963 -3.257261 1 0 1 0 0.023256 -0.018085 -0.018085 0.059426 1 0 0 1 -0.878782 1.781048 1.781048 -4.440879 2 2 0 0 -10.497958 -12.407944 -12.407944 14.317929 2 1 1 0 0.260548 1.311380 1.311380 -2.362211 2 1 0 1 1.124345 4.250519 4.250519 -7.376693 2 0 2 0 -9.037004 -4.722689 -4.722689 0.408373 2 0 1 1 -0.208721 -0.774444 -0.774444 1.340167 2 0 0 2 -6.146456 -9.730823 -9.730823 13.315190 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.351454 0.195962 0.516696 -0.062231 0.011009 0.022757 2 N 0.692754 -0.159449 -0.655873 0.096032 -0.018245 0.051234 3 H 0.002183 -0.000205 -2.949942 -0.033801 0.007236 -0.073991 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.820480 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 177.8 Time prior to 1st pass: 177.8 #quartets = 3.035D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.5945123142 -1.14D+02 2.05D-01 4.15D+00 178.0 d= 0,ls=0.0,diis 2 -92.0490030323 -4.54D-01 9.71D-02 6.38D+00 178.0 d= 0,ls=0.0,diis 3 -92.5572252171 -5.08D-01 4.37D-02 2.30D+00 178.0 d= 0,ls=0.0,diis 4 -92.8359421270 -2.79D-01 5.67D-03 5.93D-03 178.1 d= 0,ls=0.0,diis 5 -92.8370640456 -1.12D-03 1.15D-03 4.60D-04 178.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8371497699 -8.57D-05 1.63D-04 1.17D-05 178.1 d= 0,ls=0.0,diis 7 -92.8371513934 -1.62D-06 8.91D-05 1.06D-06 178.2 d= 0,ls=0.0,diis 8 -92.8371512401 1.53D-07 5.59D-05 2.63D-06 178.2 d= 0,ls=0.0,diis 9 -92.8371515404 -3.00D-07 1.53D-05 4.48D-07 178.2 d= 0,ls=0.0,diis 10 -92.8371515880 -4.77D-08 2.37D-06 6.57D-10 178.3 Total DFT energy = -92.837151588032 One electron energy = -169.159479183245 Coulomb energy = 66.326883066590 Exchange-Corr. energy = -12.444491566272 Nuclear repulsion energy = 22.439936094895 Numeric. integr. density = 14.000000012985 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430534D+01 MO Center= 3.2D-01, -7.5D-02, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984694 2 N s Vector 2 Occ=2.000000D+00 E=-1.020261D+01 MO Center= -6.4D-01, 9.2D-02, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984629 1 C s Vector 3 Occ=2.000000D+00 E=-9.471181D-01 MO Center= -4.3D-02, -1.1D-02, -2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596606 2 N s 10 -0.200586 2 N s 11 0.190988 2 N s 2 0.154274 1 C s Vector 4 Occ=2.000000D+00 E=-5.599571D-01 MO Center= 1.4D-01, -3.8D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.337805 2 N pz 6 0.314099 1 C s 15 -0.310628 2 N s 18 0.263152 2 N pz 19 -0.226062 3 H s 20 -0.211175 3 H s 2 0.152358 1 C s Vector 5 Occ=2.000000D+00 E=-3.906722D-01 MO Center= -7.6D-03, -1.8D-02, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.457571 2 N s 6 -0.366970 1 C s 12 0.287412 2 N px 16 0.282679 2 N px 3 0.180981 1 C px 14 0.169288 2 N pz 18 0.165123 2 N pz Vector 6 Occ=2.000000D+00 E=-3.571826D-01 MO Center= -7.3D-03, -1.9D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.425275 2 N py 13 0.406841 2 N py 4 0.298900 1 C py 8 0.254408 1 C py Vector 7 Occ=2.000000D+00 E=-3.096934D-01 MO Center= -5.5D-01, 7.4D-02, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.706423 1 C s 5 0.314980 1 C pz 16 0.306396 2 N px 12 0.277493 2 N px 3 -0.225270 1 C px 9 0.181842 1 C pz Vector 8 Occ=0.000000D+00 E=-7.387297D-02 MO Center= -3.1D-01, 4.1D-02, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.602605 3 H s 15 -0.443718 2 N s 9 0.402674 1 C pz 7 0.322322 1 C px 3 0.317305 1 C px 5 0.287058 1 C pz 19 0.223673 3 H s 16 -0.204309 2 N px 12 -0.152256 2 N px Vector 9 Occ=0.000000D+00 E= 7.307939D-03 MO Center= -3.4D-01, 3.9D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631459 1 C py 17 -0.530699 2 N py 4 0.443872 1 C py 13 -0.349152 2 N py Vector 10 Occ=0.000000D+00 E= 6.716671D-02 MO Center= -1.3D-01, 1.5D-02, -9.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.003095 3 H s 15 -0.660276 2 N s 18 0.631854 2 N pz 9 -0.405189 1 C pz 16 0.349790 2 N px 14 0.345896 2 N pz 5 -0.206158 1 C pz 12 0.178992 2 N px 7 -0.151427 1 C px Vector 11 Occ=0.000000D+00 E= 3.850531D-01 MO Center= -5.8D-01, 8.0D-02, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.962515 2 N s 6 1.883556 1 C s 7 1.510044 1 C px 9 -1.129463 1 C pz 18 -0.861996 2 N pz 16 0.847554 2 N px 20 -0.279061 3 H s 8 -0.263202 1 C py 14 -0.236671 2 N pz 12 0.151645 2 N px Vector 12 Occ=0.000000D+00 E= 7.232442D-01 MO Center= -6.8D-01, 1.0D-01, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.834129 1 C pz 9 -0.831403 1 C pz 7 -0.604868 1 C px 3 0.599910 1 C px 19 -0.257813 3 H s 18 0.165180 2 N pz Vector 13 Occ=0.000000D+00 E= 7.240001D-01 MO Center= -6.8D-01, 9.9D-02, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.052590 1 C py 4 1.026798 1 C py 7 -0.194520 1 C px 3 0.189754 1 C px Vector 14 Occ=0.000000D+00 E= 7.713868D-01 MO Center= -5.4D-01, 7.4D-02, 2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.838858 1 C px 5 -0.695080 1 C pz 7 -0.597024 1 C px 9 0.555518 1 C pz 16 0.395192 2 N px 20 0.324501 3 H s 19 -0.312926 3 H s 18 -0.277046 2 N pz 6 0.259242 1 C s Vector 15 Occ=0.000000D+00 E= 8.346335D-01 MO Center= -2.2D-02, -2.5D-05, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.167152 3 H s 19 1.085619 3 H s 3 0.369427 1 C px 12 0.350864 2 N px 18 -0.302126 2 N pz 9 -0.242341 1 C pz 2 0.229177 1 C s 14 0.214918 2 N pz 7 -0.195102 1 C px Vector 16 Occ=0.000000D+00 E= 1.092377D+00 MO Center= 3.2D-01, -7.6D-02, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140932 2 N py 13 -1.024172 2 N py 8 -0.434936 1 C py 16 0.210887 2 N px 12 -0.189304 2 N px Vector 17 Occ=0.000000D+00 E= 1.113841D+00 MO Center= 5.6D-01, -1.2D-01, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.323149 2 N px 12 -0.972943 2 N px 6 0.855918 1 C s 9 -0.528035 1 C pz 20 -0.432402 3 H s 18 -0.427737 2 N pz 15 -0.411857 2 N s 19 0.332895 3 H s 17 -0.238541 2 N py 14 0.219778 2 N pz center of mass -------------- x = -0.22612739 y = 0.00307151 z = -0.19054480 moments of inertia (a.u.) ------------------ 22.471719548357 3.720889676375 17.894669125052 3.720889676375 43.320521365089 -3.000157770488 17.894669125052 -3.000157770488 22.139801738559 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.058284 1.497759 1.497759 -3.053801 1 0 1 0 0.024294 -0.008640 -0.008640 0.041573 1 0 0 1 -0.959115 1.538262 1.538262 -4.035639 2 2 0 0 -10.057954 -10.747563 -10.747563 11.437172 2 1 1 0 0.198206 1.033949 1.033949 -1.869693 2 1 0 1 1.228448 4.798174 4.798174 -8.367900 2 0 2 0 -8.939491 -4.631168 -4.631168 0.322846 2 0 1 1 -0.223748 -0.858067 -0.858067 1.492385 2 0 0 2 -6.320544 -11.020022 -11.020022 15.719499 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.215862 0.173398 0.704925 -0.054497 0.009682 0.027777 2 N 0.605599 -0.142651 -0.759326 0.087469 -0.016781 0.043516 3 H 0.002177 -0.000258 -2.949907 -0.032972 0.007099 -0.071293 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.837152 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 178.5 Time prior to 1st pass: 178.5 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.0150531172 -1.15D+02 1.51D-01 3.12D+00 178.7 d= 0,ls=0.0,diis 2 -92.5208819896 -5.06D-01 7.47D-02 2.83D+00 178.8 d= 0,ls=0.0,diis 3 -92.6208490749 -1.00D-01 3.90D-02 1.97D+00 178.8 d= 0,ls=0.0,diis 4 -92.8509264736 -2.30D-01 4.42D-03 2.57D-03 178.9 d= 0,ls=0.0,diis 5 -92.8513734201 -4.47D-04 1.06D-03 8.13D-04 178.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8514913595 -1.18D-04 1.88D-04 2.25D-05 178.9 d= 0,ls=0.0,diis 7 -92.8514944052 -3.05D-06 8.03D-05 5.84D-07 178.9 d= 0,ls=0.0,diis 8 -92.8514941961 2.09D-07 4.46D-05 2.89D-06 179.0 d= 0,ls=0.0,diis 9 -92.8514945287 -3.33D-07 8.35D-06 4.62D-08 179.0 Total DFT energy = -92.851494528740 One electron energy = -169.760523673787 Coulomb energy = 66.640585422715 Exchange-Corr. energy = -12.467384838812 Nuclear repulsion energy = 22.735828561145 Numeric. integr. density = 13.999999399480 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430161D+01 MO Center= 2.7D-01, -6.6D-02, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984671 2 N s Vector 2 Occ=2.000000D+00 E=-1.019543D+01 MO Center= -5.5D-01, 7.7D-02, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.454548D-01 MO Center= -4.1D-02, -9.9D-03, -2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601304 2 N s 10 -0.203260 2 N s 11 0.194917 2 N s 2 0.154664 1 C s Vector 4 Occ=2.000000D+00 E=-5.846162D-01 MO Center= 1.3D-01, -3.5D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.353587 2 N pz 15 -0.291026 2 N s 6 0.276572 1 C s 18 0.269587 2 N pz 19 -0.236408 3 H s 20 -0.191264 3 H s Vector 5 Occ=2.000000D+00 E=-3.817846D-01 MO Center= 1.4D-02, -2.1D-02, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.401762 2 N s 16 0.329466 2 N px 12 0.324699 2 N px 6 -0.322934 1 C s 3 0.204315 1 C px 7 0.169102 1 C px Vector 6 Occ=2.000000D+00 E=-3.586129D-01 MO Center= 3.5D-03, -1.9D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.431374 2 N py 13 0.410914 2 N py 4 0.294226 1 C py 8 0.242745 1 C py Vector 7 Occ=2.000000D+00 E=-3.085681D-01 MO Center= -5.1D-01, 6.7D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.742838 1 C s 5 0.342118 1 C pz 16 0.273313 2 N px 12 0.243076 2 N px 9 0.186476 1 C pz 3 -0.169486 1 C px 15 -0.157654 2 N s Vector 8 Occ=0.000000D+00 E=-5.906016D-02 MO Center= -2.5D-01, 2.9D-02, -2.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.593312 3 H s 15 -0.466351 2 N s 7 0.379090 1 C px 3 0.362486 1 C px 9 0.350400 1 C pz 16 -0.255996 2 N px 5 0.219050 1 C pz 19 0.213091 3 H s 12 -0.181651 2 N px Vector 9 Occ=0.000000D+00 E= 1.364114D-02 MO Center= -3.1D-01, 3.4D-02, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643385 1 C py 17 -0.533282 2 N py 4 0.444848 1 C py 13 -0.342298 2 N py Vector 10 Occ=0.000000D+00 E= 8.420260D-02 MO Center= -1.3D-01, 1.7D-02, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.108607 3 H s 15 -0.764818 2 N s 18 0.607614 2 N pz 9 -0.381031 1 C pz 16 0.378175 2 N px 14 0.314013 2 N pz 7 -0.214406 1 C px 5 -0.200521 1 C pz 12 0.192438 2 N px Vector 11 Occ=0.000000D+00 E= 3.965936D-01 MO Center= -5.3D-01, 7.2D-02, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.002431 2 N s 6 1.963831 1 C s 9 -1.401656 1 C pz 7 1.365338 1 C px 18 -1.017357 2 N pz 16 0.723336 2 N px 20 -0.354153 3 H s 14 -0.245788 2 N pz 8 -0.237541 1 C py Vector 12 Occ=0.000000D+00 E= 7.209598D-01 MO Center= -5.7D-01, 8.2D-02, 3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.841890 1 C pz 9 -0.754978 1 C pz 7 -0.619310 1 C px 3 0.567791 1 C px 19 -0.327045 3 H s 18 0.222074 2 N pz 20 0.222125 3 H s Vector 13 Occ=0.000000D+00 E= 7.287065D-01 MO Center= -5.9D-01, 8.3D-02, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.050809 1 C py 4 1.026566 1 C py 7 -0.197082 1 C px 3 0.192534 1 C px Vector 14 Occ=0.000000D+00 E= 7.871910D-01 MO Center= -4.8D-01, 6.7D-02, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.922393 1 C px 7 -0.619187 1 C px 5 -0.600266 1 C pz 18 -0.449718 2 N pz 6 0.415030 1 C s 16 0.405721 2 N px 20 -0.399124 3 H s 19 0.290490 3 H s 9 0.199987 1 C pz 4 -0.165062 1 C py Vector 15 Occ=0.000000D+00 E= 8.433364D-01 MO Center= -1.6D-02, -3.8D-03, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.086982 3 H s 20 -1.053995 3 H s 9 -0.472059 1 C pz 5 0.381453 1 C pz 14 0.274637 2 N pz 12 0.272668 2 N px 2 0.255302 1 C s 6 -0.224690 1 C s 16 -0.207455 2 N px 15 0.179467 2 N s Vector 16 Occ=0.000000D+00 E= 1.091605D+00 MO Center= 2.7D-01, -6.6D-02, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.144301 2 N py 13 -1.024562 2 N py 8 -0.442101 1 C py 16 0.214624 2 N px 12 -0.192164 2 N px Vector 17 Occ=0.000000D+00 E= 1.105625D+00 MO Center= 4.4D-01, -9.7D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.246390 2 N px 12 -0.968503 2 N px 9 -0.501032 1 C pz 2 0.372432 1 C s 18 -0.371881 2 N pz 6 0.344580 1 C s 15 -0.306284 2 N s 20 -0.273198 3 H s 17 -0.228856 2 N py 19 0.225788 3 H s center of mass -------------- x = -0.19526354 y = -0.00024456 z = -0.15366759 moments of inertia (a.u.) ------------------ 27.672437484584 2.707929289574 17.832618925116 2.707929289574 42.899355789786 -2.984957673589 17.832618925116 -2.984957673589 16.163744416547 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.055872 1.290479 1.290479 -2.636831 1 0 1 0 0.024110 0.013694 0.013694 -0.003277 1 0 0 1 -1.032195 1.252649 1.252649 -3.537492 2 2 0 0 -9.625147 -8.993671 -8.993671 8.362194 2 1 1 0 0.137185 0.745203 0.745203 -1.353222 2 1 0 1 1.193291 4.853445 4.853445 -8.513599 2 0 2 0 -8.845008 -4.539596 -4.539596 0.234184 2 0 1 1 -0.214097 -0.853706 -0.853706 1.493315 2 0 0 2 -6.515852 -12.376362 -12.376362 18.236873 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.041079 0.144744 0.878545 -0.044612 0.007951 0.031560 2 N 0.515352 -0.124487 -0.836975 0.073516 -0.014237 0.034042 3 H 0.002181 -0.000334 -2.949939 -0.028904 0.006287 -0.065601 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.851495 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 179.2 Time prior to 1st pass: 179.2 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.3563106029 -1.15D+02 1.06D-01 2.06D+00 179.5 d= 0,ls=0.0,diis 2 -92.7547765126 -3.98D-01 5.28D-02 9.24D-01 179.5 d= 0,ls=0.0,diis 3 -92.7071538742 4.76D-02 3.15D-02 1.36D+00 179.5 d= 0,ls=0.0,diis 4 -92.8622933442 -1.55D-01 3.00D-03 1.24D-03 179.6 d= 0,ls=0.0,diis 5 -92.8625094536 -2.16D-04 6.95D-04 3.69D-04 179.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8625622628 -5.28D-05 1.28D-04 6.98D-06 179.6 d= 0,ls=0.0,diis 7 -92.8625634061 -1.14D-06 2.92D-05 6.82D-08 179.7 d= 0,ls=0.0,diis 8 -92.8625634120 -5.95D-09 1.30D-05 1.53D-07 179.7 d= 0,ls=0.0,diis 9 -92.8625634283 -1.63D-08 4.55D-06 2.13D-08 179.7 Total DFT energy = -92.862563428275 One electron energy = -170.299568481752 Coulomb energy = 66.920979365627 Exchange-Corr. energy = -12.487202714053 Nuclear repulsion energy = 23.003228401902 Numeric. integr. density = 13.999999885122 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429902D+01 MO Center= 2.2D-01, -5.6D-02, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984635 2 N s Vector 2 Occ=2.000000D+00 E=-1.018862D+01 MO Center= -4.4D-01, 5.9D-02, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.436680D-01 MO Center= -3.4D-02, -9.9D-03, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604026 2 N s 10 -0.205689 2 N s 11 0.199030 2 N s 5 -0.162026 1 C pz 2 0.155404 1 C s Vector 4 Occ=2.000000D+00 E=-6.060690D-01 MO Center= 1.1D-01, -3.1D-02, -7.6D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364843 2 N pz 15 -0.276813 2 N s 18 0.276216 2 N pz 6 0.242659 1 C s 19 -0.243469 3 H s 20 -0.173824 3 H s Vector 5 Occ=2.000000D+00 E=-3.748988D-01 MO Center= 3.3D-02, -2.3D-02, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.371482 2 N px 12 0.358937 2 N px 15 0.332871 2 N s 6 -0.266089 1 C s 3 0.227496 1 C px 7 0.185210 1 C px Vector 6 Occ=2.000000D+00 E=-3.603422D-01 MO Center= 1.3D-02, -2.0D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.436599 2 N py 13 0.414760 2 N py 4 0.289903 1 C py 8 0.231724 1 C py Vector 7 Occ=2.000000D+00 E=-3.073025D-01 MO Center= -4.4D-01, 5.6D-02, 7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.776757 1 C s 5 0.354855 1 C pz 16 0.228309 2 N px 15 -0.221130 2 N s 12 0.200632 2 N px 9 0.184968 1 C pz Vector 8 Occ=0.000000D+00 E=-4.095349D-02 MO Center= -1.8D-01, 1.8D-02, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.603523 3 H s 15 -0.483642 2 N s 7 0.429233 1 C px 3 0.390658 1 C px 16 -0.304765 2 N px 9 0.290936 1 C pz 12 -0.206662 2 N px 19 0.202192 3 H s 18 0.172855 2 N pz Vector 9 Occ=0.000000D+00 E= 1.976300D-02 MO Center= -2.5D-01, 2.6D-02, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.654555 1 C py 17 -0.535723 2 N py 4 0.445419 1 C py 13 -0.336093 2 N py Vector 10 Occ=0.000000D+00 E= 9.226492D-02 MO Center= -1.1D-01, 1.6D-02, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.171191 3 H s 15 -0.830046 2 N s 18 0.580197 2 N pz 16 0.388049 2 N px 9 -0.335744 1 C pz 14 0.284182 2 N pz 7 -0.280796 1 C px 5 -0.200169 1 C pz 12 0.200144 2 N px Vector 11 Occ=0.000000D+00 E= 4.052709D-01 MO Center= -4.5D-01, 6.0D-02, 5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.041282 1 C s 15 -2.044922 2 N s 9 -1.654846 1 C pz 7 1.160974 1 C px 18 -1.145245 2 N pz 16 0.583633 2 N px 20 -0.419606 3 H s 14 -0.241726 2 N pz 8 -0.202034 1 C py Vector 12 Occ=0.000000D+00 E= 7.147511D-01 MO Center= -4.3D-01, 6.2D-02, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842479 1 C pz 9 -0.622340 1 C pz 7 -0.568992 1 C px 19 -0.493474 3 H s 3 0.485457 1 C px 20 0.447118 3 H s 18 0.317082 2 N pz 2 -0.166494 1 C s Vector 13 Occ=0.000000D+00 E= 7.330147D-01 MO Center= -4.7D-01, 6.4D-02, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.048408 1 C py 4 1.026054 1 C py 7 -0.200645 1 C px 3 0.196366 1 C px Vector 14 Occ=0.000000D+00 E= 7.721089D-01 MO Center= -3.5D-01, 4.8D-02, -4.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.898147 1 C px 7 -0.711203 1 C px 20 -0.692460 3 H s 19 0.568025 3 H s 18 -0.398895 2 N pz 5 -0.344884 1 C pz 6 0.341127 1 C s 16 0.313468 2 N px 2 0.181538 1 C s 12 0.172872 2 N px Vector 15 Occ=0.000000D+00 E= 8.828836D-01 MO Center= -1.2D-01, 8.8D-03, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.886491 3 H s 20 -0.719706 3 H s 5 0.643481 1 C pz 6 -0.609521 1 C s 9 -0.441756 1 C pz 16 -0.344931 2 N px 2 0.337010 1 C s 3 -0.326673 1 C px 14 0.319966 2 N pz 15 0.268696 2 N s Vector 16 Occ=0.000000D+00 E= 1.090764D+00 MO Center= 2.2D-01, -5.6D-02, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.147707 2 N py 13 -1.024431 2 N py 8 -0.449784 1 C py 16 0.219657 2 N px 12 -0.196062 2 N px Vector 17 Occ=0.000000D+00 E= 1.099219D+00 MO Center= 3.4D-01, -7.9D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.185730 2 N px 12 -0.973234 2 N px 9 -0.465011 1 C pz 2 0.417202 1 C s 18 -0.282979 2 N pz 15 -0.238895 2 N s 17 -0.223487 2 N py 13 0.184285 2 N py 20 -0.183812 3 H s 5 0.166990 1 C pz center of mass -------------- x = -0.15310170 y = -0.00522226 z = -0.11042538 moments of inertia (a.u.) ------------------ 32.613689328034 1.762879916679 16.071208087819 1.762879916679 42.543036454804 -2.682266069126 16.071208087819 -2.682266069126 10.538777453289 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.051575 1.007844 1.007844 -2.067264 1 0 1 0 0.023215 0.046882 0.046882 -0.070549 1 0 0 1 -1.095915 0.928777 0.928777 -2.953468 2 2 0 0 -9.247441 -7.340386 -7.340386 5.433331 2 1 1 0 0.084594 0.477584 0.477584 -0.870574 2 1 0 1 1.042875 4.426395 4.426395 -7.809916 2 0 2 0 -8.763478 -4.458094 -4.458094 0.152709 2 0 1 1 -0.185219 -0.767267 -0.767267 1.349316 2 0 0 2 -6.699696 -13.667511 -13.667511 20.635326 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.835977 0.111523 1.034564 -0.033419 0.005997 0.032772 2 N 0.420914 -0.105617 -0.887256 0.056603 -0.011155 0.026450 3 H 0.002195 -0.000368 -2.950056 -0.023184 0.005158 -0.059222 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.862563 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 179.9 Time prior to 1st pass: 179.9 #quartets = 3.069D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.6092549215 -1.16D+02 7.06D-02 1.13D+00 180.2 d= 0,ls=0.0,diis 2 -92.8447876299 -2.36D-01 3.19D-02 2.19D-01 180.2 d= 0,ls=0.0,diis 3 -92.7999848846 4.48D-02 2.10D-02 6.35D-01 180.3 d= 0,ls=0.0,diis 4 -92.8713965489 -7.14D-02 1.85D-03 6.03D-04 180.3 d= 0,ls=0.0,diis 5 -92.8715101131 -1.14D-04 3.46D-04 7.80D-05 180.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8715214791 -1.14D-05 7.43D-05 2.33D-06 180.4 d= 0,ls=0.0,diis 7 -92.8715218787 -4.00D-07 1.08D-05 1.53D-08 180.4 d= 0,ls=0.0,diis 8 -92.8715218822 -3.41D-09 4.44D-06 1.18D-08 180.4 Total DFT energy = -92.871521882162 One electron energy = -170.681288475054 Coulomb energy = 67.117486076531 Exchange-Corr. energy = -12.502835565428 Nuclear repulsion energy = 23.195116081789 Numeric. integr. density = 14.000000216776 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429733D+01 MO Center= 1.5D-01, -4.3D-02, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.018426D+01 MO Center= -3.4D-01, 4.2D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.405836D-01 MO Center= -3.8D-02, -8.3D-03, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606887 2 N s 10 -0.208011 2 N s 11 0.202981 2 N s 5 -0.174781 1 C pz 2 0.155248 1 C s Vector 4 Occ=2.000000D+00 E=-6.265560D-01 MO Center= 7.8D-02, -2.5D-02, -7.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.372802 2 N pz 18 0.282533 2 N pz 15 -0.262101 2 N s 19 -0.249041 3 H s 6 0.214975 1 C s 20 -0.156316 3 H s Vector 5 Occ=2.000000D+00 E=-3.690114D-01 MO Center= 2.2D-02, -2.1D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.405479 2 N px 12 0.386464 2 N px 3 0.250096 1 C px 15 0.249871 2 N s 6 -0.202013 1 C s 7 0.197672 1 C px Vector 6 Occ=2.000000D+00 E=-3.612965D-01 MO Center= 2.5D-03, -1.7D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.441491 2 N py 13 0.417825 2 N py 4 0.285527 1 C py 8 0.222555 1 C py Vector 7 Occ=2.000000D+00 E=-3.068012D-01 MO Center= -3.6D-01, 4.2D-02, 8.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.803131 1 C s 5 0.356655 1 C pz 15 -0.274986 2 N s 9 0.181252 1 C pz 16 0.174908 2 N px 1 -0.157259 1 C s 12 0.152681 2 N px Vector 8 Occ=0.000000D+00 E=-1.859213D-02 MO Center= -1.3D-01, 8.9D-03, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.598305 3 H s 7 0.485630 1 C px 15 -0.479390 2 N s 3 0.407355 1 C px 16 -0.365063 2 N px 12 -0.236426 2 N px 9 0.231163 1 C pz 18 0.198252 2 N pz 19 0.181732 3 H s Vector 9 Occ=0.000000D+00 E= 2.336296D-02 MO Center= -2.1D-01, 1.9D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.661737 1 C py 17 -0.535358 2 N py 4 0.446101 1 C py 13 -0.330341 2 N py Vector 10 Occ=0.000000D+00 E= 9.282463D-02 MO Center= -9.0D-02, 1.3D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.230708 3 H s 15 -0.890131 2 N s 18 0.564595 2 N pz 16 0.361729 2 N px 7 -0.318540 1 C px 9 -0.257734 1 C pz 14 0.256981 2 N pz 5 -0.197736 1 C pz 12 0.191663 2 N px Vector 11 Occ=0.000000D+00 E= 4.094004D-01 MO Center= -3.6D-01, 4.5D-02, 6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.095417 1 C s 15 -2.061429 2 N s 9 -1.859182 1 C pz 18 -1.252013 2 N pz 7 0.893987 1 C px 20 -0.486378 3 H s 16 0.437458 2 N px 14 -0.232687 2 N pz 8 -0.154686 1 C py Vector 12 Occ=0.000000D+00 E= 6.982814D-01 MO Center= -2.9D-01, 4.4D-02, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.833540 1 C pz 20 0.746824 3 H s 19 -0.723604 3 H s 9 -0.479646 1 C pz 18 0.402631 2 N pz 7 -0.321776 1 C px 2 -0.249305 1 C s 3 0.249774 1 C px 6 -0.176801 1 C s Vector 13 Occ=0.000000D+00 E= 7.365648D-01 MO Center= -3.6D-01, 4.6D-02, 6.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.045870 1 C py 4 1.025111 1 C py 7 -0.206601 1 C px 3 0.202500 1 C px Vector 14 Occ=0.000000D+00 E= 7.519705D-01 MO Center= -3.1D-01, 3.9D-02, 3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.976740 1 C px 7 -0.915284 1 C px 20 -0.513910 3 H s 19 0.412598 3 H s 18 -0.221764 2 N pz 9 -0.219395 1 C pz 16 0.204658 2 N px 4 -0.192044 1 C py 6 0.187214 1 C s 8 0.183390 1 C py Vector 15 Occ=0.000000D+00 E= 9.307076D-01 MO Center= -1.7D-01, 1.5D-02, 4.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.894427 1 C s 19 -0.762620 3 H s 5 -0.736434 1 C pz 2 -0.530363 1 C s 20 0.515934 3 H s 9 0.361627 1 C pz 14 -0.347162 2 N pz 16 0.337115 2 N px 18 -0.338158 2 N pz 15 -0.306912 2 N s Vector 16 Occ=0.000000D+00 E= 1.089480D+00 MO Center= 1.5D-01, -4.3D-02, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.148522 2 N py 13 -1.023703 2 N py 8 -0.453715 1 C py 16 0.226901 2 N px 12 -0.202241 2 N px Vector 17 Occ=0.000000D+00 E= 1.094087D+00 MO Center= 2.4D-01, -6.2D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.152644 2 N px 12 -0.986841 2 N px 9 -0.380915 1 C pz 2 0.378922 1 C s 7 -0.279176 1 C px 17 -0.225653 2 N py 13 0.193671 2 N py 18 -0.175091 2 N pz 5 0.168309 1 C pz 15 -0.166231 2 N s center of mass -------------- x = -0.13714642 y = -0.00670313 z = -0.08058315 moments of inertia (a.u.) ------------------ 36.916202221292 0.970170188025 13.047403117160 0.970170188025 42.439524717729 -2.144293235057 13.047403117160 -2.144293235057 5.856072638019 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033240 0.909134 0.909134 -1.851508 1 0 1 0 0.019992 0.055310 0.055310 -0.090627 1 0 0 1 -1.139937 0.705227 0.705227 -2.550390 2 2 0 0 -8.951882 -6.025315 -6.025315 3.098749 2 1 1 0 0.043379 0.258007 0.258007 -0.472634 2 1 0 1 0.803542 3.590496 3.590496 -6.377451 2 0 2 0 -8.697801 -4.390793 -4.390793 0.083784 2 0 1 1 -0.140946 -0.610465 -0.610465 1.079984 2 0 0 2 -6.837557 -14.808170 -14.808170 22.778783 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.646952 0.079452 1.154179 -0.025661 0.004611 0.038910 2 N 0.289695 -0.080984 -0.932194 0.041017 -0.008214 0.009470 3 H 0.002338 -0.000449 -2.950103 -0.015357 0.003603 -0.048380 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.871522 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 180.6 Time prior to 1st pass: 180.6 #quartets = 3.071D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7756103217 -1.17D+02 4.20D-02 4.98D-01 180.9 d= 0,ls=0.0,diis 2 -92.8764611471 -1.01D-01 1.38D-02 3.22D-02 180.9 d= 0,ls=0.0,diis 3 -92.8666777162 9.78D-03 9.55D-03 1.28D-01 181.0 d= 0,ls=0.0,diis 4 -92.8807993370 -1.41D-02 1.09D-03 3.40D-04 181.0 d= 0,ls=0.0,diis 5 -92.8808556285 -5.63D-05 1.37D-04 9.18D-06 181.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8808570469 -1.42D-06 3.45D-05 6.55D-07 181.1 d= 0,ls=0.0,diis 7 -92.8808571457 -9.88D-08 3.85D-06 2.99D-09 181.1 Total DFT energy = -92.880857145685 One electron energy = -171.864890706356 Coulomb energy = 67.716847056179 Exchange-Corr. energy = -12.546651725830 Nuclear repulsion energy = 23.813838230323 Numeric. integr. density = 14.000001123437 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429289D+01 MO Center= 5.9D-04, -1.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017442D+01 MO Center= -3.1D-01, 3.6D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.478162D-01 MO Center= -1.1D-01, 4.7D-03, -2.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610607 2 N s 10 -0.211089 2 N s 11 0.207293 2 N s 5 -0.186704 1 C pz 2 0.156139 1 C s Vector 4 Occ=2.000000D+00 E=-6.542325D-01 MO Center= -1.1D-02, -8.6D-03, -8.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383216 2 N pz 18 0.285164 2 N pz 19 -0.258604 3 H s 15 -0.245462 2 N s 6 0.180071 1 C s Vector 5 Occ=2.000000D+00 E=-3.699130D-01 MO Center= -7.1D-02, -4.8D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.432270 2 N px 12 0.410423 2 N px 3 0.269166 1 C px 7 0.200359 1 C px Vector 6 Occ=2.000000D+00 E=-3.684628D-01 MO Center= -9.0D-02, -4.3D-04, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.442437 2 N py 13 0.419864 2 N py 4 0.281550 1 C py 8 0.207828 1 C py Vector 7 Occ=2.000000D+00 E=-3.028168D-01 MO Center= -3.5D-01, 4.2D-02, 8.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.837472 1 C s 5 0.351162 1 C pz 15 -0.328381 2 N s 9 0.173828 1 C pz 1 -0.166312 1 C s Vector 8 Occ=0.000000D+00 E= 2.004579D-02 MO Center= -1.7D-01, 1.3D-02, 4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.584051 1 C px 20 0.493098 3 H s 16 -0.483789 2 N px 3 0.420421 1 C px 15 -0.376096 2 N s 12 -0.287938 2 N px 9 0.181669 1 C pz 18 0.157783 2 N pz Vector 9 Occ=0.000000D+00 E= 3.382081D-02 MO Center= -2.3D-01, 2.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.677392 1 C py 17 -0.543384 2 N py 4 0.442724 1 C py 13 -0.323258 2 N py 7 0.152210 1 C px Vector 10 Occ=0.000000D+00 E= 9.155692D-02 MO Center= -5.0D-02, 8.6D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.374464 3 H s 15 -0.989528 2 N s 18 0.614735 2 N pz 7 -0.272204 1 C px 14 0.240938 2 N pz 16 0.217699 2 N px 5 -0.186053 1 C pz Vector 11 Occ=0.000000D+00 E= 4.158719D-01 MO Center= -3.4D-01, 4.1D-02, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.238847 1 C s 15 -2.175335 2 N s 9 -2.074845 1 C pz 18 -1.333728 2 N pz 7 0.592676 1 C px 20 -0.516431 3 H s 16 0.297503 2 N px 14 -0.202051 2 N pz Vector 12 Occ=0.000000D+00 E= 6.747452D-01 MO Center= -1.8D-01, 3.0D-02, -7.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.935305 3 H s 19 0.868996 3 H s 5 -0.755769 1 C pz 18 -0.461134 2 N pz 2 0.307368 1 C s 9 0.269375 1 C pz 6 0.259806 1 C s 15 -0.188194 2 N s Vector 13 Occ=0.000000D+00 E= 7.394049D-01 MO Center= -3.2D-01, 3.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.035433 1 C py 4 1.018839 1 C py 7 -0.232703 1 C px 3 0.228974 1 C px Vector 14 Occ=0.000000D+00 E= 7.420878D-01 MO Center= -3.0D-01, 3.5D-02, 6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.003446 1 C px 7 -0.998873 1 C px 9 -0.242206 1 C pz 4 -0.227297 1 C py 8 0.228173 1 C py 20 -0.212996 3 H s 19 0.167586 3 H s Vector 15 Occ=0.000000D+00 E= 9.804124D-01 MO Center= -2.9D-01, 3.3D-02, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.326761 1 C s 2 -0.864512 1 C s 5 -0.763732 1 C pz 19 -0.583314 3 H s 18 -0.490861 2 N pz 15 -0.363350 2 N s 14 -0.268075 2 N pz 16 0.263651 2 N px 20 0.234748 3 H s 9 0.232392 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089138D+00 MO Center= -2.9D-05, -1.6D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.152636 2 N py 13 -1.018173 2 N py 8 -0.472270 1 C py 16 0.259085 2 N px 12 -0.228861 2 N px Vector 17 Occ=0.000000D+00 E= 1.090266D+00 MO Center= 5.6D-02, -2.9D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.141437 2 N px 12 -1.001001 2 N px 7 -0.415877 1 C px 2 0.270834 1 C s 17 -0.257179 2 N py 13 0.225599 2 N py 9 -0.222398 1 C pz center of mass -------------- x = -0.25829192 y = 0.01510097 z = -0.12480999 moments of inertia (a.u.) ------------------ 38.563464863233 0.376087943899 8.927118217259 0.376087943899 40.778530356950 -1.420358369849 8.927118217259 -1.420358369849 2.340875492914 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.070693 1.778933 1.778933 -3.487172 1 0 1 0 0.002044 -0.100851 -0.100851 0.203746 1 0 0 1 -1.179068 0.984266 0.984266 -3.147600 2 2 0 0 -8.710475 -5.375238 -5.375238 2.040000 2 1 1 0 0.019167 0.129945 0.129945 -0.240722 2 1 0 1 0.514861 2.273256 2.273256 -4.031652 2 0 2 0 -8.579280 -4.306905 -4.306905 0.034531 2 0 1 1 -0.088955 -0.387178 -0.387178 0.685401 2 0 0 2 -6.859176 -15.317972 -15.317972 23.776767 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.583093 0.068729 1.147767 -0.005876 0.001239 0.005344 2 N 0.001287 -0.029734 -1.012006 0.010801 -0.002644 0.014284 3 H 0.002375 -0.000494 -2.950163 -0.004925 0.001405 -0.019628 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.880857 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 181.3 Time prior to 1st pass: 181.3 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8554628200 -1.17D+02 2.00D-02 1.30D-01 181.5 d= 0,ls=0.0,diis 2 -92.8820467109 -2.66D-02 3.87D-03 3.18D-03 181.5 d= 0,ls=0.0,diis 3 -92.8816099528 4.37D-04 2.75D-03 9.10D-03 181.6 d= 0,ls=0.0,diis 4 -92.8825638823 -9.54D-04 6.13D-04 2.32D-04 181.6 d= 0,ls=0.0,diis 5 -92.8825937913 -2.99D-05 5.81D-05 1.25D-06 181.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8825940239 -2.33D-07 1.19D-05 8.57D-08 181.7 d= 0,ls=0.0,diis 7 -92.8825940359 -1.19D-08 2.44D-06 1.06D-09 181.7 Total DFT energy = -92.882594035850 One electron energy = -172.477537792411 Coulomb energy = 68.025098855120 Exchange-Corr. energy = -12.570299781945 Nuclear repulsion energy = 24.140144683386 Numeric. integr. density = 14.000001643188 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429043D+01 MO Center= -1.0D-01, 1.0D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984595 2 N s Vector 2 Occ=2.000000D+00 E=-1.017027D+01 MO Center= -2.3D-01, 2.3D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984647 1 C s Vector 3 Occ=2.000000D+00 E=-9.528137D-01 MO Center= -1.4D-01, 1.4D-02, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612778 2 N s 10 -0.212552 2 N s 11 0.208891 2 N s 5 -0.192976 1 C pz 2 0.156156 1 C s Vector 4 Occ=2.000000D+00 E=-6.669491D-01 MO Center= -7.2D-02, 7.0D-03, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389094 2 N pz 18 0.283057 2 N pz 19 -0.263577 3 H s 15 -0.238265 2 N s 6 0.169361 1 C s Vector 5 Occ=2.000000D+00 E=-3.724567D-01 MO Center= -1.4D-01, 1.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.411582 2 N py 13 0.391473 2 N py 4 0.261147 1 C py 16 -0.190571 2 N px 8 0.187951 1 C py 12 -0.181261 2 N px Vector 6 Occ=2.000000D+00 E=-3.724567D-01 MO Center= -1.4D-01, 1.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.409513 2 N px 12 0.389506 2 N px 3 0.259836 1 C px 17 0.192104 2 N py 7 0.187007 1 C px 13 0.182718 2 N py Vector 7 Occ=2.000000D+00 E=-3.005664D-01 MO Center= -2.6D-01, 2.6D-02, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.846295 1 C s 5 0.353089 1 C pz 15 -0.340107 2 N s 9 0.173156 1 C pz 1 -0.168120 1 C s 18 -0.151654 2 N pz Vector 8 Occ=0.000000D+00 E= 3.848360D-02 MO Center= -2.0D-01, 2.0D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643726 1 C py 17 -0.515374 2 N py 4 0.414499 1 C py 13 -0.301558 2 N py 7 0.282955 1 C px 16 -0.226506 2 N px 3 0.182188 1 C px Vector 9 Occ=0.000000D+00 E= 3.848361D-02 MO Center= -2.0D-01, 2.0D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.639827 1 C px 16 -0.512264 2 N px 3 0.411992 1 C px 12 -0.299736 2 N px 8 -0.283795 1 C py 17 0.227209 2 N py 4 -0.182737 1 C py Vector 10 Occ=0.000000D+00 E= 9.137824D-02 MO Center= 1.6D-02, -1.8D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.515984 3 H s 15 -1.081054 2 N s 18 0.649571 2 N pz 14 0.227839 2 N pz 19 0.180168 3 H s 5 -0.164969 1 C pz 6 -0.158609 1 C s Vector 11 Occ=0.000000D+00 E= 4.176304D-01 MO Center= -2.4D-01, 2.4D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.304284 1 C s 15 -2.228534 2 N s 9 -2.186966 1 C pz 18 -1.372186 2 N pz 20 -0.513536 3 H s 7 0.232654 1 C px 14 -0.189532 2 N pz Vector 12 Occ=0.000000D+00 E= 6.657610D-01 MO Center= -7.3D-02, 7.3D-03, -8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.960077 3 H s 19 0.897657 3 H s 5 -0.720378 1 C pz 18 -0.486049 2 N pz 2 0.324192 1 C s 6 0.309506 1 C s 15 -0.287767 2 N s 9 0.170980 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398659D-01 MO Center= -2.3D-01, 2.3D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.928913 1 C px 3 0.915997 1 C px 8 -0.498936 1 C py 4 0.492001 1 C py Vector 14 Occ=0.000000D+00 E= 7.398660D-01 MO Center= -2.3D-01, 2.3D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933530 1 C py 4 0.920555 1 C py 7 0.495102 1 C px 3 -0.488229 1 C px Vector 15 Occ=0.000000D+00 E= 9.928709D-01 MO Center= -2.4D-01, 2.4D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.481447 1 C s 2 -0.984536 1 C s 5 -0.774545 1 C pz 18 -0.593061 2 N pz 19 -0.513406 3 H s 15 -0.369198 2 N s 9 0.198540 1 C pz 14 -0.189244 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089223D+00 MO Center= -1.0D-01, 1.0D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.037415 2 N px 12 -0.912147 2 N px 17 0.567196 2 N py 13 -0.498707 2 N py 7 -0.433073 1 C px 8 -0.236773 1 C py Vector 17 Occ=0.000000D+00 E= 1.089223D+00 MO Center= -1.0D-01, 1.0D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.042569 2 N py 13 -0.916679 2 N py 16 -0.562875 2 N px 12 0.494908 2 N px 8 -0.435215 1 C py 7 0.234955 1 C px center of mass -------------- x = -0.29378322 y = 0.02917591 z = -0.16572932 moments of inertia (a.u.) ------------------ 39.448611152581 0.045356382290 4.196091671390 0.045356382290 39.890386789838 -0.426357970092 4.196091671390 -0.426357970092 0.450993059024 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.125821 2.045999 2.045999 -3.966178 1 0 1 0 -0.012630 -0.203165 -0.203165 0.393700 1 0 0 1 -1.182756 1.258657 1.258657 -3.700071 2 2 0 0 -8.581509 -4.985140 -4.985140 1.388771 2 1 1 0 0.006031 0.072232 0.072232 -0.138434 2 1 0 1 0.197535 0.820933 0.820933 -1.444331 2 0 2 0 -8.521916 -4.267858 -4.267858 0.013800 2 0 1 1 -0.019722 -0.084264 -0.084264 0.148806 2 0 0 2 -6.915717 -15.662085 -15.662085 24.408452 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.431400 0.043181 1.127889 0.001823 -0.000182 -0.017138 2 N -0.197169 0.019318 -1.073911 -0.001612 0.000156 0.015155 3 H 0.002405 -0.000614 -2.950026 -0.000211 0.000026 0.001983 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882594 string: sum0,sum0_old= 0.20442647351600685 0.23203265363035294 1 T 0.10000000000000002 1 @zts 4 0.713816 3.325091 -92.9074508 -92.7811566 -92.8825940 -92.7788497 -92.8441458 string: Path Energy # 4 string: 1 -92.907450773219864 string: 2 -92.904423151095102 string: 3 -92.896858542397808 string: 4 -92.884622349754665 string: 5 -92.867677261635805 string: 6 -92.846534177546332 string: 7 -92.823768402374967 string: 8 -92.801829493530860 string: 9 -92.786059633986326 string: 10 -92.778849678594440 string: 11 -92.781156615799347 string: 12 -92.791422388735782 string: 13 -92.805600556337424 string: 14 -92.820480373062907 string: 15 -92.837151588032270 string: 16 -92.851494528739622 string: 17 -92.862563428275465 string: 18 -92.871521882162227 string: 19 -92.880857145685340 string: 20 -92.882594035850474 string: iteration # 5 string: = 2.1514285334117578E-002 string: = 0.81406597660263480 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 181.9 Time prior to 1st pass: 181.9 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075267113 -1.17D+02 3.78D-04 5.33D-05 182.1 d= 0,ls=0.0,diis 2 -92.9075303043 -3.59D-06 2.13D-04 1.57D-05 182.2 d= 0,ls=0.0,diis 3 -92.9075292155 1.09D-06 1.21D-04 2.59D-05 182.2 d= 0,ls=0.0,diis 4 -92.9075318996 -2.68D-06 2.02D-05 6.80D-07 182.2 d= 0,ls=0.0,diis 5 -92.9075319797 -8.01D-08 1.22D-06 4.56D-10 182.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075319798 -5.55D-11 2.94D-07 8.32D-11 182.3 d= 0,ls=0.0,diis 7 -92.9075319798 -9.89D-12 1.30D-08 3.05D-14 182.3 Total DFT energy = -92.907531979782 One electron energy = -172.129704856219 Coulomb energy = 67.874637226483 Exchange-Corr. energy = -12.567951547334 Nuclear repulsion energy = 23.915487197288 Numeric. integr. density = 14.000000257409 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427742D+01 MO Center= 3.8D-10, 5.9D-11, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985345 2 N s Vector 2 Occ=2.000000D+00 E=-1.017747D+01 MO Center= -6.9D-10, -7.3D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.457716D-01 MO Center= 2.0D-09, 2.6D-10, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608556 2 N s 5 0.212081 1 C pz 14 -0.197732 2 N pz 10 -0.195258 2 N s 11 0.187770 2 N s 2 0.173268 1 C s 18 -0.162480 2 N pz 1 -0.156293 1 C s Vector 4 Occ=2.000000D+00 E=-6.037452D-01 MO Center= 2.1D-09, 1.7D-10, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397579 1 C s 5 -0.308401 1 C pz 19 0.289059 3 H s 9 -0.184155 1 C pz 15 -0.175656 2 N s Vector 5 Occ=2.000000D+00 E=-3.659305D-01 MO Center= 9.4D-08, 8.9D-09, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565155 2 N s 14 0.416899 2 N pz 18 0.359423 2 N pz 5 -0.238805 1 C pz 20 0.154748 3 H s Vector 6 Occ=2.000000D+00 E=-3.647190D-01 MO Center= -1.1D-07, -4.7D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378300 2 N px 3 0.364645 1 C px 16 0.333621 2 N px 7 0.328845 1 C px Vector 7 Occ=2.000000D+00 E=-3.647190D-01 MO Center= -1.3D-10, -1.1D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378300 2 N py 4 0.364645 1 C py 17 0.333621 2 N py 8 0.328845 1 C py Vector 8 Occ=0.000000D+00 E= 3.114595D-02 MO Center= -1.8D-08, -1.6D-11, -2.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.676427 1 C px 16 -0.643034 2 N px 12 -0.402634 2 N px 3 0.383888 1 C px Vector 9 Occ=0.000000D+00 E= 3.114595D-02 MO Center= -2.3D-10, -1.7D-09, -2.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.676427 1 C py 17 -0.643034 2 N py 13 -0.402634 2 N py 4 0.383888 1 C py Vector 10 Occ=0.000000D+00 E= 1.031008D-01 MO Center= 1.9D-08, 1.8D-09, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.709266 3 H s 6 1.699641 1 C s 9 -0.528534 1 C pz 18 0.258583 2 N pz 5 -0.234512 1 C pz 15 -0.234284 2 N s 14 0.175039 2 N pz 19 -0.175889 3 H s Vector 11 Occ=0.000000D+00 E= 3.654609D-01 MO Center= 6.9D-09, 9.2D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.928706 1 C pz 15 -2.864760 2 N s 20 1.998274 3 H s 6 1.431960 1 C s 18 1.229564 2 N pz 19 -0.341506 3 H s 2 -0.177712 1 C s 5 0.164276 1 C pz Vector 12 Occ=0.000000D+00 E= 6.941535D-01 MO Center= -7.5D-10, -9.3D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069652 1 C py 4 1.050934 1 C py Vector 13 Occ=0.000000D+00 E= 6.941535D-01 MO Center= -3.2D-09, -8.1D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069652 1 C px 3 1.050934 1 C px Vector 14 Occ=0.000000D+00 E= 8.520286D-01 MO Center= -5.6D-09, -6.4D-10, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.418477 1 C pz 15 -1.069868 2 N s 20 1.002980 3 H s 5 -0.895819 1 C pz 19 0.624310 3 H s 6 -0.317735 1 C s 14 -0.185339 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006634D+00 MO Center= -9.5D-09, -1.1D-09, 8.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.547806 2 N pz 6 1.351373 1 C s 15 -1.346601 2 N s 19 0.880973 3 H s 9 0.821722 1 C pz 5 0.592667 1 C pz 20 -0.522166 3 H s 14 -0.478366 2 N pz 2 0.222821 1 C s 11 -0.169091 2 N s Vector 16 Occ=0.000000D+00 E= 1.137068D+00 MO Center= 4.1D-10, 2.1D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.194601 2 N py 13 -1.043580 2 N py 8 -0.463677 1 C py Vector 17 Occ=0.000000D+00 E= 1.137068D+00 MO Center= 1.8D-08, 1.4D-11, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194601 2 N px 12 -1.043580 2 N px 7 -0.463677 1 C px center of mass -------------- x = -0.00000000 y = -0.00000000 z = 0.10962054 moments of inertia (a.u.) ------------------ 40.569983418707 -0.000000000000 -0.000000026278 -0.000000000000 40.569983418707 -0.000000003475 -0.000000026278 -0.000000003475 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.069983 -0.542499 -0.542499 0.015016 2 2 0 0 -8.430385 -4.215192 -4.215192 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.430385 -4.215192 -4.215192 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.445474 -16.104117 -16.104117 24.762760 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.946850 0.000000 0.000000 0.012605 2 N 0.000000 0.000000 1.235190 -0.000000 -0.000000 -0.015143 3 H 0.000000 0.000000 -2.950211 -0.000000 -0.000000 0.002538 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907532 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 182.5 Time prior to 1st pass: 182.5 #quartets = 3.069D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9041051693 -1.17D+02 2.56D-03 2.84D-03 183.2 d= 0,ls=0.0,diis 2 -92.9045939368 -4.89D-04 2.83D-04 2.85D-05 183.3 d= 0,ls=0.0,diis 3 -92.9045977788 -3.84D-06 1.63D-04 1.75D-05 183.3 d= 0,ls=0.0,diis 4 -92.9045983998 -6.21D-07 7.62D-05 1.21D-05 183.3 d= 0,ls=0.0,diis 5 -92.9045997099 -1.31D-06 4.68D-06 1.30D-08 183.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.9045997120 -2.09D-09 1.17D-06 9.36D-10 183.4 d= 0,ls=0.0,diis 7 -92.9045997121 -1.22D-10 1.93D-07 8.00D-12 183.4 Total DFT energy = -92.904599712126 One electron energy = -172.280249745808 Coulomb energy = 67.951067905716 Exchange-Corr. energy = -12.573334460253 Nuclear repulsion energy = 23.997916588219 Numeric. integr. density = 14.000000466486 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427724D+01 MO Center= 9.4D-02, -4.3D-03, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985207 2 N s Vector 2 Occ=2.000000D+00 E=-1.017618D+01 MO Center= -9.0D-02, -1.5D-04, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984567 1 C s Vector 3 Occ=2.000000D+00 E=-9.471860D-01 MO Center= 2.3D-02, -2.6D-03, 1.5D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596081 2 N s 5 0.208524 1 C pz 10 -0.194898 2 N s 14 -0.195868 2 N pz 11 0.189022 2 N s 2 0.174051 1 C s 1 -0.156714 1 C s 18 -0.155212 2 N pz 6 0.153212 1 C s Vector 4 Occ=2.000000D+00 E=-6.047208D-01 MO Center= -4.6D-02, 2.6D-05, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397794 1 C s 5 -0.310576 1 C pz 19 0.290863 3 H s 15 -0.188018 2 N s 9 -0.177236 1 C pz 20 0.151263 3 H s Vector 5 Occ=2.000000D+00 E=-3.706904D-01 MO Center= 1.6D-01, -4.9D-03, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.428248 2 N s 12 0.300123 2 N px 16 0.263917 2 N px 14 0.249020 2 N pz 3 0.232674 1 C px 7 0.222287 1 C px 18 0.211095 2 N pz 5 -0.182109 1 C pz 6 -0.150972 1 C s Vector 6 Occ=2.000000D+00 E=-3.655959D-01 MO Center= 6.0D-03, -2.3D-03, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378821 2 N py 4 0.364318 1 C py 17 0.333942 2 N py 8 0.327678 1 C py Vector 7 Occ=2.000000D+00 E=-3.608952D-01 MO Center= -8.1D-02, -1.6D-03, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.374543 2 N s 14 0.338425 2 N pz 18 0.292226 2 N pz 3 -0.280798 1 C px 7 -0.240180 1 C px 12 -0.224484 2 N px 16 -0.196717 2 N px 5 -0.153835 1 C pz Vector 8 Occ=0.000000D+00 E= 1.698174D-02 MO Center= -1.3D-01, -8.7D-05, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.589305 1 C px 16 -0.587305 2 N px 6 -0.530791 1 C s 20 0.513327 3 H s 12 -0.385721 2 N px 3 0.353833 1 C px 9 0.181174 1 C pz Vector 9 Occ=0.000000D+00 E= 3.182497D-02 MO Center= -1.1D-02, -1.9D-03, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.678323 1 C py 17 -0.643753 2 N py 13 -0.402256 2 N py 4 0.383945 1 C py Vector 10 Occ=0.000000D+00 E= 1.228536D-01 MO Center= 7.0D-02, -1.1D-03, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.688529 3 H s 6 1.652895 1 C s 9 -0.516216 1 C pz 7 0.370315 1 C px 18 0.294705 2 N pz 15 -0.269666 2 N s 5 -0.238402 1 C pz 16 -0.227004 2 N px 14 0.173274 2 N pz Vector 11 Occ=0.000000D+00 E= 3.616884D-01 MO Center= 6.0D-02, -2.2D-03, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.855881 1 C pz 15 -2.829967 2 N s 20 1.895242 3 H s 6 1.449612 1 C s 18 1.184553 2 N pz 19 -0.314386 3 H s 7 0.301259 1 C px 16 0.253601 2 N px 2 -0.169545 1 C s 5 0.155012 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942646D-01 MO Center= -1.0D-01, 5.8D-05, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068991 1 C py 4 1.050753 1 C py Vector 13 Occ=0.000000D+00 E= 6.984025D-01 MO Center= -2.5D-01, 2.1D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.049355 1 C px 7 -1.048057 1 C px 20 0.234394 3 H s 9 0.231631 1 C pz 15 -0.159358 2 N s Vector 14 Occ=0.000000D+00 E= 8.383695D-01 MO Center= -2.3D-01, 1.7D-03, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.317365 1 C pz 15 -1.023067 2 N s 20 0.901164 3 H s 5 -0.827292 1 C pz 19 0.692253 3 H s 6 -0.344619 1 C s 14 -0.207138 2 N pz Vector 15 Occ=0.000000D+00 E= 9.961218D-01 MO Center= 3.9D-02, -2.7D-03, 6.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.507989 2 N pz 6 1.298014 1 C s 15 -1.231686 2 N s 19 0.832506 3 H s 5 0.677751 1 C pz 20 -0.621565 3 H s 9 0.564702 1 C pz 14 -0.440928 2 N pz 2 0.288535 1 C s Vector 16 Occ=0.000000D+00 E= 1.136943D+00 MO Center= 9.7D-02, -4.3D-03, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.195599 2 N py 13 -1.043439 2 N py 8 -0.465949 1 C py Vector 17 Occ=0.000000D+00 E= 1.141363D+00 MO Center= 2.4D-01, -6.2D-03, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.155409 2 N px 12 -1.009647 2 N px 6 0.407687 1 C s 7 -0.402727 1 C px 9 0.357371 1 C pz 2 -0.267829 1 C s 14 -0.218544 2 N pz 15 -0.200493 2 N s 18 0.169605 2 N pz 5 -0.157916 1 C pz center of mass -------------- x = 0.01608142 y = -0.00429274 z = 0.07088763 moments of inertia (a.u.) ------------------ 39.414945760346 0.017563160671 -4.895444803556 0.017563160671 40.200689249407 0.121584218667 -4.895444803556 0.121584218667 0.786561660061 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031367 -0.124108 -0.124108 0.216848 1 0 1 0 0.001876 0.029904 0.029904 -0.057931 1 0 0 1 -1.054648 -0.273318 -0.273318 -0.508011 2 2 0 0 -8.439516 -4.418018 -4.418018 0.396521 2 1 1 0 0.000624 0.005168 0.005168 -0.009712 2 1 0 1 -0.200899 -1.331945 -1.331945 2.462992 2 0 2 0 -8.423320 -4.211886 -4.211886 0.000453 2 0 1 1 0.005555 0.035268 0.035268 -0.064981 2 0 0 2 -7.390560 -15.740707 -15.740707 24.090854 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.171086 -0.000282 -0.969597 -0.016293 0.000206 0.013742 2 N 0.177642 -0.008043 1.179971 0.006190 -0.000052 -0.024497 3 H -0.000134 0.000064 -2.950224 0.010103 -0.000154 0.010755 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904600 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 183.6 Time prior to 1st pass: 183.6 #quartets = 3.069D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8954324743 -1.17D+02 5.05D-03 1.00D-02 183.9 d= 0,ls=0.0,diis 2 -92.8973162717 -1.88D-03 8.24D-04 1.93D-04 183.9 d= 0,ls=0.0,diis 3 -92.8973190729 -2.80D-06 5.42D-04 2.73D-04 183.9 d= 0,ls=0.0,diis 4 -92.8973388129 -1.97D-05 2.09D-04 8.89D-05 184.0 d= 0,ls=0.0,diis 5 -92.8973485938 -9.78D-06 2.71D-05 5.75D-07 184.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8973486730 -7.92D-08 3.61D-06 5.59D-09 184.1 d= 0,ls=0.0,diis 7 -92.8973486742 -1.22D-09 4.85D-07 2.75D-11 184.1 Total DFT energy = -92.897348674198 One electron energy = -172.096849445606 Coulomb energy = 67.854361146652 Exchange-Corr. energy = -12.563986537067 Nuclear repulsion energy = 23.909126161824 Numeric. integr. density = 14.000000074236 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427984D+01 MO Center= 1.8D-01, -8.3D-03, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984943 2 N s Vector 2 Occ=2.000000D+00 E=-1.017739D+01 MO Center= -1.8D-01, -3.3D-04, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.466568D-01 MO Center= 4.3D-02, -5.1D-03, 1.2D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570692 2 N s 5 0.195782 1 C pz 10 -0.193790 2 N s 11 0.191371 2 N s 14 -0.188082 2 N pz 2 0.175186 1 C s 6 0.160539 1 C s 1 -0.156171 1 C s Vector 4 Occ=2.000000D+00 E=-5.996473D-01 MO Center= -9.0D-02, -5.0D-05, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.404574 1 C s 5 -0.310232 1 C pz 19 0.289701 3 H s 15 -0.225362 2 N s 9 -0.166175 1 C pz 20 0.157417 3 H s Vector 5 Occ=2.000000D+00 E=-3.760273D-01 MO Center= 2.0D-01, -8.0D-03, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.456306 2 N s 12 0.321125 2 N px 16 0.281236 2 N px 14 0.207982 2 N pz 7 0.206329 1 C px 3 0.199691 1 C px 5 -0.196968 1 C pz 6 -0.194652 1 C s 18 0.172355 2 N pz Vector 6 Occ=2.000000D+00 E=-3.650107D-01 MO Center= 1.1D-02, -4.5D-03, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380260 2 N py 4 0.361667 1 C py 17 0.337703 2 N py 8 0.326224 1 C py Vector 7 Occ=2.000000D+00 E=-3.560244D-01 MO Center= -5.6D-02, -4.5D-03, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.371813 2 N pz 15 0.353810 2 N s 18 0.317402 2 N pz 3 -0.303807 1 C px 7 -0.251508 1 C px 12 -0.175326 2 N px 16 -0.156297 2 N px Vector 8 Occ=0.000000D+00 E=-1.154693D-02 MO Center= -1.6D-01, -1.2D-03, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674837 1 C s 20 -0.620649 3 H s 16 0.523844 2 N px 7 -0.480093 1 C px 12 0.375216 2 N px 3 -0.324415 1 C px 9 -0.200671 1 C pz 19 -0.154538 3 H s Vector 9 Occ=0.000000D+00 E= 2.944739D-02 MO Center= -2.6D-02, -3.7D-03, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.675171 1 C py 17 -0.638165 2 N py 13 -0.401340 2 N py 4 0.386563 1 C py Vector 10 Occ=0.000000D+00 E= 1.482572D-01 MO Center= 5.3D-02, -1.2D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.724076 3 H s 6 1.599466 1 C s 7 0.552104 1 C px 9 -0.553557 1 C pz 18 0.351345 2 N pz 15 -0.303321 2 N s 16 -0.277297 2 N px 5 -0.261952 1 C pz 3 0.189218 1 C px 14 0.172890 2 N pz Vector 11 Occ=0.000000D+00 E= 3.549713D-01 MO Center= 2.2D-02, -3.1D-03, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.693948 2 N s 9 2.615615 1 C pz 20 1.549016 3 H s 6 1.523428 1 C s 18 1.082111 2 N pz 7 0.588999 1 C px 16 0.459035 2 N px 19 -0.239317 3 H s Vector 12 Occ=0.000000D+00 E= 6.952227D-01 MO Center= -2.0D-01, 6.9D-05, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069197 1 C py 4 1.050889 1 C py Vector 13 Occ=0.000000D+00 E= 7.104059D-01 MO Center= -4.4D-01, 3.2D-03, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.046456 1 C px 7 -0.998065 1 C px 9 0.500514 1 C pz 20 0.432553 3 H s 15 -0.319594 2 N s 6 0.237461 1 C s 18 0.210837 2 N pz 16 0.192538 2 N px Vector 14 Occ=0.000000D+00 E= 8.143509D-01 MO Center= -3.1D-01, 1.8D-03, -6.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.907888 1 C pz 19 0.800171 3 H s 15 -0.745696 2 N s 5 -0.716675 1 C pz 20 0.564896 3 H s 6 -0.415865 1 C s 14 -0.241822 2 N pz 12 0.200734 2 N px Vector 15 Occ=0.000000D+00 E= 9.678026D-01 MO Center= 8.7D-02, -4.9D-03, -1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.313576 2 N pz 6 1.187121 1 C s 15 -0.975086 2 N s 20 -0.843556 3 H s 5 0.821589 1 C pz 19 0.797748 3 H s 2 0.349516 1 C s 14 -0.310692 2 N pz 16 0.267318 2 N px 7 0.199523 1 C px Vector 16 Occ=0.000000D+00 E= 1.134651D+00 MO Center= 1.9D-01, -8.4D-03, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193629 2 N py 13 -1.042999 2 N py 8 -0.463229 1 C py Vector 17 Occ=0.000000D+00 E= 1.144190D+00 MO Center= 3.6D-01, -1.0D-02, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.070289 2 N px 12 -0.954898 2 N px 6 0.650069 1 C s 9 0.490619 1 C pz 2 -0.391391 1 C s 14 -0.387821 2 N pz 18 0.308978 2 N pz 15 -0.280442 2 N s 5 -0.255372 1 C pz 7 -0.255284 1 C px center of mass -------------- x = 0.02639399 y = -0.00836525 z = 0.02511353 moments of inertia (a.u.) ------------------ 37.169293447228 0.066848711335 -9.318495457122 0.066848711335 40.225962882517 0.227742979051 -9.318495457122 0.227742979051 3.059723770689 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.056618 -0.206268 -0.206268 0.355917 1 0 1 0 0.003564 0.058222 0.058222 -0.112879 1 0 0 1 -1.021529 0.052232 0.052232 -1.125993 2 2 0 0 -8.522770 -5.030547 -5.030547 1.538324 2 1 1 0 0.002403 0.019401 0.019401 -0.036398 2 1 0 1 -0.383161 -2.525414 -2.525414 4.667667 2 0 2 0 -8.456018 -4.228863 -4.228863 0.001708 2 0 1 1 0.010147 0.063523 0.063523 -0.116898 2 0 0 2 -7.310693 -15.109271 -15.109271 22.907849 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.342998 -0.000625 -0.978551 -0.030351 0.000380 0.011020 2 N 0.344848 -0.015611 1.099335 0.012072 -0.000106 -0.020800 3 H -0.000033 0.000147 -2.950035 0.018279 -0.000274 0.009780 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897349 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 184.3 Time prior to 1st pass: 184.3 #quartets = 3.070D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8812156313 -1.17D+02 7.22D-03 2.03D-02 184.5 d= 0,ls=0.0,diis 2 -92.8851813374 -3.97D-03 1.07D-03 3.87D-04 184.6 d= 0,ls=0.0,diis 3 -92.8852254497 -4.41D-05 5.98D-04 2.21D-04 184.6 d= 0,ls=0.0,diis 4 -92.8852318000 -6.35D-06 2.97D-04 1.71D-04 184.6 d= 0,ls=0.0,diis 5 -92.8852501725 -1.84D-05 4.92D-05 2.68D-06 184.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8852505158 -3.43D-07 6.23D-06 1.39D-08 184.7 d= 0,ls=0.0,diis 7 -92.8852505191 -3.27D-09 8.71D-07 8.84D-11 184.7 Total DFT energy = -92.885250519113 One electron energy = -172.239078496196 Coulomb energy = 67.927025825816 Exchange-Corr. energy = -12.560374577538 Nuclear repulsion energy = 23.987176728806 Numeric. integr. density = 13.999999426782 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428001D+01 MO Center= 2.4D-01, -1.1D-02, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984789 2 N s Vector 2 Occ=2.000000D+00 E=-1.017674D+01 MO Center= -2.8D-01, -2.5D-04, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984588 1 C s Vector 3 Occ=2.000000D+00 E=-9.530506D-01 MO Center= 4.0D-02, -6.5D-03, 7.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546352 2 N s 10 -0.193019 2 N s 11 0.193345 2 N s 5 0.181116 1 C pz 14 -0.178669 2 N pz 2 0.176900 1 C s 6 0.159775 1 C s 1 -0.156676 1 C s Vector 4 Occ=2.000000D+00 E=-5.849488D-01 MO Center= -1.4D-01, -1.7D-04, -1.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.415761 1 C s 5 -0.308747 1 C pz 19 0.284185 3 H s 15 -0.272459 2 N s 20 0.167194 3 H s 9 -0.160034 1 C pz Vector 5 Occ=2.000000D+00 E=-3.818354D-01 MO Center= 1.9D-01, -9.2D-03, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.443221 2 N s 12 0.346525 2 N px 16 0.303130 2 N px 6 -0.231285 1 C s 7 0.208030 1 C px 5 -0.194808 1 C pz 3 0.191850 1 C px Vector 6 Occ=2.000000D+00 E=-3.677333D-01 MO Center= -2.6D-03, -5.9D-03, 4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.383198 2 N py 4 0.359293 1 C py 17 0.341399 2 N py 8 0.320281 1 C py Vector 7 Occ=2.000000D+00 E=-3.520183D-01 MO Center= -3.5D-02, -6.7D-03, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.408662 2 N pz 15 0.370224 2 N s 18 0.345838 2 N pz 3 -0.309612 1 C px 7 -0.241353 1 C px Vector 8 Occ=0.000000D+00 E=-3.680781D-02 MO Center= -1.8D-01, -2.2D-03, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.716207 1 C s 20 -0.632656 3 H s 16 0.476173 2 N px 7 -0.388398 1 C px 12 0.362622 2 N px 3 -0.295765 1 C px 19 -0.184975 3 H s 9 -0.171740 1 C pz 18 -0.155096 2 N pz Vector 9 Occ=0.000000D+00 E= 3.236281D-02 MO Center= -6.5D-02, -4.6D-03, -8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.681754 1 C py 17 -0.638445 2 N py 13 -0.399463 2 N py 4 0.388293 1 C py Vector 10 Occ=0.000000D+00 E= 1.649473D-01 MO Center= 1.7D-02, -9.3D-04, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.770936 3 H s 6 -1.472808 1 C s 9 0.677187 1 C pz 7 -0.652389 1 C px 18 -0.376723 2 N pz 5 0.300218 1 C pz 16 0.297706 2 N px 15 0.259352 2 N s 3 -0.212759 1 C px 14 -0.163513 2 N pz Vector 11 Occ=0.000000D+00 E= 3.480747D-01 MO Center= -1.6D-01, -2.0D-03, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.609519 2 N s 9 -2.295375 1 C pz 6 -1.762967 1 C s 20 -0.997201 3 H s 18 -0.963189 2 N pz 7 -0.878852 1 C px 16 -0.597496 2 N px Vector 12 Occ=0.000000D+00 E= 6.956575D-01 MO Center= -3.1D-01, 2.6D-04, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067348 1 C py 4 1.050622 1 C py Vector 13 Occ=0.000000D+00 E= 7.237877D-01 MO Center= -5.9D-01, 3.1D-03, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.023423 1 C px 7 -0.955572 1 C px 9 0.817326 1 C pz 20 0.547616 3 H s 15 -0.436011 2 N s 16 0.260622 2 N px 6 0.254998 1 C s 18 0.229150 2 N pz 5 -0.180615 1 C pz 2 -0.164406 1 C s Vector 14 Occ=0.000000D+00 E= 8.150732D-01 MO Center= -2.6D-01, 6.0D-04, -8.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.238350 1 C pz 19 0.931070 3 H s 6 -0.609132 1 C s 5 -0.583285 1 C pz 18 -0.254896 2 N pz 14 -0.250616 2 N pz 15 -0.224253 2 N s 3 -0.221811 1 C px 12 0.217653 2 N px Vector 15 Occ=0.000000D+00 E= 9.327345D-01 MO Center= 8.2D-02, -5.5D-03, -3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.240837 1 C s 18 1.131853 2 N pz 20 -1.041561 3 H s 5 0.913943 1 C pz 15 -0.822752 2 N s 19 0.738149 3 H s 16 0.432998 2 N px 2 0.303314 1 C s 9 -0.291887 1 C pz 7 0.233532 1 C px Vector 16 Occ=0.000000D+00 E= 1.133722D+00 MO Center= 2.5D-01, -1.1D-02, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.197181 2 N py 13 -1.042682 2 N py 8 -0.470901 1 C py Vector 17 Occ=0.000000D+00 E= 1.150931D+00 MO Center= 4.0D-01, -1.3D-02, 4.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.031811 2 N px 12 0.947886 2 N px 6 -0.625948 1 C s 9 -0.558679 1 C pz 14 0.443286 2 N pz 2 0.353460 1 C s 5 0.330013 1 C pz 18 -0.320648 2 N pz 15 0.276529 2 N s center of mass -------------- x = -0.00222500 y = -0.01070036 z = -0.03231192 moments of inertia (a.u.) ------------------ 33.186349859536 0.126415561551 -12.387300072167 0.126415561551 39.512229985569 0.280659220003 -12.387300072167 0.280659220003 6.331177468493 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.064564 -0.016912 -0.016912 -0.030739 1 0 1 0 0.004447 0.074436 0.074436 -0.144425 1 0 0 1 -0.976272 0.462464 0.462464 -1.901201 2 2 0 0 -8.641784 -5.902899 -5.902899 3.164014 2 1 1 0 0.004820 0.033846 0.033846 -0.062872 2 1 0 1 -0.560332 -3.377125 -3.377125 6.193918 2 0 2 0 -8.481611 -4.242240 -4.242240 0.002870 2 0 1 1 0.012963 0.074380 0.074380 -0.135797 2 0 0 2 -7.204415 -14.062637 -14.062637 20.920859 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.535229 -0.000472 -0.962935 -0.031710 0.000198 0.055031 2 N 0.454374 -0.020244 0.975161 0.002670 0.000155 -0.050764 3 H 0.000016 0.000114 -2.949715 0.029040 -0.000353 -0.004267 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885251 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 184.9 Time prior to 1st pass: 184.9 #quartets = 3.071D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8614776531 -1.17D+02 9.63D-03 3.47D-02 185.5 d= 0,ls=0.0,diis 2 -92.8682261877 -6.75D-03 1.66D-03 8.64D-04 185.5 d= 0,ls=0.0,diis 3 -92.8683110020 -8.48D-05 9.05D-04 5.17D-04 185.6 d= 0,ls=0.0,diis 4 -92.8683309184 -1.99D-05 4.40D-04 3.64D-04 185.6 d= 0,ls=0.0,diis 5 -92.8683701309 -3.92D-05 7.89D-05 6.53D-06 185.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8683709801 -8.49D-07 9.55D-06 3.02D-08 185.7 d= 0,ls=0.0,diis 7 -92.8683709873 -7.19D-09 1.30D-06 1.97D-10 185.7 Total DFT energy = -92.868370987253 One electron energy = -172.233630153114 Coulomb energy = 67.920837032758 Exchange-Corr. energy = -12.549115582884 Nuclear repulsion energy = 23.993537715987 Numeric. integr. density = 13.999999446401 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428189D+01 MO Center= 2.9D-01, -1.3D-02, 4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984753 2 N s Vector 2 Occ=2.000000D+00 E=-1.017750D+01 MO Center= -3.8D-01, -1.9D-04, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984628 1 C s Vector 3 Occ=2.000000D+00 E=-9.606111D-01 MO Center= 3.5D-02, -7.8D-03, 3.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529963 2 N s 11 0.194236 2 N s 10 -0.192382 2 N s 2 0.177596 1 C s 14 -0.164689 2 N pz 5 0.161446 1 C pz 1 -0.156448 1 C s 6 0.156350 1 C s Vector 4 Occ=2.000000D+00 E=-5.653798D-01 MO Center= -1.7D-01, -5.0D-04, -9.8D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.427647 1 C s 15 -0.327344 2 N s 5 -0.304103 1 C pz 19 0.274621 3 H s 20 0.178685 3 H s 9 -0.158754 1 C pz Vector 5 Occ=2.000000D+00 E=-3.877872D-01 MO Center= 1.8D-01, -1.1D-02, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.446021 2 N s 12 0.356562 2 N px 16 0.313189 2 N px 6 -0.269098 1 C s 5 -0.198002 1 C pz 7 0.193632 1 C px 3 0.166697 1 C px Vector 6 Occ=2.000000D+00 E=-3.705948D-01 MO Center= -1.1D-02, -7.2D-03, 1.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.386877 2 N py 4 0.355735 1 C py 17 0.347140 2 N py 8 0.313051 1 C py Vector 7 Occ=2.000000D+00 E=-3.477059D-01 MO Center= -4.3D-02, -8.0D-03, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.418929 2 N pz 18 0.359002 2 N pz 15 0.353576 2 N s 3 -0.325550 1 C px 7 -0.236394 1 C px 6 0.157494 1 C s Vector 8 Occ=0.000000D+00 E=-5.915738D-02 MO Center= -1.6D-01, -3.2D-03, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.707341 1 C s 20 -0.623331 3 H s 16 0.431147 2 N px 12 0.340951 2 N px 7 -0.313879 1 C px 3 -0.267588 1 C px 18 -0.219736 2 N pz 19 -0.205874 3 H s 14 -0.155354 2 N pz Vector 9 Occ=0.000000D+00 E= 3.453538D-02 MO Center= -1.1D-01, -5.4D-03, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.686618 1 C py 17 -0.635820 2 N py 13 -0.397162 2 N py 4 0.391720 1 C py Vector 10 Occ=0.000000D+00 E= 1.638703D-01 MO Center= -1.6D-02, -1.2D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.723162 3 H s 6 -1.234450 1 C s 9 0.832096 1 C pz 7 -0.645678 1 C px 18 -0.376278 2 N pz 5 0.338102 1 C pz 16 0.305183 2 N px 3 -0.221228 1 C px 14 -0.155096 2 N pz Vector 11 Occ=0.000000D+00 E= 3.443928D-01 MO Center= -3.8D-01, -1.7D-04, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.545188 2 N s 6 -2.043789 1 C s 9 -1.907399 1 C pz 7 -1.195970 1 C px 18 -0.860938 2 N pz 16 -0.693861 2 N px 20 -0.389925 3 H s Vector 12 Occ=0.000000D+00 E= 6.963169D-01 MO Center= -4.1D-01, 4.3D-04, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065614 1 C py 4 1.050128 1 C py Vector 13 Occ=0.000000D+00 E= 7.333449D-01 MO Center= -7.0D-01, 2.8D-03, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.981602 1 C px 7 -0.942987 1 C px 9 0.920536 1 C pz 20 0.544001 3 H s 15 -0.353539 2 N s 5 -0.306992 1 C pz 16 0.283710 2 N px 6 0.183276 1 C s 2 -0.173454 1 C s 18 0.161184 2 N pz Vector 14 Occ=0.000000D+00 E= 8.411598D-01 MO Center= -1.2D-01, -9.9D-04, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.058082 3 H s 6 -0.702037 1 C s 9 0.621875 1 C pz 5 -0.406076 1 C pz 20 -0.378676 3 H s 18 -0.339614 2 N pz 3 -0.313934 1 C px 16 -0.296048 2 N px 14 -0.240697 2 N pz 12 0.222638 2 N px Vector 15 Occ=0.000000D+00 E= 8.962315D-01 MO Center= 2.9D-02, -5.8D-03, -3.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.342846 1 C s 20 -1.102284 3 H s 5 0.972866 1 C pz 18 0.973039 2 N pz 15 -0.764529 2 N s 19 0.616281 3 H s 16 0.580715 2 N px 9 -0.552334 1 C pz 3 0.276497 1 C px 7 0.242490 1 C px Vector 16 Occ=0.000000D+00 E= 1.131591D+00 MO Center= 3.0D-01, -1.3D-02, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200068 2 N py 13 -1.042059 2 N py 8 -0.478158 1 C py Vector 17 Occ=0.000000D+00 E= 1.153428D+00 MO Center= 4.3D-01, -1.5D-02, 5.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.842113 2 N px 12 0.794371 2 N px 14 0.735833 2 N pz 18 -0.704661 2 N pz 9 -0.515885 1 C pz 6 -0.431828 1 C s 5 0.380360 1 C pz 15 0.294039 2 N s 3 0.192992 1 C px 20 -0.193704 3 H s center of mass -------------- x = -0.03021516 y = -0.01285671 z = -0.08827701 moments of inertia (a.u.) ------------------ 28.528215998756 0.197916403844 -14.330794908871 0.197916403844 38.949317158862 0.313236559620 -14.330794908871 0.313236559620 10.429000093206 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.061168 0.173796 0.173796 -0.408759 1 0 1 0 0.005063 0.089304 0.089304 -0.173544 1 0 0 1 -0.920794 0.867951 0.867951 -2.656696 2 2 0 0 -8.856346 -7.040364 -7.040364 5.224383 2 1 1 0 0.008413 0.051052 0.051052 -0.093691 2 1 0 1 -0.744654 -3.972444 -3.972444 7.200235 2 0 2 0 -8.530298 -4.267252 -4.267252 0.004206 2 0 1 1 0.015125 0.078271 0.078271 -0.141417 2 0 0 2 -7.071268 -12.876617 -12.876617 18.681967 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.715354 -0.000346 -0.923672 -0.026622 -0.000110 0.095150 2 N 0.554720 -0.024511 0.833544 -0.014604 0.000530 -0.074100 3 H 0.000325 0.000108 -2.949471 0.041225 -0.000420 -0.021050 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.868371 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 185.9 Time prior to 1st pass: 185.9 #quartets = 3.071D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8350213022 -1.17D+02 1.22D-02 5.40D-02 186.4 d= 0,ls=0.0,diis 2 -92.8452619558 -1.02D-02 2.33D-03 1.47D-03 186.4 d= 0,ls=0.0,diis 3 -92.8453896013 -1.28D-04 1.23D-03 9.63D-04 186.5 d= 0,ls=0.0,diis 4 -92.8454384715 -4.89D-05 5.83D-04 5.88D-04 186.5 d= 0,ls=0.0,diis 5 -92.8455014475 -6.30D-05 1.19D-04 1.37D-05 186.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8455032606 -1.81D-06 1.40D-05 7.23D-08 186.6 d= 0,ls=0.0,diis 7 -92.8455032764 -1.58D-08 1.96D-06 4.74D-10 186.6 Total DFT energy = -92.845503276405 One electron energy = -172.491688345159 Coulomb energy = 68.048713353339 Exchange-Corr. energy = -12.544834080094 Nuclear repulsion energy = 24.142305795510 Numeric. integr. density = 14.000000392660 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428218D+01 MO Center= 3.5D-01, -1.6D-02, 3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984790 2 N s Vector 2 Occ=2.000000D+00 E=-1.017695D+01 MO Center= -4.5D-01, -5.6D-04, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984652 1 C s Vector 3 Occ=2.000000D+00 E=-9.731900D-01 MO Center= 4.0D-02, -9.7D-03, -8.2D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.520176 2 N s 11 0.194449 2 N s 10 -0.192438 2 N s 2 0.178092 1 C s 3 0.164975 1 C px 1 -0.156799 1 C s Vector 4 Occ=2.000000D+00 E=-5.432750D-01 MO Center= -1.9D-01, -1.4D-03, -9.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.428604 1 C s 15 -0.372792 2 N s 5 -0.300196 1 C pz 19 0.262796 3 H s 20 0.194894 3 H s 9 -0.163315 1 C pz Vector 5 Occ=2.000000D+00 E=-3.939280D-01 MO Center= 2.0D-01, -1.3D-02, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458241 2 N s 12 0.359732 2 N px 16 0.314929 2 N px 6 -0.313175 1 C s 5 -0.195187 1 C pz 7 0.172267 1 C px Vector 6 Occ=2.000000D+00 E=-3.760953D-01 MO Center= -3.5D-03, -9.2D-03, -1.2D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391105 2 N py 4 0.353269 1 C py 17 0.351971 2 N py 8 0.303009 1 C py Vector 7 Occ=2.000000D+00 E=-3.438171D-01 MO Center= -5.3D-02, -9.7D-03, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.408437 2 N pz 18 0.360870 2 N pz 3 -0.343391 1 C px 15 0.319228 2 N s 6 0.250810 1 C s 7 -0.220955 1 C px Vector 8 Occ=0.000000D+00 E=-7.504092D-02 MO Center= -1.2D-01, -4.6D-03, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683623 1 C s 20 -0.639993 3 H s 16 0.374964 2 N px 12 0.302221 2 N px 18 -0.285115 2 N pz 7 -0.253625 1 C px 3 -0.234968 1 C px 19 -0.225118 3 H s 14 -0.218899 2 N pz Vector 9 Occ=0.000000D+00 E= 4.066972D-02 MO Center= -1.4D-01, -6.7D-03, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.697551 1 C py 17 -0.637995 2 N py 4 0.394515 1 C py 13 -0.394672 2 N py Vector 10 Occ=0.000000D+00 E= 1.474625D-01 MO Center= -6.9D-02, -2.1D-03, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.530678 3 H s 6 -0.939899 1 C s 9 0.925196 1 C pz 7 -0.561769 1 C px 18 -0.389775 2 N pz 5 0.371742 1 C pz 16 0.298173 2 N px 3 -0.213810 1 C px 14 -0.161001 2 N pz Vector 11 Occ=0.000000D+00 E= 3.484795D-01 MO Center= -5.5D-01, 1.4D-03, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.561004 2 N s 6 -2.306095 1 C s 7 -1.528344 1 C px 9 -1.527848 1 C pz 16 -0.786585 2 N px 18 -0.752491 2 N pz Vector 12 Occ=0.000000D+00 E= 6.963481D-01 MO Center= -4.9D-01, 1.4D-04, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.062254 1 C py 4 1.048869 1 C py Vector 13 Occ=0.000000D+00 E= 7.404248D-01 MO Center= -7.9D-01, 2.4D-03, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.963546 1 C pz 3 0.928749 1 C px 7 -0.911611 1 C px 20 0.597529 3 H s 5 -0.458192 1 C pz 16 0.273075 2 N px 15 -0.233257 2 N s 2 -0.189967 1 C s Vector 14 Occ=0.000000D+00 E= 8.579347D-01 MO Center= 8.6D-02, -2.4D-03, -1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.191856 3 H s 19 1.170959 3 H s 6 0.525760 1 C s 5 0.443285 1 C pz 18 0.312877 2 N pz 15 -0.220589 2 N s 16 0.216393 2 N px 9 -0.214606 1 C pz 14 -0.175822 2 N pz 12 0.156620 2 N px Vector 15 Occ=0.000000D+00 E= 8.848114D-01 MO Center= -3.7D-02, -8.0D-03, -1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.608226 1 C s 15 -1.008296 2 N s 18 0.915951 2 N pz 16 0.892566 2 N px 5 0.868656 1 C pz 9 -0.590164 1 C pz 3 0.513713 1 C px 19 -0.431600 3 H s 7 0.369844 1 C px 20 -0.283894 3 H s Vector 16 Occ=0.000000D+00 E= 1.130619D+00 MO Center= 3.6D-01, -1.6D-02, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.207103 2 N py 13 -1.041424 2 N py 8 -0.493797 1 C py Vector 17 Occ=0.000000D+00 E= 1.138713D+00 MO Center= 2.1D-01, -1.5D-02, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.204625 2 N pz 14 -0.960007 2 N pz 2 0.471987 1 C s 7 0.440603 1 C px 20 0.303121 3 H s 19 -0.282045 3 H s 15 -0.223485 2 N s 12 0.169143 2 N px 3 -0.163324 1 C px center of mass -------------- x = -0.03370135 y = -0.01622634 z = -0.13945064 moments of inertia (a.u.) ------------------ 23.048437951048 0.287466862973 -14.737721328068 0.287466862973 37.944913980258 0.334699439617 -14.737721328068 0.334699439617 14.908166694374 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.058007 0.198958 0.198958 -0.455924 1 0 1 0 0.005921 0.112498 0.112498 -0.219076 1 0 0 1 -0.864416 1.241586 1.241586 -3.347588 2 2 0 0 -9.164226 -8.315023 -8.315023 7.465820 2 1 1 0 0.014352 0.075335 0.075335 -0.136317 2 1 0 1 -0.905801 -4.168358 -4.168358 7.430914 2 0 2 0 -8.572136 -4.289306 -4.289306 0.006477 2 0 1 1 0.017103 0.076963 0.076963 -0.136822 2 0 0 2 -6.862529 -11.480788 -11.480788 16.099047 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.852772 -0.001049 -0.844839 0.008150 -0.000973 0.145103 2 N 0.665743 -0.030403 0.667281 -0.059066 0.001442 -0.109229 3 H 0.000503 0.000044 -2.949521 0.050917 -0.000469 -0.035874 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.845503 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 186.8 Time prior to 1st pass: 186.8 #quartets = 3.078D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8052989125 -1.17D+02 1.48D-02 7.54D-02 187.1 d= 0,ls=0.0,diis 2 -92.8193972343 -1.41D-02 3.35D-03 2.53D-03 187.1 d= 0,ls=0.0,diis 3 -92.8194865249 -8.93D-05 1.88D-03 2.62D-03 187.1 d= 0,ls=0.0,diis 4 -92.8196563759 -1.70D-04 8.68D-04 1.20D-03 187.2 d= 0,ls=0.0,diis 5 -92.8197874443 -1.31D-04 1.65D-04 1.87D-05 187.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8197901763 -2.73D-06 2.11D-05 1.59D-07 187.3 d= 0,ls=0.0,diis 7 -92.8197902112 -3.50D-08 3.17D-06 1.27D-09 187.3 Total DFT energy = -92.819790211225 One electron energy = -172.592600527940 Coulomb energy = 68.091342335346 Exchange-Corr. energy = -12.536010527456 Nuclear repulsion energy = 24.217478508825 Numeric. integr. density = 13.999999233884 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428453D+01 MO Center= 4.0D-01, -1.9D-02, 2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984821 2 N s Vector 2 Occ=2.000000D+00 E=-1.017742D+01 MO Center= -5.1D-01, -1.1D-03, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984663 1 C s Vector 3 Occ=2.000000D+00 E=-9.852923D-01 MO Center= 4.3D-02, -1.2D-02, -4.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.517794 2 N s 11 0.193990 2 N s 10 -0.192742 2 N s 3 0.190310 1 C px 2 0.177565 1 C s 12 -0.160980 2 N px 1 -0.156334 1 C s Vector 4 Occ=2.000000D+00 E=-5.223782D-01 MO Center= -1.8D-01, -2.9D-03, -8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.409434 1 C s 15 -0.402825 2 N s 5 -0.295580 1 C pz 19 0.250214 3 H s 20 0.214860 3 H s 9 -0.171032 1 C pz Vector 5 Occ=2.000000D+00 E=-4.008575D-01 MO Center= 2.4D-01, -1.6D-02, 9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.495567 2 N s 6 -0.360737 1 C s 12 0.357503 2 N px 16 0.306133 2 N px 5 -0.187307 1 C pz Vector 6 Occ=2.000000D+00 E=-3.811863D-01 MO Center= 7.9D-03, -1.1D-02, -1.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.395629 2 N py 17 0.358368 2 N py 4 0.349893 1 C py 8 0.292728 1 C py Vector 7 Occ=2.000000D+00 E=-3.390944D-01 MO Center= -1.2D-01, -1.0D-02, 8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -0.374700 2 N pz 3 0.364813 1 C px 6 -0.361499 1 C s 18 -0.347123 2 N pz 15 -0.251236 2 N s 7 0.204847 1 C px 12 -0.151546 2 N px Vector 8 Occ=0.000000D+00 E=-8.829389D-02 MO Center= -7.3D-02, -5.9D-03, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.672515 3 H s 6 0.638217 1 C s 18 -0.342291 2 N pz 16 0.306792 2 N px 14 -0.272531 2 N pz 12 0.250810 2 N px 19 -0.244172 3 H s 7 -0.201193 1 C px 3 -0.198749 1 C px Vector 9 Occ=0.000000D+00 E= 4.516780D-02 MO Center= -1.7D-01, -8.0D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.704650 1 C py 17 -0.636601 2 N py 4 0.399194 1 C py 13 -0.392009 2 N py Vector 10 Occ=0.000000D+00 E= 1.199984D-01 MO Center= -1.4D-01, -3.5D-03, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.261454 3 H s 9 0.935240 1 C pz 6 -0.674585 1 C s 7 -0.453184 1 C px 18 -0.420099 2 N pz 5 0.400674 1 C pz 16 0.255671 2 N px 3 -0.193868 1 C px 14 -0.183346 2 N pz Vector 11 Occ=0.000000D+00 E= 3.586338D-01 MO Center= -6.7D-01, 2.3D-03, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.591330 2 N s 6 2.467820 1 C s 7 1.815574 1 C px 9 1.171053 1 C pz 16 0.890412 2 N px 18 0.621704 2 N pz 20 -0.394924 3 H s Vector 12 Occ=0.000000D+00 E= 6.968537D-01 MO Center= -5.5D-01, -3.7D-04, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059360 1 C py 4 1.047228 1 C py Vector 13 Occ=0.000000D+00 E= 7.437534D-01 MO Center= -8.0D-01, 1.2D-03, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.047186 1 C pz 3 0.812370 1 C px 7 -0.812853 1 C px 20 0.768357 3 H s 5 -0.643022 1 C pz 16 0.232509 2 N px 2 -0.189385 1 C s 19 -0.180545 3 H s Vector 14 Occ=0.000000D+00 E= 8.456460D-01 MO Center= -1.5D-02, -3.5D-03, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.147750 3 H s 6 -1.038624 1 C s 19 -0.951364 3 H s 16 -0.559952 2 N px 5 -0.546759 1 C pz 3 -0.526499 1 C px 15 0.466967 2 N s 18 -0.411636 2 N pz 9 0.319468 1 C pz Vector 15 Occ=0.000000D+00 E= 8.957021D-01 MO Center= 9.1D-02, -9.5D-03, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.429941 1 C s 15 -1.156491 2 N s 16 1.005996 2 N px 19 -0.800176 3 H s 18 0.786496 2 N pz 5 0.644908 1 C pz 7 0.544008 1 C px 3 0.451942 1 C px 9 -0.384549 1 C pz 20 0.237482 3 H s Vector 16 Occ=0.000000D+00 E= 1.122073D+00 MO Center= 3.1D-01, -1.8D-02, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.174831 2 N pz 14 -0.968012 2 N pz 7 0.415385 1 C px 16 -0.329894 2 N px 12 0.321935 2 N px 2 0.277109 1 C s 9 -0.265559 1 C pz 15 -0.165220 2 N s 19 -0.165225 3 H s 20 0.164002 3 H s Vector 17 Occ=0.000000D+00 E= 1.128272D+00 MO Center= 4.1D-01, -1.9D-02, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.212528 2 N py 13 -1.040435 2 N py 8 -0.507564 1 C py center of mass -------------- x = -0.03740320 y = -0.01977643 z = -0.18170517 moments of inertia (a.u.) ------------------ 17.830864933219 0.382493138896 -13.685552614472 0.382493138896 37.239745370142 0.329701329293 -13.685552614472 0.329701329293 19.424833657984 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.041532 0.232234 0.232234 -0.506000 1 0 1 0 0.006564 0.136794 0.136794 -0.267025 1 0 0 1 -0.811143 1.553430 1.553430 -3.918002 2 2 0 0 -9.563006 -9.644720 -9.644720 9.726434 2 1 1 0 0.021621 0.101418 0.101418 -0.181214 2 1 0 1 -0.979305 -3.956181 -3.956181 6.933056 2 0 2 0 -8.632467 -4.320867 -4.320867 0.009268 2 0 1 1 0.016897 0.066607 0.066607 -0.116318 2 0 0 2 -6.606316 -10.139587 -10.139587 13.672858 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.972306 -0.002117 -0.737687 0.055201 -0.002019 0.165571 2 N 0.761029 -0.036335 0.493953 -0.108820 0.002465 -0.120384 3 H 0.000636 0.000018 -2.949549 0.053619 -0.000446 -0.045187 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.819790 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 187.5 Time prior to 1st pass: 187.5 #quartets = 3.079D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7760755952 -1.17D+02 1.71D-02 9.45D-02 187.6 d= 0,ls=0.0,diis 2 -92.7938096308 -1.77D-02 4.43D-03 3.96D-03 187.6 d= 0,ls=0.0,diis 3 -92.7937578401 5.18D-05 2.54D-03 5.55D-03 187.7 d= 0,ls=0.0,diis 4 -92.7942184644 -4.61D-04 1.11D-03 1.61D-03 187.7 d= 0,ls=0.0,diis 5 -92.7943966776 -1.78D-04 2.31D-04 2.86D-05 187.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7944012902 -4.61D-06 3.16D-05 3.11D-07 187.8 d= 0,ls=0.0,diis 7 -92.7944013623 -7.21D-08 4.69D-06 2.78D-09 187.8 Total DFT energy = -92.794401362251 One electron energy = -172.554484477335 Coulomb energy = 68.060487723797 Exchange-Corr. energy = -12.524586845937 Nuclear repulsion energy = 24.224182237224 Numeric. integr. density = 14.000000070758 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428830D+01 MO Center= 4.4D-01, -2.2D-02, 1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984814 2 N s Vector 2 Occ=2.000000D+00 E=-1.017833D+01 MO Center= -5.7D-01, -1.8D-03, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.962824D-01 MO Center= 3.8D-02, -1.3D-02, -7.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.521694 2 N s 3 0.209208 1 C px 10 -0.193325 2 N s 11 0.193215 2 N s 12 -0.179660 2 N px 2 0.176171 1 C s 1 -0.155194 1 C s Vector 4 Occ=2.000000D+00 E=-5.033548D-01 MO Center= -1.6D-01, -4.9D-03, -7.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.400487 2 N s 6 -0.360897 1 C s 5 0.291170 1 C pz 19 -0.238275 3 H s 20 -0.238942 3 H s 9 0.180490 1 C pz 14 0.179582 2 N pz Vector 5 Occ=2.000000D+00 E=-4.090605D-01 MO Center= 2.9D-01, -1.8D-02, 4.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.549905 2 N s 6 -0.408412 1 C s 12 0.352663 2 N px 16 0.288818 2 N px 5 -0.164056 1 C pz 2 -0.155864 1 C s Vector 6 Occ=2.000000D+00 E=-3.856183D-01 MO Center= 1.5D-02, -1.3D-02, -3.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.400331 2 N py 17 0.366002 2 N py 4 0.345716 1 C py 8 0.282397 1 C py Vector 7 Occ=2.000000D+00 E=-3.332794D-01 MO Center= -2.4D-01, -9.5D-03, -1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477184 1 C s 3 -0.383725 1 C px 14 0.321506 2 N pz 18 0.314430 2 N pz 12 0.210553 2 N px 7 -0.187574 1 C px 16 0.180765 2 N px 15 0.164317 2 N s Vector 8 Occ=0.000000D+00 E=-9.961808D-02 MO Center= -2.3D-02, -6.5D-03, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.723642 3 H s 6 -0.573635 1 C s 18 0.378877 2 N pz 14 0.306874 2 N pz 19 0.264773 3 H s 16 -0.230291 2 N px 12 -0.191403 2 N px 3 0.158796 1 C px 7 0.152685 1 C px Vector 9 Occ=0.000000D+00 E= 4.832747D-02 MO Center= -2.0D-01, -9.0D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.708297 1 C py 17 -0.632254 2 N py 4 0.405470 1 C py 13 -0.389024 2 N py Vector 10 Occ=0.000000D+00 E= 8.806576D-02 MO Center= -2.3D-01, -5.2D-03, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.957880 3 H s 9 0.895858 1 C pz 18 -0.463381 2 N pz 6 -0.453675 1 C s 5 0.426165 1 C pz 7 -0.349576 1 C px 14 -0.221918 2 N pz 16 0.186767 2 N px 3 -0.164088 1 C px Vector 11 Occ=0.000000D+00 E= 3.724093D-01 MO Center= -7.5D-01, 2.3D-03, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.620498 2 N s 6 2.539676 1 C s 7 2.039245 1 C px 16 0.992877 2 N px 9 0.840201 1 C pz 20 -0.535620 3 H s 18 0.456552 2 N pz Vector 12 Occ=0.000000D+00 E= 6.980945D-01 MO Center= -6.1D-01, -1.0D-03, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057078 1 C py 4 1.045267 1 C py Vector 13 Occ=0.000000D+00 E= 7.382887D-01 MO Center= -6.8D-01, -8.5D-04, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.106032 1 C pz 20 0.954294 3 H s 5 -0.775806 1 C pz 3 0.621268 1 C px 7 -0.616290 1 C px 19 -0.393068 3 H s 16 0.198304 2 N px Vector 14 Occ=0.000000D+00 E= 8.494771D-01 MO Center= -1.9D-01, -3.6D-03, -7.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.231560 1 C s 20 -0.957621 3 H s 19 0.796547 3 H s 3 0.791677 1 C px 16 0.762896 2 N px 15 -0.584055 2 N s 5 0.379719 1 C pz 18 0.319613 2 N pz 7 -0.234958 1 C px 9 -0.177043 1 C pz Vector 15 Occ=0.000000D+00 E= 8.832531D-01 MO Center= 6.0D-02, -9.2D-03, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.264016 1 C s 15 -1.232902 2 N s 16 1.043892 2 N px 19 -0.879215 3 H s 18 0.697640 2 N pz 7 0.669752 1 C px 5 0.610755 1 C pz 20 0.432093 3 H s 9 -0.420038 1 C pz 3 0.369866 1 C px Vector 16 Occ=0.000000D+00 E= 1.109966D+00 MO Center= 4.3D-01, -2.2D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.083857 2 N pz 14 -0.947591 2 N pz 16 -0.544697 2 N px 12 0.435410 2 N px 9 -0.421416 1 C pz 7 0.277846 1 C px Vector 17 Occ=0.000000D+00 E= 1.124856D+00 MO Center= 4.4D-01, -2.2D-02, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.216366 2 N py 13 -1.039211 2 N py 8 -0.519333 1 C py center of mass -------------- x = -0.05384092 y = -0.02266512 z = -0.20580115 moments of inertia (a.u.) ------------------ 13.383412222508 0.460369007464 -11.197550433334 0.460369007464 36.847054149731 0.288397722934 -11.197550433334 0.288397722934 23.482878026158 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010302 0.358857 0.358857 -0.728016 1 0 1 0 0.006796 0.156422 0.156422 -0.306048 1 0 0 1 -0.775053 1.734040 1.734040 -4.243134 2 2 0 0 -10.012276 -10.893508 -10.893508 11.774739 2 1 1 0 0.028493 0.121073 0.121073 -0.213652 2 1 0 1 -0.923493 -3.335172 -3.335172 5.746850 2 0 2 0 -8.704492 -4.358118 -4.358118 0.011744 2 0 1 1 0.013513 0.047335 0.047335 -0.081157 2 0 0 2 -6.320403 -8.947403 -8.947403 11.574403 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.082240 -0.003356 -0.595961 0.108487 -0.003028 0.156819 2 N 0.823519 -0.040842 0.326015 -0.156292 0.003331 -0.105463 3 H 0.000793 -0.000017 -2.949473 0.047805 -0.000303 -0.051356 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.794401 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 188.0 Time prior to 1st pass: 188.0 #quartets = 3.078D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7549485799 -1.17D+02 1.88D-02 1.08D-01 188.5 d= 0,ls=0.0,diis 2 -92.7756311999 -2.07D-02 5.33D-03 5.72D-03 188.5 d= 0,ls=0.0,diis 3 -92.7753954166 2.36D-04 3.06D-03 9.07D-03 188.5 d= 0,ls=0.0,diis 4 -92.7762663442 -8.71D-04 1.28D-03 1.72D-03 188.6 d= 0,ls=0.0,diis 5 -92.7764582264 -1.92D-04 3.03D-04 4.07D-05 188.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7764653388 -7.11D-06 4.27D-05 4.76D-07 188.6 d= 0,ls=0.0,diis 7 -92.7764654572 -1.18D-07 6.41D-06 5.04D-09 188.7 Total DFT energy = -92.776465457157 One electron energy = -172.275694570547 Coulomb energy = 67.905074639350 Exchange-Corr. energy = -12.509793061982 Nuclear repulsion energy = 24.103947536022 Numeric. integr. density = 13.999999923820 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429414D+01 MO Center= 4.6D-01, -2.3D-02, 8.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984773 2 N s Vector 2 Occ=2.000000D+00 E=-1.017993D+01 MO Center= -6.2D-01, -2.5D-03, -2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984625 1 C s Vector 3 Occ=2.000000D+00 E=-1.003646D+00 MO Center= 3.0D-02, -1.4D-02, -9.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530005 2 N s 3 0.219743 1 C px 10 -0.193835 2 N s 11 0.192245 2 N s 12 -0.192391 2 N px 2 0.173797 1 C s 1 -0.152974 1 C s Vector 4 Occ=2.000000D+00 E=-4.882833D-01 MO Center= -1.2D-01, -7.1D-03, -6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.350893 2 N s 5 0.286316 1 C pz 6 -0.277841 1 C s 20 -0.264924 3 H s 14 0.229836 2 N pz 19 -0.230223 3 H s 18 0.191116 2 N pz 9 0.187656 1 C pz Vector 5 Occ=2.000000D+00 E=-4.191802D-01 MO Center= 3.5D-01, -2.0D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612469 2 N s 6 -0.454485 1 C s 12 0.345042 2 N px 16 0.266180 2 N px 2 -0.166944 1 C s Vector 6 Occ=2.000000D+00 E=-3.879978D-01 MO Center= 2.1D-02, -1.5D-02, -4.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.404854 2 N py 17 0.375413 2 N py 4 0.339998 1 C py 8 0.273483 1 C py Vector 7 Occ=2.000000D+00 E=-3.263718D-01 MO Center= -4.0D-01, -7.9D-03, -5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.580697 1 C s 3 -0.395643 1 C px 18 0.262054 2 N pz 12 0.253980 2 N px 14 0.253413 2 N pz 16 0.234237 2 N px 7 -0.173436 1 C px Vector 8 Occ=0.000000D+00 E=-1.078582D-01 MO Center= 1.7D-02, -6.3D-03, -9.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.778747 3 H s 6 -0.488154 1 C s 18 0.393700 2 N pz 14 0.319845 2 N pz 19 0.284045 3 H s 16 -0.156923 2 N px Vector 9 Occ=0.000000D+00 E= 4.799655D-02 MO Center= -2.4D-01, -9.8D-03, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.705465 1 C py 17 -0.622422 2 N py 4 0.413578 1 C py 13 -0.385544 2 N py Vector 10 Occ=0.000000D+00 E= 5.808945D-02 MO Center= -3.0D-01, -7.2D-03, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.842707 1 C pz 20 0.660586 3 H s 18 -0.505613 2 N pz 5 0.444046 1 C pz 6 -0.286776 1 C s 14 -0.267302 2 N pz 7 -0.251238 1 C px Vector 11 Occ=0.000000D+00 E= 3.861812D-01 MO Center= -8.0D-01, 1.4D-03, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.612768 2 N s 6 2.529238 1 C s 7 2.182414 1 C px 16 1.077655 2 N px 20 -0.562193 3 H s 9 0.518964 1 C pz 18 0.264049 2 N pz Vector 12 Occ=0.000000D+00 E= 7.005816D-01 MO Center= -6.6D-01, -1.7D-03, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056529 1 C py 4 1.043495 1 C py Vector 13 Occ=0.000000D+00 E= 7.283457D-01 MO Center= -5.4D-01, -2.8D-03, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.086684 1 C pz 20 1.043656 3 H s 5 -0.804982 1 C pz 19 -0.534326 3 H s 3 0.470881 1 C px 7 -0.412524 1 C px 16 0.239955 2 N px 15 -0.198377 2 N s Vector 14 Occ=0.000000D+00 E= 8.477217D-01 MO Center= -6.3D-02, -1.1D-02, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.467158 1 C s 15 -1.313295 2 N s 16 1.231124 2 N px 5 0.688212 1 C pz 3 0.670505 1 C px 18 0.580599 2 N pz 9 -0.567267 1 C pz 19 -0.527664 3 H s 7 0.484012 1 C px 20 0.151850 3 H s Vector 15 Occ=0.000000D+00 E= 8.689803D-01 MO Center= -3.8D-01, 3.2D-04, -9.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.980141 3 H s 20 -0.966902 3 H s 6 0.810721 1 C s 3 0.719566 1 C px 7 -0.468881 1 C px 16 0.436343 2 N px 2 -0.261512 1 C s Vector 16 Occ=0.000000D+00 E= 1.100377D+00 MO Center= 4.6D-01, -2.2D-02, 1.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.965463 2 N pz 14 0.878653 2 N pz 16 0.704544 2 N px 12 -0.478447 2 N px 2 0.448700 1 C s 9 0.449755 1 C pz 6 -0.152608 1 C s Vector 17 Occ=0.000000D+00 E= 1.119664D+00 MO Center= 4.5D-01, -2.3D-02, 8.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.216280 2 N py 13 -1.037871 2 N py 8 -0.524330 1 C py center of mass -------------- x = -0.07704336 y = -0.02481512 z = -0.22131432 moments of inertia (a.u.) ------------------ 10.081493589370 0.512812103000 -7.603941003884 0.512812103000 36.945390243203 0.220581097868 -7.603941003884 0.220581097868 26.884906359635 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.027677 0.534524 0.534524 -1.041372 1 0 1 0 0.006808 0.170963 0.170963 -0.335117 1 0 0 1 -0.761920 1.845204 1.845204 -4.452329 2 2 0 0 -10.463950 -11.990089 -11.990089 13.516227 2 1 1 0 0.033618 0.132073 0.132073 -0.230528 2 1 0 1 -0.716645 -2.373672 -2.373672 4.030699 2 0 2 0 -8.782770 -4.398168 -4.398168 0.013566 2 0 1 1 0.007086 0.021531 0.021531 -0.035976 2 0 0 2 -6.039995 -8.026126 -8.026126 10.012257 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.178126 -0.004733 -0.435444 0.144500 -0.003482 0.116874 2 N 0.860924 -0.043804 0.158526 -0.178162 0.003504 -0.061222 3 H 0.000916 -0.000090 -2.949352 0.033662 -0.000021 -0.055652 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.776465 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 188.9 Time prior to 1st pass: 188.9 #quartets = 3.078D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7444444152 -1.17D+02 1.97D-02 1.14D-01 189.1 d= 0,ls=0.0,diis 2 -92.7667096234 -2.23D-02 5.60D-03 6.84D-03 189.1 d= 0,ls=0.0,diis 3 -92.7664523461 2.57D-04 3.16D-03 1.03D-02 189.2 d= 0,ls=0.0,diis 4 -92.7675438106 -1.09D-03 1.28D-03 1.47D-03 189.2 d= 0,ls=0.0,diis 5 -92.7677041784 -1.60D-04 3.41D-04 4.81D-05 189.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.7677127432 -8.56D-06 4.82D-05 5.27D-07 189.3 d= 0,ls=0.0,diis 7 -92.7677128819 -1.39D-07 8.04D-06 6.93D-09 189.3 Total DFT energy = -92.767712881870 One electron energy = -172.039698059623 Coulomb energy = 67.776213433585 Exchange-Corr. energy = -12.501407948479 Nuclear repulsion energy = 23.997179692648 Numeric. integr. density = 13.999999826631 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429886D+01 MO Center= 4.6D-01, -2.4D-02, -7.1D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984738 2 N s Vector 2 Occ=2.000000D+00 E=-1.018054D+01 MO Center= -6.6D-01, -3.4D-03, -1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984589 1 C s Vector 3 Occ=2.000000D+00 E=-1.008561D+00 MO Center= 1.6D-02, -1.6D-02, -1.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.539811 2 N s 3 0.223053 1 C px 12 -0.199656 2 N px 10 -0.194504 2 N s 11 0.191284 2 N s 2 0.171294 1 C s 1 -0.150673 1 C s Vector 4 Occ=2.000000D+00 E=-4.793767D-01 MO Center= -5.2D-02, -9.5D-03, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.293820 3 H s 14 0.279201 2 N pz 5 0.276716 1 C pz 18 0.250165 2 N pz 19 -0.228167 3 H s 15 0.201639 2 N s 9 0.183747 1 C pz Vector 5 Occ=2.000000D+00 E=-4.284233D-01 MO Center= 3.6D-01, -2.2D-02, -7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.683442 2 N s 6 -0.499011 1 C s 12 0.330814 2 N px 16 0.241777 2 N px 2 -0.175315 1 C s Vector 6 Occ=2.000000D+00 E=-3.892604D-01 MO Center= 2.2D-02, -1.6D-02, -5.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.408636 2 N py 17 0.384431 2 N py 4 0.334441 1 C py 8 0.265661 1 C py Vector 7 Occ=2.000000D+00 E=-3.194590D-01 MO Center= -5.4D-01, -6.6D-03, -4.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.660288 1 C s 3 -0.398970 1 C px 12 0.282072 2 N px 16 0.273148 2 N px 18 0.193841 2 N pz 14 0.177014 2 N pz 7 -0.162682 1 C px Vector 8 Occ=0.000000D+00 E=-1.106103D-01 MO Center= 2.1D-02, -5.3D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.831183 3 H s 6 -0.390661 1 C s 18 0.381766 2 N pz 14 0.306438 2 N pz 19 0.298811 3 H s 15 -0.185255 2 N s 9 0.183964 1 C pz 5 0.152385 1 C pz Vector 9 Occ=0.000000D+00 E= 3.709218D-02 MO Center= -3.4D-01, -9.5D-03, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.790573 1 C pz 18 -0.550924 2 N pz 5 0.445575 1 C pz 20 0.366782 3 H s 14 -0.314261 2 N pz 6 -0.167155 1 C s 7 -0.155985 1 C px Vector 10 Occ=0.000000D+00 E= 4.727353D-02 MO Center= -2.8D-01, -1.1D-02, -9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.701849 1 C py 17 -0.612978 2 N py 4 0.421140 1 C py 13 -0.381680 2 N py Vector 11 Occ=0.000000D+00 E= 3.977893D-01 MO Center= -8.3D-01, -2.4D-04, -1.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.593174 2 N s 6 2.486530 1 C s 7 2.254475 1 C px 16 1.128911 2 N px 20 -0.517002 3 H s 9 0.202256 1 C pz 12 0.160567 2 N px Vector 12 Occ=0.000000D+00 E= 7.037011D-01 MO Center= -7.0D-01, -2.7D-03, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056315 1 C py 4 1.041897 1 C py Vector 13 Occ=0.000000D+00 E= 7.197131D-01 MO Center= -4.1D-01, -4.5D-03, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.086390 3 H s 9 1.002624 1 C pz 5 -0.771707 1 C pz 19 -0.632800 3 H s 3 0.398488 1 C px 16 0.345623 2 N px 15 -0.309746 2 N s 7 -0.260201 1 C px Vector 14 Occ=0.000000D+00 E= 8.093394D-01 MO Center= -2.8D-01, -6.2D-03, -5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.095976 2 N s 6 1.062221 1 C s 16 0.994383 2 N px 9 -0.749065 1 C pz 5 0.724457 1 C pz 19 -0.642777 3 H s 3 0.545265 1 C px 18 0.398192 2 N pz 7 0.394259 1 C px 20 0.343913 3 H s Vector 15 Occ=0.000000D+00 E= 8.887665D-01 MO Center= -4.1D-01, -2.4D-03, -6.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.163968 1 C s 20 -0.888974 3 H s 3 0.879593 1 C px 19 0.810225 3 H s 16 0.750140 2 N px 15 -0.438545 2 N s 7 -0.292530 1 C px 2 -0.251756 1 C s 18 -0.157184 2 N pz Vector 16 Occ=0.000000D+00 E= 1.095030D+00 MO Center= 3.5D-01, -2.1D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.854873 2 N pz 16 -0.783013 2 N px 14 -0.774349 2 N pz 2 -0.767968 1 C s 12 0.472514 2 N px 9 -0.373160 1 C pz 6 0.267190 1 C s 15 0.168902 2 N s Vector 17 Occ=0.000000D+00 E= 1.114755D+00 MO Center= 4.5D-01, -2.4D-02, -7.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.214975 2 N py 13 -1.036904 2 N py 8 -0.527228 1 C py center of mass -------------- x = -0.10712653 y = -0.02686297 z = -0.23411691 moments of inertia (a.u.) ------------------ 8.133997509129 0.541420530573 -3.122029301247 0.541420530573 37.134787690361 0.140686170789 -3.122029301247 0.140686170789 29.022743084223 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.056741 0.752176 0.752176 -1.447611 1 0 1 0 0.007233 0.184984 0.184984 -0.362735 1 0 0 1 -0.777079 1.923914 1.923914 -4.624908 2 2 0 0 -10.826184 -12.742953 -12.742953 14.659722 2 1 1 0 0.037024 0.134404 0.134404 -0.231784 2 1 0 1 -0.371436 -1.134840 -1.134840 1.898245 2 0 2 0 -8.837817 -4.426524 -4.426524 0.015231 2 0 1 1 -0.001504 -0.008063 -0.008063 0.014622 2 0 0 2 -5.788020 -7.452356 -7.452356 9.116692 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.252104 -0.006485 -0.263793 0.171041 -0.003684 0.064804 2 N 0.866284 -0.046258 -0.013275 -0.185427 0.003298 -0.004493 3 H 0.001029 -0.000020 -2.949227 0.014386 0.000386 -0.060312 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.767713 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 189.5 Time prior to 1st pass: 189.5 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7465074988 -1.17D+02 1.98D-02 1.13D-01 190.0 d= 0,ls=0.0,diis 2 -92.7688961276 -2.24D-02 5.44D-03 7.21D-03 190.0 d= 0,ls=0.0,diis 3 -92.7687329901 1.63D-04 3.04D-03 9.86D-03 190.0 d= 0,ls=0.0,diis 4 -92.7698184791 -1.09D-03 1.21D-03 1.25D-03 190.1 d= 0,ls=0.0,diis 5 -92.7699533842 -1.35D-04 3.22D-04 4.48D-05 190.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7699611559 -7.77D-06 4.49D-05 4.40D-07 190.1 d= 0,ls=0.0,diis 7 -92.7699612745 -1.19D-07 8.29D-06 6.75D-09 190.2 Total DFT energy = -92.769961274527 One electron energy = -171.845555121782 Coulomb energy = 67.676088923813 Exchange-Corr. energy = -12.498330355348 Nuclear repulsion energy = 23.897835278790 Numeric. integr. density = 14.000000255025 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430126D+01 MO Center= 4.5D-01, -2.6D-02, -9.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984729 2 N s Vector 2 Occ=2.000000D+00 E=-1.018078D+01 MO Center= -6.9D-01, -4.7D-03, -4.6D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984553 1 C s Vector 3 Occ=2.000000D+00 E=-1.009128D+00 MO Center= -1.1D-03, -1.7D-02, -1.4D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.550445 2 N s 3 0.219331 1 C px 12 -0.201052 2 N px 10 -0.195329 2 N s 11 0.190342 2 N s 2 0.168854 1 C s Vector 4 Occ=2.000000D+00 E=-4.816593D-01 MO Center= 6.6D-02, -1.3D-02, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.310980 2 N pz 20 -0.305819 3 H s 18 0.284158 2 N pz 5 0.229523 1 C pz 19 -0.223151 3 H s Vector 5 Occ=2.000000D+00 E=-4.304898D-01 MO Center= 2.8D-01, -2.2D-02, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.700340 2 N s 6 -0.492168 1 C s 12 0.304152 2 N px 16 0.224004 2 N px 2 -0.163546 1 C s 10 -0.154081 2 N s Vector 6 Occ=2.000000D+00 E=-3.885692D-01 MO Center= 1.7D-02, -1.8D-02, -7.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.411098 2 N py 17 0.392684 2 N py 4 0.329448 1 C py 8 0.259751 1 C py Vector 7 Occ=2.000000D+00 E=-3.136020D-01 MO Center= -6.4D-01, -6.4D-03, 2.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.711708 1 C s 3 -0.392412 1 C px 12 0.294804 2 N px 16 0.294797 2 N px 7 -0.154602 1 C px Vector 8 Occ=0.000000D+00 E=-1.071954D-01 MO Center= -2.7D-02, -4.1D-03, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.863890 3 H s 18 0.342575 2 N pz 19 0.304214 3 H s 6 -0.292345 1 C s 15 -0.274745 2 N s 14 0.266399 2 N pz 9 0.252414 1 C pz 5 0.216645 1 C pz Vector 9 Occ=0.000000D+00 E= 2.766614D-02 MO Center= -3.3D-01, -1.2D-02, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.734506 1 C pz 18 -0.596239 2 N pz 5 0.422764 1 C pz 14 -0.354788 2 N pz Vector 10 Occ=0.000000D+00 E= 4.593046D-02 MO Center= -3.1D-01, -1.2D-02, -6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.697408 1 C py 17 -0.604620 2 N py 4 0.427539 1 C py 13 -0.377452 2 N py Vector 11 Occ=0.000000D+00 E= 4.053699D-01 MO Center= -8.4D-01, -2.5D-03, 3.1D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.559507 2 N s 6 2.425710 1 C s 7 2.254228 1 C px 16 1.143385 2 N px 20 -0.433113 3 H s 12 0.163693 2 N px Vector 12 Occ=0.000000D+00 E= 7.073175D-01 MO Center= -7.3D-01, -4.0D-03, -4.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056844 1 C py 4 1.040765 1 C py Vector 13 Occ=0.000000D+00 E= 7.150596D-01 MO Center= -2.9D-01, -5.9D-03, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.112011 3 H s 9 0.877045 1 C pz 19 -0.711901 3 H s 5 -0.708275 1 C pz 16 0.455574 2 N px 15 -0.400677 2 N s 3 0.382908 1 C px 7 -0.185064 1 C px 6 0.154888 1 C s Vector 14 Occ=0.000000D+00 E= 7.767505D-01 MO Center= -4.9D-01, -4.0D-03, -4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.884837 1 C pz 15 0.833473 2 N s 5 -0.772418 1 C pz 6 -0.768380 1 C s 16 -0.770719 2 N px 19 0.573094 3 H s 3 -0.547313 1 C px 20 -0.324079 3 H s 18 -0.239637 2 N pz 14 0.155365 2 N pz Vector 15 Occ=0.000000D+00 E= 9.039943D-01 MO Center= -3.7D-01, -4.7D-03, -5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.235691 1 C s 3 0.901595 1 C px 20 -0.878965 3 H s 16 0.819948 2 N px 19 0.756192 3 H s 15 -0.514011 2 N s 18 -0.356530 2 N pz 2 -0.212275 1 C s 14 0.195539 2 N pz 7 -0.184568 1 C px Vector 16 Occ=0.000000D+00 E= 1.093549D+00 MO Center= 1.7D-01, -1.9D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.004884 1 C s 16 0.799440 2 N px 18 -0.761654 2 N pz 14 0.656325 2 N pz 12 -0.447163 2 N px 6 -0.383955 1 C s 9 0.242093 1 C pz 7 0.222291 1 C px 15 -0.211598 2 N s Vector 17 Occ=0.000000D+00 E= 1.110671D+00 MO Center= 4.4D-01, -2.6D-02, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.211856 2 N py 13 -1.036665 2 N py 8 -0.526326 1 C py center of mass -------------- x = -0.14090092 y = -0.02911091 z = -0.24474477 moments of inertia (a.u.) ------------------ 7.731892467784 0.543808308469 1.788558324758 0.543808308469 37.440798718911 0.056906878399 1.788558324758 0.056906878399 29.730917791853 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.064945 0.984348 0.984348 -1.903752 1 0 1 0 0.008356 0.200711 0.200711 -0.393066 1 0 0 1 -0.814161 1.976962 1.976962 -4.768085 2 2 0 0 -11.019633 -13.073312 -13.073312 15.126990 2 1 1 0 0.038040 0.127243 0.127243 -0.216445 2 1 0 1 0.060098 0.244897 0.244897 -0.429697 2 0 2 0 -8.863535 -4.440240 -4.440240 0.016944 2 0 1 1 -0.011107 -0.039408 -0.039408 0.067709 2 0 0 2 -5.618814 -7.301289 -7.301289 8.983765 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.300858 -0.008933 -0.086018 0.176501 -0.003478 0.010380 2 N 0.842920 -0.048500 -0.186134 -0.170868 0.002595 0.055525 3 H 0.000951 0.000032 -2.949042 -0.005633 0.000883 -0.065906 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.769961 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 190.4 Time prior to 1st pass: 190.4 #quartets = 3.073D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7617777472 -1.16D+02 1.93D-02 1.05D-01 190.6 d= 0,ls=0.0,diis 2 -92.7828613529 -2.11D-02 4.97D-03 6.82D-03 190.6 d= 0,ls=0.0,diis 3 -92.7827959967 6.54D-05 2.86D-03 8.76D-03 190.6 d= 0,ls=0.0,diis 4 -92.7837129510 -9.17D-04 1.17D-03 1.23D-03 190.7 d= 0,ls=0.0,diis 5 -92.7838494855 -1.37D-04 2.69D-04 3.42D-05 190.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7838552798 -5.79D-06 3.69D-05 3.11D-07 190.7 d= 0,ls=0.0,diis 7 -92.7838553609 -8.11D-08 7.31D-06 5.43D-09 190.8 Total DFT energy = -92.783855360883 One electron energy = -171.459839333094 Coulomb energy = 67.482841879977 Exchange-Corr. energy = -12.491542358447 Nuclear repulsion energy = 23.684684450680 Numeric. integr. density = 13.999998997903 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430252D+01 MO Center= 4.2D-01, -2.6D-02, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984740 2 N s Vector 2 Occ=2.000000D+00 E=-1.018301D+01 MO Center= -7.0D-01, -6.1D-03, 5.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984534 1 C s Vector 3 Occ=2.000000D+00 E=-1.001989D+00 MO Center= -1.8D-02, -1.7D-02, -1.7D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.562354 2 N s 3 0.207823 1 C px 10 -0.196169 2 N s 12 -0.195304 2 N px 11 0.189415 2 N s 2 0.166085 1 C s 16 -0.152803 2 N px Vector 4 Occ=2.000000D+00 E=-4.951840D-01 MO Center= 1.6D-01, -1.6D-02, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.319184 2 N pz 20 -0.289302 3 H s 18 0.282970 2 N pz 15 -0.226475 2 N s 6 0.217147 1 C s 19 -0.215885 3 H s 12 -0.156608 2 N px 5 0.151139 1 C pz Vector 5 Occ=2.000000D+00 E=-4.243290D-01 MO Center= 1.9D-01, -2.1D-02, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.637308 2 N s 6 -0.434046 1 C s 12 0.284154 2 N px 16 0.226630 2 N px Vector 6 Occ=2.000000D+00 E=-3.842632D-01 MO Center= 8.7D-03, -1.9D-02, -9.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.412151 2 N py 17 0.401459 2 N py 4 0.324032 1 C py 8 0.256954 1 C py Vector 7 Occ=2.000000D+00 E=-3.097578D-01 MO Center= -7.0D-01, -7.1D-03, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.734607 1 C s 3 -0.373671 1 C px 16 0.303901 2 N px 12 0.296421 2 N px 5 0.153526 1 C pz Vector 8 Occ=0.000000D+00 E=-9.869494D-02 MO Center= -1.2D-01, -3.4D-03, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.857759 3 H s 15 -0.360694 2 N s 9 0.326500 1 C pz 19 0.296886 3 H s 18 0.281262 2 N pz 5 0.275359 1 C pz 6 -0.208097 1 C s 14 0.205998 2 N pz Vector 9 Occ=0.000000D+00 E= 2.799690D-02 MO Center= -2.8D-01, -1.3D-02, -9.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.662182 1 C pz 18 -0.632367 2 N pz 14 -0.380893 2 N pz 5 0.374151 1 C pz 20 -0.240398 3 H s 16 -0.190666 2 N px 15 0.185364 2 N s Vector 10 Occ=0.000000D+00 E= 4.089248D-02 MO Center= -3.3D-01, -1.3D-02, -2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.688006 1 C py 17 -0.593248 2 N py 4 0.433703 1 C py 13 -0.372652 2 N py Vector 11 Occ=0.000000D+00 E= 4.071520D-01 MO Center= -8.1D-01, -4.9D-03, 1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.479159 2 N s 6 2.327153 1 C s 7 2.167285 1 C px 16 1.121980 2 N px 9 -0.426150 1 C pz 18 -0.346098 2 N pz 20 -0.338906 3 H s 12 0.162034 2 N px Vector 12 Occ=0.000000D+00 E= 7.115663D-01 MO Center= -7.4D-01, -5.3D-03, 6.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059566 1 C py 4 1.040597 1 C py Vector 13 Occ=0.000000D+00 E= 7.180342D-01 MO Center= -2.3D-01, -6.8D-03, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.094734 3 H s 9 0.783137 1 C pz 19 -0.749068 3 H s 5 -0.670235 1 C pz 16 0.498354 2 N px 15 -0.402770 2 N s 3 0.391010 1 C px 7 -0.192567 1 C px 6 0.184423 1 C s 12 -0.152241 2 N px Vector 14 Occ=0.000000D+00 E= 7.542229D-01 MO Center= -6.2D-01, -3.6D-03, -2.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.918043 1 C pz 5 -0.782014 1 C pz 3 -0.595112 1 C px 15 0.549427 2 N s 16 -0.547287 2 N px 6 -0.494102 1 C s 19 0.493034 3 H s 20 -0.286685 3 H s 14 0.152596 2 N pz Vector 15 Occ=0.000000D+00 E= 9.066417D-01 MO Center= -3.1D-01, -6.2D-03, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.147653 1 C s 20 -0.890431 3 H s 3 0.884958 1 C px 16 0.755769 2 N px 19 0.740168 3 H s 18 -0.536117 2 N pz 15 -0.476326 2 N s 14 0.247215 2 N pz 5 -0.230281 1 C pz Vector 16 Occ=0.000000D+00 E= 1.094825D+00 MO Center= -1.5D-02, -1.8D-02, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.168933 1 C s 16 0.769683 2 N px 18 -0.692257 2 N pz 14 0.548450 2 N pz 6 -0.505410 1 C s 12 -0.412859 2 N px 7 0.254952 1 C px 15 -0.205608 2 N s Vector 17 Occ=0.000000D+00 E= 1.106393D+00 MO Center= 4.2D-01, -2.6D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.203973 2 N py 13 -1.037260 2 N py 8 -0.515465 1 C py center of mass -------------- x = -0.17416205 y = -0.03065398 z = -0.25002243 moments of inertia (a.u.) ------------------ 8.955687598519 0.515961900009 6.709558034783 0.515961900009 38.244761922185 -0.024101041843 6.709558034783 -0.024101041843 29.309634503399 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.049971 1.201396 1.201396 -2.352822 1 0 1 0 0.009863 0.211888 0.211888 -0.413914 1 0 0 1 -0.856974 1.991049 1.991049 -4.839073 2 2 0 0 -11.012163 -13.035254 -13.035254 15.058345 2 1 1 0 0.035591 0.110705 0.110705 -0.185818 2 1 0 1 0.502994 1.635428 1.635428 -2.767861 2 0 2 0 -8.875917 -4.446872 -4.446872 0.017827 2 0 1 1 -0.019859 -0.067686 -0.067686 0.115513 2 0 0 2 -5.599007 -7.614986 -7.614986 9.630965 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.326993 -0.011418 0.097924 0.139323 -0.002480 -0.029847 2 N 0.801149 -0.049345 -0.353949 -0.117111 0.001119 0.101190 3 H 0.001097 0.000013 -2.948978 -0.022213 0.001361 -0.071343 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.14 | ---------------------------------------- | WALL | 0.00 | 0.17 | ---------------------------------------- string: finished bead 12 energy= -92.783855 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 191.1 Time prior to 1st pass: 191.1 #quartets = 3.072D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7850069842 -1.16D+02 1.81D-02 8.97D-02 191.3 d= 0,ls=0.0,diis 2 -92.8036030611 -1.86D-02 4.43D-03 6.09D-03 191.4 d= 0,ls=0.0,diis 3 -92.8035238265 7.92D-05 2.78D-03 8.27D-03 191.4 d= 0,ls=0.0,diis 4 -92.8042947697 -7.71D-04 1.18D-03 1.37D-03 191.5 d= 0,ls=0.0,diis 5 -92.8044531336 -1.58D-04 2.12D-04 2.21D-05 191.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8044569085 -3.77D-06 2.96D-05 1.99D-07 191.5 d= 0,ls=0.0,diis 7 -92.8044569588 -5.03D-08 6.08D-06 3.74D-09 191.6 Total DFT energy = -92.804456958793 One electron energy = -170.848202277021 Coulomb energy = 67.176042075134 Exchange-Corr. energy = -12.479320830956 Nuclear repulsion energy = 23.347024074050 Numeric. integr. density = 14.000000771003 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430344D+01 MO Center= 3.9D-01, -2.7D-02, -2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984752 2 N s Vector 2 Occ=2.000000D+00 E=-1.018775D+01 MO Center= -7.0D-01, -7.7D-03, 1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984540 1 C s Vector 3 Occ=2.000000D+00 E=-9.876489D-01 MO Center= -3.3D-02, -1.8D-02, -1.9D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.575016 2 N s 10 -0.197217 2 N s 3 0.189507 1 C px 11 0.188883 2 N s 12 -0.182779 2 N px 2 0.162834 1 C s 16 -0.151307 2 N px Vector 4 Occ=2.000000D+00 E=-5.152965D-01 MO Center= 1.9D-01, -1.7D-02, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.324671 2 N pz 15 -0.300469 2 N s 6 0.280195 1 C s 18 0.273827 2 N pz 20 -0.263808 3 H s 19 -0.215846 3 H s Vector 5 Occ=2.000000D+00 E=-4.141499D-01 MO Center= 1.2D-01, -2.1D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564092 2 N s 6 -0.385576 1 C s 12 0.281936 2 N px 16 0.246162 2 N px 5 0.163565 1 C pz 14 0.152277 2 N pz Vector 6 Occ=2.000000D+00 E=-3.767793D-01 MO Center= -6.0D-04, -2.0D-02, -1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.412501 2 N py 17 0.411290 2 N py 4 0.317746 1 C py 8 0.256489 1 C py Vector 7 Occ=2.000000D+00 E=-3.081155D-01 MO Center= -6.9D-01, -9.0D-03, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.737265 1 C s 3 -0.340205 1 C px 16 0.306229 2 N px 12 0.291334 2 N px 5 0.212998 1 C pz Vector 8 Occ=0.000000D+00 E=-8.846856D-02 MO Center= -2.2D-01, -4.4D-03, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.799729 3 H s 15 -0.420311 2 N s 9 0.388535 1 C pz 5 0.312440 1 C pz 19 0.277076 3 H s 18 0.209245 2 N pz 3 0.185927 1 C px 7 0.167937 1 C px Vector 9 Occ=0.000000D+00 E= 3.187139D-02 MO Center= -3.5D-01, -1.4D-02, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.674184 1 C py 17 -0.577876 2 N py 4 0.439836 1 C py 13 -0.367101 2 N py Vector 10 Occ=0.000000D+00 E= 3.708226D-02 MO Center= -2.2D-01, -1.2D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.653050 2 N pz 9 -0.571991 1 C pz 20 0.544004 3 H s 14 0.387192 2 N pz 15 -0.333728 2 N s 5 -0.308108 1 C pz 16 0.268993 2 N px Vector 11 Occ=0.000000D+00 E= 4.035108D-01 MO Center= -7.5D-01, -7.6D-03, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.344967 2 N s 6 2.193935 1 C s 7 2.001772 1 C px 16 1.063541 2 N px 9 -0.710170 1 C pz 18 -0.534810 2 N pz 20 -0.268156 3 H s 12 0.158618 2 N px 14 -0.154745 2 N pz Vector 12 Occ=0.000000D+00 E= 7.161423D-01 MO Center= -7.5D-01, -6.9D-03, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.063681 1 C py 4 1.041325 1 C py Vector 13 Occ=0.000000D+00 E= 7.310756D-01 MO Center= -3.6D-01, -9.3D-03, -2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.937580 1 C pz 20 0.917364 3 H s 5 -0.845426 1 C pz 19 -0.611870 3 H s 16 0.381922 2 N px 15 -0.257985 2 N s 3 0.240437 1 C px 12 -0.150178 2 N px Vector 14 Occ=0.000000D+00 E= 7.408607D-01 MO Center= -5.6D-01, -3.3D-03, -3.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.746461 1 C px 9 -0.650945 1 C pz 19 -0.601755 3 H s 5 0.560099 1 C pz 20 0.502229 3 H s 16 0.472064 2 N px 7 -0.451091 1 C px 15 -0.380564 2 N s 6 0.316113 1 C s 14 -0.177500 2 N pz Vector 15 Occ=0.000000D+00 E= 8.923743D-01 MO Center= -2.7D-01, -6.7D-03, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.917937 3 H s 6 -0.902173 1 C s 3 -0.832378 1 C px 19 -0.764509 3 H s 18 0.615653 2 N pz 16 -0.576734 2 N px 15 0.326457 2 N s 5 0.309829 1 C pz 14 -0.244859 2 N pz 12 -0.239755 2 N px Vector 16 Occ=0.000000D+00 E= 1.098870D+00 MO Center= -1.6D-01, -1.7D-02, -6.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.290222 1 C s 16 0.706769 2 N px 6 -0.654560 1 C s 18 -0.623009 2 N pz 14 0.446178 2 N pz 12 -0.381585 2 N px 7 0.209266 1 C px Vector 17 Occ=0.000000D+00 E= 1.101630D+00 MO Center= 3.9D-01, -2.7D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191477 2 N py 13 -1.038466 2 N py 8 -0.495132 1 C py center of mass -------------- x = -0.20472062 y = -0.03250047 z = -0.24638187 moments of inertia (a.u.) ------------------ 11.798755248504 0.473392614250 11.314347377446 0.473392614250 39.637241561282 -0.093575353929 11.314347377446 -0.093575353929 27.857293085971 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.020068 1.392738 1.392738 -2.765408 1 0 1 0 0.011885 0.225380 0.225380 -0.438875 1 0 0 1 -0.897698 1.946006 1.946006 -4.789710 2 2 0 0 -10.815495 -12.652305 -12.652305 14.489115 2 1 1 0 0.030692 0.088736 0.088736 -0.146780 2 1 0 1 0.883094 2.930091 2.930091 -4.977088 2 0 2 0 -8.883565 -4.451264 -4.451264 0.018963 2 0 1 1 -0.026746 -0.090848 -0.090848 0.154949 2 0 0 2 -5.738942 -8.383766 -8.383766 11.028591 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.329714 -0.014459 0.289522 0.071796 -0.001083 -0.039183 2 N 0.744530 -0.050298 -0.511110 -0.039194 -0.000681 0.114095 3 H 0.001166 -0.000038 -2.949070 -0.032603 0.001765 -0.074912 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.804457 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 191.7 Time prior to 1st pass: 191.7 #quartets = 3.072D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8086280685 -1.16D+02 1.64D-02 7.17D-02 191.8 d= 0,ls=0.0,diis 2 -92.8239338091 -1.53D-02 3.92D-03 5.11D-03 191.9 d= 0,ls=0.0,diis 3 -92.8237132558 2.21D-04 2.78D-03 8.43D-03 191.9 d= 0,ls=0.0,diis 4 -92.8244509018 -7.38D-04 1.15D-03 1.34D-03 191.9 d= 0,ls=0.0,diis 5 -92.8246139585 -1.63D-04 1.64D-04 1.30D-05 192.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8246161912 -2.23D-06 2.34D-05 1.23D-07 192.0 d= 0,ls=0.0,diis 7 -92.8246162226 -3.14D-08 4.50D-06 2.00D-09 192.0 Total DFT energy = -92.824616222644 One electron energy = -170.311693813354 Coulomb energy = 66.908900424862 Exchange-Corr. energy = -12.470713124433 Nuclear repulsion energy = 23.048890290281 Numeric. integr. density = 14.000000402099 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430334D+01 MO Center= 3.6D-01, -2.7D-02, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.019209D+01 MO Center= -6.8D-01, -9.5D-03, 2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984557 1 C s Vector 3 Occ=2.000000D+00 E=-9.715275D-01 MO Center= -4.5D-02, -1.9D-02, -2.1D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.586681 2 N s 10 -0.198901 2 N s 11 0.189578 2 N s 3 0.167475 1 C px 12 -0.166185 2 N px 2 0.159559 1 C s Vector 4 Occ=2.000000D+00 E=-5.394507D-01 MO Center= 1.7D-01, -1.7D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.333756 2 N pz 15 -0.315508 2 N s 6 0.297470 1 C s 18 0.268256 2 N pz 20 -0.236775 3 H s 19 -0.222010 3 H s Vector 5 Occ=2.000000D+00 E=-4.025744D-01 MO Center= 6.6D-02, -2.2D-02, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.502780 2 N s 6 -0.356100 1 C s 12 0.292980 2 N px 16 0.274686 2 N px 14 0.162424 2 N pz 18 0.158037 2 N pz 5 0.152519 1 C pz Vector 6 Occ=2.000000D+00 E=-3.691151D-01 MO Center= -7.5D-03, -2.1D-02, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.421377 2 N py 13 0.413445 2 N py 4 0.311146 1 C py 8 0.255074 1 C py Vector 7 Occ=2.000000D+00 E=-3.077334D-01 MO Center= -6.6D-01, -1.1D-02, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.735896 1 C s 16 0.302559 2 N px 3 -0.291732 1 C px 12 0.280326 2 N px 5 0.268705 1 C pz 9 0.150603 1 C pz Vector 8 Occ=0.000000D+00 E=-7.883899D-02 MO Center= -2.8D-01, -6.9D-03, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.711291 3 H s 15 -0.448563 2 N s 9 0.412255 1 C pz 5 0.311656 1 C pz 3 0.256892 1 C px 19 0.251683 3 H s 7 0.244960 1 C px 16 -0.156304 2 N px 18 0.153802 2 N pz Vector 9 Occ=0.000000D+00 E= 2.318199D-02 MO Center= -3.6D-01, -1.5D-02, 6.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662907 1 C py 17 -0.563125 2 N py 4 0.445082 1 C py 13 -0.360721 2 N py Vector 10 Occ=0.000000D+00 E= 5.417435D-02 MO Center= -1.7D-01, -9.2D-03, -6.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.804917 3 H s 18 0.654350 2 N pz 15 -0.502549 2 N s 9 -0.487775 1 C pz 14 0.372104 2 N pz 16 0.325845 2 N px 5 -0.248067 1 C pz 12 0.166567 2 N px Vector 11 Occ=0.000000D+00 E= 3.989019D-01 MO Center= -6.9D-01, -1.0D-02, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.202951 2 N s 6 2.076294 1 C s 7 1.802407 1 C px 16 0.971207 2 N px 9 -0.963753 1 C pz 18 -0.713082 2 N pz 20 -0.251803 3 H s 14 -0.195298 2 N pz Vector 12 Occ=0.000000D+00 E= 7.206602D-01 MO Center= -7.3D-01, -8.8D-03, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066648 1 C py 4 1.042316 1 C py Vector 13 Occ=0.000000D+00 E= 7.307112D-01 MO Center= -7.3D-01, -8.4D-03, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.960796 1 C pz 5 0.896015 1 C pz 3 0.547394 1 C px 7 -0.489211 1 C px 19 -0.165267 3 H s Vector 14 Occ=0.000000D+00 E= 7.573260D-01 MO Center= -2.6D-01, -8.2D-03, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.874270 3 H s 19 -0.766585 3 H s 3 0.672191 1 C px 16 0.520734 2 N px 5 -0.487280 1 C pz 9 0.463133 1 C pz 7 -0.426033 1 C px 15 -0.315916 2 N s 6 0.292124 1 C s 14 -0.185228 2 N pz Vector 15 Occ=0.000000D+00 E= 8.669767D-01 MO Center= -2.2D-01, -5.9D-03, -7.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.982870 3 H s 19 -0.843226 3 H s 3 -0.735020 1 C px 6 -0.621335 1 C s 18 0.578653 2 N pz 16 -0.382130 2 N px 5 0.331020 1 C pz 12 -0.307870 2 N px 7 0.220719 1 C px 14 -0.206809 2 N pz Vector 16 Occ=0.000000D+00 E= 1.097355D+00 MO Center= 3.5D-01, -2.7D-02, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179191 2 N py 13 -1.039855 2 N py 8 -0.474909 1 C py Vector 17 Occ=0.000000D+00 E= 1.105360D+00 MO Center= -2.1D-01, -1.8D-02, 1.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.344460 1 C s 6 -0.739373 1 C s 16 0.713569 2 N px 18 -0.521610 2 N pz 12 -0.427636 2 N px 14 0.328324 2 N pz center of mass -------------- x = -0.22622665 y = -0.03426853 z = -0.23166498 moments of inertia (a.u.) ------------------ 16.108165922551 0.408612949318 15.101245032349 0.408612949318 41.118123268295 -0.144190355275 15.101245032349 -0.144190355275 25.026310449820 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010234 1.522766 1.522766 -3.055766 1 0 1 0 0.014092 0.238446 0.238446 -0.462801 1 0 0 1 -0.942139 1.824306 1.824306 -4.590750 2 2 0 0 -10.468451 -11.834007 -11.834007 13.199563 2 1 1 0 0.023854 0.061704 0.061704 -0.099554 2 1 0 1 1.142112 3.992951 3.992951 -6.843790 2 0 2 0 -8.874136 -4.447040 -4.447040 0.019944 2 0 1 1 -0.030408 -0.104933 -0.104933 0.179459 2 0 0 2 -5.976070 -9.532399 -9.532399 13.088728 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.293478 -0.017922 0.486506 0.011995 0.000045 -0.023710 2 N 0.671997 -0.050733 -0.651527 0.024246 -0.002058 0.098707 3 H 0.001123 -0.000135 -2.949099 -0.036241 0.002013 -0.074997 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.824616 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 192.2 Time prior to 1st pass: 192.2 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8288535126 -1.16D+02 1.41D-02 5.42D-02 192.3 d= 0,ls=0.0,diis 2 -92.8403975460 -1.15D-02 3.30D-03 3.60D-03 192.3 d= 0,ls=0.0,diis 3 -92.8401191091 2.78D-04 2.51D-03 7.12D-03 192.4 d= 0,ls=0.0,diis 4 -92.8407519201 -6.33D-04 9.60D-04 9.13D-04 192.4 d= 0,ls=0.0,diis 5 -92.8408648355 -1.13D-04 1.26D-04 7.49D-06 192.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8408660965 -1.26D-06 1.87D-05 7.95D-08 192.5 d= 0,ls=0.0,diis 7 -92.8408661168 -2.03D-08 3.09D-06 9.76D-10 192.5 Total DFT energy = -92.840866116828 One electron energy = -170.524849558952 Coulomb energy = 67.026200790134 Exchange-Corr. energy = -12.483715832885 Nuclear repulsion energy = 23.141498484875 Numeric. integr. density = 14.000000786724 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430051D+01 MO Center= 3.1D-01, -2.5D-02, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984734 2 N s Vector 2 Occ=2.000000D+00 E=-1.018876D+01 MO Center= -6.2D-01, -1.0D-02, 3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984542 1 C s Vector 3 Occ=2.000000D+00 E=-9.642124D-01 MO Center= -4.8D-02, -1.8D-02, -2.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.594457 2 N s 10 -0.201397 2 N s 11 0.192320 2 N s 2 0.158541 1 C s Vector 4 Occ=2.000000D+00 E=-5.650335D-01 MO Center= 1.6D-01, -1.6D-02, -7.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.348067 2 N pz 15 -0.304362 2 N s 6 0.276923 1 C s 18 0.269946 2 N pz 19 -0.231780 3 H s 20 -0.213178 3 H s Vector 5 Occ=2.000000D+00 E=-3.925940D-01 MO Center= 6.2D-02, -2.1D-02, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.445262 2 N s 12 0.322048 2 N px 6 -0.317103 1 C s 16 0.316349 2 N px 3 0.173989 1 C px 14 0.151579 2 N pz Vector 6 Occ=2.000000D+00 E=-3.671525D-01 MO Center= -2.7D-03, -2.0D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.429244 2 N py 13 0.416607 2 N py 4 0.305835 1 C py 8 0.246853 1 C py Vector 7 Occ=2.000000D+00 E=-3.064159D-01 MO Center= -6.3D-01, -1.2D-02, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.757389 1 C s 5 0.310714 1 C pz 16 0.280207 2 N px 12 0.253646 2 N px 3 -0.237240 1 C px 9 0.167041 1 C pz Vector 8 Occ=0.000000D+00 E=-6.704602D-02 MO Center= -2.6D-01, -8.5D-03, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.664809 3 H s 15 -0.471072 2 N s 9 0.386340 1 C pz 3 0.317467 1 C px 7 0.312814 1 C px 5 0.266653 1 C pz 19 0.234839 3 H s 16 -0.212454 2 N px 12 -0.152518 2 N px Vector 9 Occ=0.000000D+00 E= 2.429139D-02 MO Center= -3.4D-01, -1.5D-02, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667517 1 C py 17 -0.560197 2 N py 4 0.447531 1 C py 13 -0.353788 2 N py Vector 10 Occ=0.000000D+00 E= 7.477996D-02 MO Center= -1.6D-01, -6.2D-03, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.973542 3 H s 15 -0.639818 2 N s 18 0.638952 2 N pz 9 -0.445153 1 C pz 16 0.370397 2 N px 14 0.343614 2 N pz 5 -0.219545 1 C pz 7 -0.198495 1 C px 12 0.186730 2 N px Vector 11 Occ=0.000000D+00 E= 4.033060D-01 MO Center= -6.3D-01, -1.1D-02, 4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.171464 2 N s 6 2.079990 1 C s 7 1.639464 1 C px 9 -1.232200 1 C pz 18 -0.879293 2 N pz 16 0.853746 2 N px 20 -0.291787 3 H s 14 -0.217845 2 N pz Vector 12 Occ=0.000000D+00 E= 7.253364D-01 MO Center= -6.6D-01, -9.6D-03, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066053 1 C py 4 1.042729 1 C py Vector 13 Occ=0.000000D+00 E= 7.278123D-01 MO Center= -6.6D-01, -8.6D-03, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.853631 1 C pz 9 -0.848982 1 C pz 7 -0.610190 1 C px 3 0.598513 1 C px 19 -0.211167 3 H s 18 0.172730 2 N pz Vector 14 Occ=0.000000D+00 E= 7.923655D-01 MO Center= -2.9D-01, -1.1D-02, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.715949 1 C px 19 -0.653340 3 H s 20 0.629274 3 H s 5 -0.606642 1 C pz 16 0.554149 2 N px 6 0.487841 1 C s 9 0.437771 1 C pz 7 -0.382717 1 C px 15 -0.352751 2 N s 18 -0.315172 2 N pz Vector 15 Occ=0.000000D+00 E= 8.470511D-01 MO Center= -1.6D-01, -4.0D-03, -9.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.069826 3 H s 19 -0.943094 3 H s 3 -0.630424 1 C px 18 0.531987 2 N pz 6 -0.509227 1 C s 16 -0.311137 2 N px 12 -0.301135 2 N px 5 0.286308 1 C pz 7 0.226441 1 C px 2 -0.187193 1 C s Vector 16 Occ=0.000000D+00 E= 1.095426D+00 MO Center= 3.1D-01, -2.5D-02, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177324 2 N py 13 -1.040930 2 N py 8 -0.473205 1 C py Vector 17 Occ=0.000000D+00 E= 1.107676D+00 MO Center= 1.6D-01, -2.5D-02, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.073125 2 N px 2 1.016560 1 C s 12 -0.762356 2 N px 18 -0.430307 2 N pz 9 -0.339646 1 C pz 6 -0.275348 1 C s 14 0.224031 2 N pz 15 -0.222167 2 N s center of mass -------------- x = -0.21673034 y = -0.03345991 z = -0.20337051 moments of inertia (a.u.) ------------------ 21.142156090585 0.320895513249 16.953445404469 0.320895513249 41.309422363271 -0.170698010203 16.953445404469 -0.170698010203 20.180319022993 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020450 1.453210 1.453210 -2.926869 1 0 1 0 0.015086 0.233484 0.233484 -0.451883 1 0 0 1 -1.009239 1.599654 1.599654 -4.208546 2 2 0 0 -10.028270 -10.374507 -10.374507 10.720744 2 1 1 0 0.016955 0.039710 0.039710 -0.062466 2 1 0 1 1.247884 4.565910 4.565910 -7.883935 2 0 2 0 -8.812853 -4.415617 -4.415617 0.018380 2 0 1 1 -0.029592 -0.103490 -0.103490 0.177387 2 0 0 2 -6.201038 -10.820819 -10.820819 15.440599 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.175517 -0.019237 0.673936 -0.002084 0.000316 -0.017914 2 N 0.589152 -0.048047 -0.757555 0.037150 -0.002331 0.089910 3 H 0.002167 -0.000132 -2.949277 -0.035066 0.002016 -0.071996 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.840866 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 192.7 Time prior to 1st pass: 192.7 #quartets = 3.071D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8461002225 -1.16D+02 1.17D-02 3.83D-02 192.8 d= 0,ls=0.0,diis 2 -92.8541459571 -8.05D-03 2.80D-03 2.49D-03 192.9 d= 0,ls=0.0,diis 3 -92.8538607331 2.85D-04 2.21D-03 5.76D-03 192.9 d= 0,ls=0.0,diis 4 -92.8543938616 -5.33D-04 7.55D-04 5.40D-04 192.9 d= 0,ls=0.0,diis 5 -92.8544614900 -6.76D-05 9.62D-05 4.16D-06 193.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8544621793 -6.89D-07 1.51D-05 5.29D-08 193.0 d= 0,ls=0.0,diis 7 -92.8544621928 -1.35D-08 2.19D-06 5.33D-10 193.0 Total DFT energy = -92.854462192800 One electron energy = -170.801521144759 Coulomb energy = 67.173627260955 Exchange-Corr. energy = -12.497840639532 Nuclear repulsion energy = 23.271272330536 Numeric. integr. density = 14.000000025965 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429818D+01 MO Center= 2.7D-01, -2.3D-02, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984697 2 N s Vector 2 Occ=2.000000D+00 E=-1.018473D+01 MO Center= -5.4D-01, -1.0D-02, 4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984536 1 C s Vector 3 Occ=2.000000D+00 E=-9.580230D-01 MO Center= -4.5D-02, -1.7D-02, -2.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.599583 2 N s 10 -0.203913 2 N s 11 0.195959 2 N s 2 0.158039 1 C s 5 -0.151181 1 C pz Vector 4 Occ=2.000000D+00 E=-5.891688D-01 MO Center= 1.4D-01, -1.5D-02, -7.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.360160 2 N pz 15 -0.290168 2 N s 18 0.273272 2 N pz 6 0.251232 1 C s 19 -0.240183 3 H s 20 -0.191530 3 H s Vector 5 Occ=2.000000D+00 E=-3.844164D-01 MO Center= 6.3D-02, -2.0D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.382284 2 N s 16 0.356055 2 N px 12 0.351527 2 N px 6 -0.273927 1 C s 3 0.203535 1 C px 7 0.169613 1 C px Vector 6 Occ=2.000000D+00 E=-3.662722D-01 MO Center= 6.1D-03, -1.9D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.436515 2 N py 13 0.420207 2 N py 4 0.300676 1 C py 8 0.237826 1 C py Vector 7 Occ=2.000000D+00 E=-3.052347D-01 MO Center= -5.6D-01, -1.2D-02, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.779733 1 C s 5 0.338151 1 C pz 16 0.248326 2 N px 12 0.220718 2 N px 15 -0.197161 2 N s 3 -0.181069 1 C px 9 0.175572 1 C pz Vector 8 Occ=0.000000D+00 E=-5.210213D-02 MO Center= -2.2D-01, -9.4D-03, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.643435 3 H s 15 -0.487570 2 N s 7 0.374597 1 C px 3 0.363180 1 C px 9 0.343060 1 C pz 16 -0.265620 2 N px 19 0.220624 3 H s 5 0.204249 1 C pz 12 -0.182752 2 N px 18 0.165040 2 N pz Vector 9 Occ=0.000000D+00 E= 2.643761D-02 MO Center= -3.0D-01, -1.4D-02, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.673857 1 C py 17 -0.558280 2 N py 4 0.449512 1 C py 13 -0.347113 2 N py Vector 10 Occ=0.000000D+00 E= 8.940168D-02 MO Center= -1.5D-01, -3.8D-03, -9.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.092191 3 H s 15 -0.746583 2 N s 18 0.613583 2 N pz 9 -0.399741 1 C pz 16 0.396602 2 N px 14 0.312906 2 N pz 7 -0.259613 1 C px 5 -0.206032 1 C pz 12 0.199743 2 N px Vector 11 Occ=0.000000D+00 E= 4.084283D-01 MO Center= -5.5D-01, -1.1D-02, 5.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.156434 2 N s 6 2.105413 1 C s 9 -1.490990 1 C pz 7 1.441615 1 C px 18 -1.025470 2 N pz 16 0.720386 2 N px 20 -0.348889 3 H s 14 -0.227168 2 N pz Vector 12 Occ=0.000000D+00 E= 7.246401D-01 MO Center= -5.5D-01, -8.0D-03, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.821302 1 C pz 9 -0.718902 1 C pz 7 -0.683384 1 C px 3 0.618306 1 C px 19 -0.294601 3 H s 18 0.237708 2 N pz 20 0.188837 3 H s Vector 13 Occ=0.000000D+00 E= 7.297921D-01 MO Center= -5.7D-01, -9.8D-03, 4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.064973 1 C py 4 1.043097 1 C py Vector 14 Occ=0.000000D+00 E= 8.115441D-01 MO Center= -3.9D-01, -7.0D-03, -1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.881402 1 C px 6 0.682696 1 C s 20 -0.669683 3 H s 18 -0.624493 2 N pz 5 -0.561057 1 C pz 16 0.519884 2 N px 19 0.512638 3 H s 7 -0.459835 1 C px 15 -0.325488 2 N s 12 0.156249 2 N px Vector 15 Occ=0.000000D+00 E= 8.440623D-01 MO Center= -5.0D-02, -8.2D-03, -8.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.013009 3 H s 20 -0.935087 3 H s 5 0.471402 1 C pz 9 -0.443219 1 C pz 6 -0.394402 1 C s 16 -0.338924 2 N px 14 0.277975 2 N pz 3 -0.276542 1 C px 15 0.268623 2 N s 12 0.267033 2 N px Vector 16 Occ=0.000000D+00 E= 1.093662D+00 MO Center= 2.7D-01, -2.3D-02, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177008 2 N py 13 -1.041719 2 N py 8 -0.473925 1 C py Vector 17 Occ=0.000000D+00 E= 1.104126D+00 MO Center= 3.1D-01, -2.7D-02, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.176259 2 N px 12 -0.913890 2 N px 2 0.710221 1 C s 9 -0.452703 1 C pz 18 -0.322907 2 N pz 15 -0.246534 2 N s 5 0.176763 1 C pz 20 -0.165474 3 H s 14 0.164275 2 N pz center of mass -------------- x = -0.18875418 y = -0.03145894 z = -0.16656606 moments of inertia (a.u.) ------------------ 26.505070919647 0.233592542112 17.076968956271 0.233592542112 41.372937593121 -0.175451421067 17.076968956271 -0.175451421067 14.877701116918 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028098 1.260157 1.260157 -2.548411 1 0 1 0 0.015298 0.220045 0.220045 -0.424792 1 0 0 1 -1.070917 1.320270 1.320270 -3.711456 2 2 0 0 -9.590868 -8.754025 -8.754025 7.917183 2 1 1 0 0.011024 0.023795 0.023795 -0.036567 2 1 0 1 1.210023 4.663941 4.663941 -8.117859 2 0 2 0 -8.750473 -4.383147 -4.383147 0.015822 2 0 1 1 -0.026410 -0.092413 -0.092413 0.158416 2 0 0 2 -6.439081 -12.189206 -12.189206 17.939332 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.012100 -0.019483 0.849803 -0.009422 0.000430 -0.010117 2 N 0.503004 -0.043987 -0.837258 0.039789 -0.002262 0.075970 3 H 0.003166 0.000014 -2.949464 -0.030368 0.001832 -0.065853 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.854462 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 193.2 Time prior to 1st pass: 193.2 #quartets = 3.071D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8594644649 -1.16D+02 9.18D-03 2.44D-02 193.4 d= 0,ls=0.0,diis 2 -92.8645158554 -5.05D-03 2.22D-03 1.47D-03 193.4 d= 0,ls=0.0,diis 3 -92.8642978480 2.18D-04 1.77D-03 3.87D-03 193.4 d= 0,ls=0.0,diis 4 -92.8646691925 -3.71D-04 5.41D-04 2.60D-04 193.5 d= 0,ls=0.0,diis 5 -92.8647020669 -3.29D-05 7.03D-05 2.23D-06 193.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8647024260 -3.59D-07 1.17D-05 3.31D-08 193.5 d= 0,ls=0.0,diis 7 -92.8647024343 -8.32D-09 1.49D-06 2.66D-10 193.6 Total DFT energy = -92.864702434279 One electron energy = -171.021885159413 Coulomb energy = 67.290428100352 Exchange-Corr. energy = -12.508845165959 Nuclear repulsion energy = 23.375599790741 Numeric. integr. density = 13.999999721883 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429674D+01 MO Center= 2.2D-01, -2.0D-02, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984651 2 N s Vector 2 Occ=2.000000D+00 E=-1.018122D+01 MO Center= -4.3D-01, -1.0D-02, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984547 1 C s Vector 3 Occ=2.000000D+00 E=-9.521458D-01 MO Center= -3.5D-02, -1.5D-02, -2.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.602823 2 N s 10 -0.206162 2 N s 11 0.199745 2 N s 5 -0.167574 1 C pz 2 0.157776 1 C s Vector 4 Occ=2.000000D+00 E=-6.097851D-01 MO Center= 1.2D-01, -1.3D-02, -7.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.368901 2 N pz 15 -0.277614 2 N s 18 0.277963 2 N pz 19 -0.246004 3 H s 6 0.226532 1 C s 20 -0.173340 3 H s Vector 5 Occ=2.000000D+00 E=-3.775993D-01 MO Center= 6.1D-02, -1.9D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.390349 2 N px 12 0.378089 2 N px 15 0.313707 2 N s 3 0.231258 1 C px 6 -0.228006 1 C s 7 0.186575 1 C px Vector 6 Occ=2.000000D+00 E=-3.656880D-01 MO Center= 1.6D-02, -1.7D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.442837 2 N py 13 0.423619 2 N py 4 0.296017 1 C py 8 0.229583 1 C py Vector 7 Occ=2.000000D+00 E=-3.043928D-01 MO Center= -4.6D-01, -1.1D-02, 7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.799175 1 C s 5 0.352562 1 C pz 15 -0.244511 2 N s 16 0.208714 2 N px 12 0.183263 2 N px 9 0.178782 1 C pz 1 -0.151852 1 C s Vector 8 Occ=0.000000D+00 E=-3.479311D-02 MO Center= -1.6D-01, -9.7D-03, -2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.640504 3 H s 15 -0.498572 2 N s 7 0.431032 1 C px 3 0.392635 1 C px 16 -0.314903 2 N px 9 0.288216 1 C pz 12 -0.208787 2 N px 19 0.206450 3 H s 18 0.194074 2 N pz Vector 9 Occ=0.000000D+00 E= 2.845435D-02 MO Center= -2.5D-01, -1.3D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.679537 1 C py 17 -0.556279 2 N py 4 0.451201 1 C py 13 -0.341275 2 N py Vector 10 Occ=0.000000D+00 E= 9.556286D-02 MO Center= -1.2D-01, -2.5D-03, -1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.163325 3 H s 15 -0.815271 2 N s 18 0.584530 2 N pz 16 0.404066 2 N px 9 -0.338479 1 C pz 7 -0.318080 1 C px 14 0.283246 2 N pz 12 0.206983 2 N px 5 -0.200512 1 C pz Vector 11 Occ=0.000000D+00 E= 4.120782D-01 MO Center= -4.6D-01, -1.0D-02, 6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.149306 2 N s 6 2.134841 1 C s 9 -1.722848 1 C pz 7 1.195751 1 C px 18 -1.147882 2 N pz 16 0.576642 2 N px 20 -0.404296 3 H s 14 -0.226354 2 N pz Vector 12 Occ=0.000000D+00 E= 7.181221D-01 MO Center= -4.2D-01, -5.8D-03, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.811787 1 C pz 7 -0.653821 1 C px 9 -0.561916 1 C pz 3 0.553334 1 C px 19 -0.472428 3 H s 20 0.430778 3 H s 18 0.344779 2 N pz 6 -0.191625 1 C s 2 -0.158642 1 C s Vector 13 Occ=0.000000D+00 E= 7.337451D-01 MO Center= -4.6D-01, -9.7D-03, 5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.063889 1 C py 4 1.043420 1 C py Vector 14 Occ=0.000000D+00 E= 7.796819D-01 MO Center= -3.0D-01, -5.0D-03, -2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.850639 1 C px 20 -0.818387 3 H s 19 0.678995 3 H s 7 -0.624393 1 C px 18 -0.487743 2 N pz 6 0.461774 1 C s 16 0.352827 2 N px 5 -0.336037 1 C pz 15 -0.218394 2 N s 9 -0.200197 1 C pz Vector 15 Occ=0.000000D+00 E= 8.910255D-01 MO Center= -1.5D-01, -1.1D-02, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.810077 3 H s 6 0.781534 1 C s 5 -0.681560 1 C pz 20 0.603791 3 H s 16 0.436990 2 N px 3 0.403158 1 C px 9 0.371833 1 C pz 15 -0.368435 2 N s 18 -0.370166 2 N pz 2 -0.356027 1 C s Vector 16 Occ=0.000000D+00 E= 1.092037D+00 MO Center= 2.2D-01, -2.0D-02, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177001 2 N py 13 -1.042241 2 N py 8 -0.474864 1 C py Vector 17 Occ=0.000000D+00 E= 1.099403D+00 MO Center= 2.9D-01, -2.5D-02, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.169463 2 N px 12 -0.961632 2 N px 2 0.569069 1 C s 9 -0.442518 1 C pz 18 -0.236105 2 N pz 15 -0.205815 2 N s 5 0.195575 1 C pz 7 -0.167274 1 C px center of mass -------------- x = -0.14690265 y = -0.02852458 z = -0.12251138 moments of inertia (a.u.) ------------------ 31.721167490928 0.150543400004 15.526743683776 0.150543400004 41.483606385513 -0.155855121433 15.526743683776 -0.155855121433 9.769063234982 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.035254 0.973902 0.973902 -1.983058 1 0 1 0 0.014545 0.199886 0.199886 -0.385228 1 0 0 1 -1.122517 0.996977 0.996977 -3.116470 2 2 0 0 -9.212020 -7.193045 -7.193045 5.174070 2 1 1 0 0.006332 0.012494 0.012494 -0.018655 2 1 0 1 1.052852 4.288604 4.288604 -7.524357 2 0 2 0 -8.699178 -4.355910 -4.355910 0.012643 2 0 1 1 -0.021010 -0.073114 -0.073114 0.125218 2 0 0 2 -6.659595 -13.518038 -13.518038 20.376482 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.813924 -0.019106 1.010726 -0.013212 0.000455 -0.000127 2 N 0.413905 -0.038642 -0.890174 0.037201 -0.001975 0.058885 3 H 0.003151 -0.000100 -2.949612 -0.023989 0.001520 -0.058758 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.864702 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 193.8 Time prior to 1st pass: 193.8 #quartets = 3.070D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8701436925 -1.16D+02 6.65D-03 1.31D-02 193.9 d= 0,ls=0.0,diis 2 -92.8728403043 -2.70D-03 1.58D-03 6.98D-04 193.9 d= 0,ls=0.0,diis 3 -92.8727250085 1.15D-04 1.26D-03 1.97D-03 194.0 d= 0,ls=0.0,diis 4 -92.8729167468 -1.92D-04 3.57D-04 1.09D-04 194.0 d= 0,ls=0.0,diis 5 -92.8729305286 -1.38D-05 4.66D-05 1.02D-06 194.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8729306871 -1.59D-07 8.09D-06 1.74D-08 194.1 d= 0,ls=0.0,diis 7 -92.8729306913 -4.17D-09 8.93D-07 1.01D-10 194.1 Total DFT energy = -92.872930691263 One electron energy = -171.141814644678 Coulomb energy = 67.352937431773 Exchange-Corr. energy = -12.516750839727 Nuclear repulsion energy = 23.432697361370 Numeric. integr. density = 14.000000320561 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429595D+01 MO Center= 1.5D-01, -1.8D-02, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984609 2 N s Vector 2 Occ=2.000000D+00 E=-1.017951D+01 MO Center= -3.3D-01, -1.1D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984581 1 C s Vector 3 Occ=2.000000D+00 E=-9.459712D-01 MO Center= -3.6D-02, -1.4D-02, -2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606082 2 N s 10 -0.208266 2 N s 11 0.203357 2 N s 5 -0.178715 1 C pz 2 0.156874 1 C s Vector 4 Occ=2.000000D+00 E=-6.288734D-01 MO Center= 8.2D-02, -1.2D-02, -8.0D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.375066 2 N pz 18 0.283255 2 N pz 15 -0.263796 2 N s 19 -0.250537 3 H s 6 0.205353 1 C s 20 -0.156114 3 H s Vector 5 Occ=2.000000D+00 E=-3.713381D-01 MO Center= 3.7D-02, -1.7D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.418731 2 N px 12 0.400160 2 N px 3 0.255967 1 C px 15 0.235180 2 N s 7 0.199732 1 C px 6 -0.177132 1 C s Vector 6 Occ=2.000000D+00 E=-3.647605D-01 MO Center= 5.9D-03, -1.6D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.448682 2 N py 13 0.426506 2 N py 4 0.291552 1 C py 8 0.222818 1 C py Vector 7 Occ=2.000000D+00 E=-3.045312D-01 MO Center= -3.6D-01, -1.2D-02, 8.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.814909 1 C s 5 0.356007 1 C pz 15 -0.286114 2 N s 9 0.178472 1 C pz 16 0.161864 2 N px 1 -0.158967 1 C s Vector 8 Occ=0.000000D+00 E=-1.375527D-02 MO Center= -1.2D-01, -1.1D-02, -1.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.625907 3 H s 7 0.492965 1 C px 15 -0.490550 2 N s 3 0.410779 1 C px 16 -0.374923 2 N px 12 -0.239362 2 N px 9 0.229293 1 C pz 18 0.214470 2 N pz 19 0.184032 3 H s Vector 9 Occ=0.000000D+00 E= 2.888305D-02 MO Center= -2.0D-01, -1.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.682559 1 C py 17 -0.552548 2 N py 4 0.453001 1 C py 13 -0.336079 2 N py Vector 10 Occ=0.000000D+00 E= 9.423131D-02 MO Center= -9.1D-02, -1.6D-03, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.224410 3 H s 15 -0.875828 2 N s 18 0.567360 2 N pz 16 0.376017 2 N px 7 -0.346959 1 C px 14 0.256415 2 N pz 9 -0.252229 1 C pz 12 0.198524 2 N px 5 -0.195870 1 C pz Vector 11 Occ=0.000000D+00 E= 4.132571D-01 MO Center= -3.6D-01, -1.1D-02, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.155355 1 C s 15 -2.131169 2 N s 9 -1.906785 1 C pz 18 -1.252255 2 N pz 7 0.903598 1 C px 20 -0.466797 3 H s 16 0.429894 2 N px 14 -0.221385 2 N pz Vector 12 Occ=0.000000D+00 E= 7.010565D-01 MO Center= -2.8D-01, -1.8D-03, -3.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.814619 1 C pz 20 0.766944 3 H s 19 -0.731730 3 H s 18 0.451364 2 N pz 9 -0.407599 1 C pz 7 -0.380459 1 C px 3 0.290165 1 C px 6 -0.251277 1 C s 2 -0.249233 1 C s 16 -0.164967 2 N px Vector 13 Occ=0.000000D+00 E= 7.370063D-01 MO Center= -3.5D-01, -1.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.063232 1 C py 4 1.043662 1 C py Vector 14 Occ=0.000000D+00 E= 7.533379D-01 MO Center= -2.9D-01, -8.9D-03, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978912 1 C px 7 -0.906001 1 C px 20 -0.562928 3 H s 19 0.454121 3 H s 18 -0.262029 2 N pz 9 -0.256204 1 C pz 6 0.235400 1 C s 16 0.215836 2 N px Vector 15 Occ=0.000000D+00 E= 9.370082D-01 MO Center= -1.9D-01, -1.2D-02, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.004430 1 C s 5 -0.750933 1 C pz 19 -0.718862 3 H s 2 -0.564308 1 C s 20 0.451364 3 H s 18 -0.405295 2 N pz 16 0.380077 2 N px 15 -0.363753 2 N s 14 -0.324747 2 N pz 3 0.320619 1 C px Vector 16 Occ=0.000000D+00 E= 1.090252D+00 MO Center= 1.5D-01, -1.8D-02, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175667 2 N py 13 -1.042533 2 N py 8 -0.473311 1 C py Vector 17 Occ=0.000000D+00 E= 1.094570D+00 MO Center= 2.3D-01, -2.3D-02, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.162701 2 N px 12 -0.995253 2 N px 2 0.440145 1 C s 9 -0.367307 1 C pz 7 -0.301691 1 C px 5 0.181898 1 C pz center of mass -------------- x = -0.12856051 y = -0.02682074 z = -0.08883110 moments of inertia (a.u.) ------------------ 36.300596307665 0.075077428575 12.650896543334 0.075077428575 41.734028715722 -0.098167677960 12.650896543334 -0.098167677960 5.437217794944 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026459 0.854347 0.854347 -1.735153 1 0 1 0 0.013988 0.188105 0.188105 -0.362223 1 0 0 1 -1.157240 0.752166 0.752166 -2.661571 2 2 0 0 -8.922718 -5.931737 -5.931737 2.940755 2 1 1 0 0.002384 -0.003330 -0.003330 0.009044 2 1 0 1 0.805416 3.490405 3.490405 -6.175395 2 0 2 0 -8.659055 -4.334857 -4.334857 0.010660 2 0 1 1 -0.014483 -0.047919 -0.047919 0.081356 2 0 0 2 -6.821861 -14.696360 -14.696360 22.570859 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.626719 -0.020688 1.137596 -0.015789 0.000451 0.015923 2 N 0.288860 -0.034000 -0.933923 0.031600 -0.001618 0.032190 3 H 0.003140 -0.000099 -2.949684 -0.015811 0.001167 -0.048113 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.872931 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 194.3 Time prior to 1st pass: 194.3 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8798403748 -1.17D+02 4.13D-03 5.36D-03 194.5 d= 0,ls=0.0,diis 2 -92.8809168230 -1.08D-03 6.07D-04 1.12D-04 194.5 d= 0,ls=0.0,diis 3 -92.8809186335 -1.81D-06 4.34D-04 1.67D-04 194.5 d= 0,ls=0.0,diis 4 -92.8809329387 -1.43D-05 1.74D-04 2.95D-05 194.6 d= 0,ls=0.0,diis 5 -92.8809363818 -3.44D-06 2.04D-05 2.55D-07 194.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8809364172 -3.54D-08 4.45D-06 7.72D-09 194.6 d= 0,ls=0.0,diis 7 -92.8809364186 -1.42D-09 3.61D-07 1.82D-11 194.7 Total DFT energy = -92.880936418634 One electron energy = -172.003565281758 Coulomb energy = 67.787727832254 Exchange-Corr. energy = -12.550878781282 Nuclear repulsion energy = 23.885779812152 Numeric. integr. density = 14.000001113907 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429250D+01 MO Center= 7.5D-03, -1.5D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984594 2 N s Vector 2 Occ=2.000000D+00 E=-1.017299D+01 MO Center= -2.9D-01, -1.1D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984620 1 C s Vector 3 Occ=2.000000D+00 E=-9.494492D-01 MO Center= -1.0D-01, -1.2D-02, -2.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610333 2 N s 10 -0.211152 2 N s 11 0.207351 2 N s 5 -0.188191 1 C pz 2 0.156646 1 C s Vector 4 Occ=2.000000D+00 E=-6.547565D-01 MO Center= -5.0D-03, -9.7D-03, -8.5D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383982 2 N pz 18 0.285269 2 N pz 19 -0.258999 3 H s 15 -0.246488 2 N s 6 0.177697 1 C s Vector 5 Occ=2.000000D+00 E=-3.708873D-01 MO Center= -6.0D-02, -1.5D-02, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.442962 2 N px 12 0.421152 2 N px 3 0.276349 1 C px 7 0.204447 1 C px Vector 6 Occ=2.000000D+00 E=-3.695411D-01 MO Center= -8.1D-02, -1.4D-02, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.452174 2 N py 13 0.429721 2 N py 4 0.288301 1 C py 8 0.211504 1 C py Vector 7 Occ=2.000000D+00 E=-3.019750D-01 MO Center= -3.4D-01, -1.3D-02, 9.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.839356 1 C s 5 0.351820 1 C pz 15 -0.329430 2 N s 9 0.173676 1 C pz 1 -0.166357 1 C s Vector 8 Occ=0.000000D+00 E= 2.185110D-02 MO Center= -1.6D-01, -1.2D-02, 3.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.600246 1 C px 20 0.500956 3 H s 16 -0.495750 2 N px 3 0.429251 1 C px 15 -0.379098 2 N s 12 -0.294145 2 N px 9 0.177469 1 C pz 18 0.164944 2 N pz Vector 9 Occ=0.000000D+00 E= 3.549064D-02 MO Center= -2.2D-01, -1.2D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.695524 1 C py 17 -0.558170 2 N py 4 0.452387 1 C py 13 -0.330597 2 N py Vector 10 Occ=0.000000D+00 E= 9.156950D-02 MO Center= -4.9D-02, 6.2D-04, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.373332 3 H s 15 -0.984111 2 N s 18 0.615289 2 N pz 7 -0.284468 1 C px 14 0.240540 2 N pz 16 0.229089 2 N px 5 -0.184357 1 C pz Vector 11 Occ=0.000000D+00 E= 4.166443D-01 MO Center= -3.2D-01, -1.1D-02, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.255732 1 C s 15 -2.196091 2 N s 9 -2.090849 1 C pz 18 -1.333578 2 N pz 7 0.584234 1 C px 20 -0.506608 3 H s 16 0.288856 2 N px 14 -0.198750 2 N pz Vector 12 Occ=0.000000D+00 E= 6.758043D-01 MO Center= -1.8D-01, 6.6D-04, -8.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.946441 3 H s 19 0.874308 3 H s 5 -0.750223 1 C pz 18 -0.483117 2 N pz 2 0.307990 1 C s 6 0.290965 1 C s 9 0.239184 1 C pz 15 -0.220224 2 N s 16 0.151849 2 N px Vector 13 Occ=0.000000D+00 E= 7.394640D-01 MO Center= -3.1D-01, -1.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058322 1 C py 4 1.041980 1 C py Vector 14 Occ=0.000000D+00 E= 7.421022D-01 MO Center= -2.9D-01, -1.2D-02, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026907 1 C px 7 -1.022309 1 C px 9 -0.238570 1 C pz 20 -0.214962 3 H s 19 0.169265 3 H s Vector 15 Occ=0.000000D+00 E= 9.813497D-01 MO Center= -2.8D-01, -1.2D-02, 5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.352335 1 C s 2 -0.873131 1 C s 5 -0.766748 1 C pz 19 -0.572304 3 H s 18 -0.510256 2 N pz 15 -0.376380 2 N s 16 0.268394 2 N px 14 -0.256474 2 N pz 9 0.224045 1 C pz 20 0.218743 3 H s Vector 16 Occ=0.000000D+00 E= 1.089396D+00 MO Center= 6.7D-03, -1.5D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180839 2 N py 13 -1.041422 2 N py 8 -0.486727 1 C py Vector 17 Occ=0.000000D+00 E= 1.090480D+00 MO Center= 6.4D-02, -1.9D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.168695 2 N px 12 -1.023781 2 N px 7 -0.432218 1 C px 2 0.272490 1 C s 9 -0.216765 1 C pz center of mass -------------- x = -0.23944546 y = -0.02411747 z = -0.12572153 moments of inertia (a.u.) ------------------ 38.424977273123 0.016975180164 8.665125432512 0.016975180164 40.586155270138 -0.016627524923 8.665125432512 -0.016627524923 2.162874797431 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.064883 1.648591 1.648591 -3.232300 1 0 1 0 0.012351 0.169077 0.169077 -0.325804 1 0 0 1 -1.184421 0.987626 0.987626 -3.159673 2 2 0 0 -8.694288 -5.274814 -5.274814 1.855341 2 1 1 0 -0.001640 -0.035572 -0.035572 0.069504 2 1 0 1 0.507919 2.219221 2.219221 -3.930523 2 0 2 0 -8.567347 -4.287813 -4.287813 0.008279 2 0 1 1 -0.007342 -0.028472 -0.028472 0.049602 2 0 0 2 -6.862514 -15.301374 -15.301374 23.740233 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.555864 -0.021675 1.145485 -0.003709 0.000279 -0.003115 2 N 0.014254 -0.027927 -1.011843 0.008866 -0.000881 0.022814 3 H 0.003105 -0.000261 -2.949683 -0.005157 0.000602 -0.019699 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880936 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 194.9 Time prior to 1st pass: 194.9 #quartets = 3.071D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8823954467 -1.17D+02 1.77D-03 1.04D-03 195.4 d= 0,ls=0.0,diis 2 -92.8826068416 -2.11D-04 2.00D-04 1.33D-05 195.4 d= 0,ls=0.0,diis 3 -92.8826095428 -2.70D-06 1.05D-04 2.33D-06 195.4 d= 0,ls=0.0,diis 4 -92.8826095461 -3.35D-09 4.94D-05 3.52D-06 195.5 d= 0,ls=0.0,diis 5 -92.8826099274 -3.81D-07 4.69D-06 1.45D-08 195.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826099295 -2.10D-09 1.08D-06 7.06D-10 195.5 d= 0,ls=0.0,diis 7 -92.8826099296 -9.74D-11 1.83D-07 6.51D-12 195.6 Total DFT energy = -92.882609929552 One electron energy = -172.464300885222 Coulomb energy = 68.017921655962 Exchange-Corr. energy = -12.570243112051 Nuclear repulsion energy = 24.134012411759 Numeric. integr. density = 14.000001651911 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429040D+01 MO Center= -9.9D-02, -5.7D-03, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984594 2 N s Vector 2 Occ=2.000000D+00 E=-1.017058D+01 MO Center= -2.2D-01, -1.2D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.526209D-01 MO Center= -1.3D-01, -7.4D-03, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612988 2 N s 10 -0.212607 2 N s 11 0.208942 2 N s 5 -0.192738 1 C pz 2 0.155945 1 C s Vector 4 Occ=2.000000D+00 E=-6.674531D-01 MO Center= -6.8D-02, -4.1D-03, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389523 2 N pz 18 0.282960 2 N pz 19 -0.263772 3 H s 15 -0.237357 2 N s 6 0.169917 1 C s Vector 5 Occ=2.000000D+00 E=-3.723142D-01 MO Center= -1.3D-01, -7.6D-03, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.322077 2 N px 17 -0.319018 2 N py 12 0.306229 2 N px 13 -0.303321 2 N py 3 0.204220 1 C px 4 -0.202280 1 C py Vector 6 Occ=2.000000D+00 E=-3.723142D-01 MO Center= -1.3D-01, -7.6D-03, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.323535 2 N py 16 0.317224 2 N px 13 0.307615 2 N py 12 0.301614 2 N px 4 0.205144 1 C py 3 0.201143 1 C px Vector 7 Occ=2.000000D+00 E=-3.007653D-01 MO Center= -2.5D-01, -1.4D-02, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.846021 1 C s 5 0.353219 1 C pz 15 -0.340060 2 N s 9 0.173298 1 C pz 1 -0.168152 1 C s 18 -0.151937 2 N pz Vector 8 Occ=0.000000D+00 E= 3.810719D-02 MO Center= -1.9D-01, -1.1D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.690771 1 C px 16 -0.552916 2 N px 3 0.445211 1 C px 12 -0.323779 2 N px Vector 9 Occ=0.000000D+00 E= 3.810719D-02 MO Center= -1.9D-01, -1.1D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.694216 1 C py 17 -0.555689 2 N py 4 0.447436 1 C py 13 -0.325399 2 N py Vector 10 Occ=0.000000D+00 E= 9.213522D-02 MO Center= 1.6D-02, 5.9D-04, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.519603 3 H s 15 -1.084780 2 N s 18 0.650424 2 N pz 14 0.227405 2 N pz 19 0.179357 3 H s 5 -0.164969 1 C pz 6 -0.157906 1 C s Vector 11 Occ=0.000000D+00 E= 4.175116D-01 MO Center= -2.3D-01, -1.3D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.301691 1 C s 15 -2.223722 2 N s 9 -2.186715 1 C pz 18 -1.374477 2 N pz 20 -0.517084 3 H s 7 0.220995 1 C px 14 -0.190399 2 N pz Vector 12 Occ=0.000000D+00 E= 6.653889D-01 MO Center= -7.0D-02, -4.1D-03, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.954521 3 H s 19 0.896287 3 H s 5 -0.722579 1 C pz 18 -0.478968 2 N pz 2 0.324775 1 C s 6 0.301618 1 C s 15 -0.283256 2 N s 9 0.177768 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398296D-01 MO Center= -2.2D-01, -1.2D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.040286 1 C px 3 1.025694 1 C px 8 -0.165710 1 C py 4 0.163386 1 C py Vector 14 Occ=0.000000D+00 E= 7.398296D-01 MO Center= -2.2D-01, -1.2D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.045664 1 C py 4 1.031001 1 C py 7 0.165458 1 C px 3 -0.163137 1 C px Vector 15 Occ=0.000000D+00 E= 9.929391D-01 MO Center= -2.3D-01, -1.3D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.480500 1 C s 2 -0.985938 1 C s 5 -0.773520 1 C pz 18 -0.592935 2 N pz 19 -0.514332 3 H s 15 -0.365401 2 N s 9 0.198641 1 C pz 14 -0.189763 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089141D+00 MO Center= -9.9D-02, -5.7D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.917720 2 N px 12 -0.807162 2 N px 17 -0.746932 2 N py 13 0.656948 2 N py 7 -0.382667 1 C px 8 0.311447 1 C py Vector 17 Occ=0.000000D+00 E= 1.089141D+00 MO Center= -9.9D-02, -5.8D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.921969 2 N py 13 -0.810899 2 N py 16 0.742635 2 N px 12 -0.653169 2 N px 8 -0.384433 1 C py 7 -0.309661 1 C px center of mass -------------- x = -0.27855867 y = -0.01590951 z = -0.16623763 moments of inertia (a.u.) ------------------ 39.520950747609 -0.022326232846 3.994789578394 -0.022326232846 39.923523520867 0.220869304443 3.994789578394 0.220869304443 0.405041578917 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.119484 1.939895 1.939895 -3.760306 1 0 1 0 0.006602 0.110813 0.110813 -0.215024 1 0 0 1 -1.181236 1.262760 1.262760 -3.706756 2 2 0 0 -8.575645 -4.912727 -4.912727 1.249809 2 1 1 0 -0.003055 -0.037034 -0.037034 0.071012 2 1 0 1 0.186675 0.781655 0.781655 -1.376634 2 0 2 0 -8.521655 -4.262845 -4.262845 0.004035 2 0 1 1 0.010936 0.042576 0.042576 -0.074216 2 0 0 2 -6.918955 -15.683245 -15.683245 24.447536 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.409462 -0.023148 1.128874 0.001546 0.000085 -0.015279 2 N -0.186642 -0.010826 -1.075762 -0.001179 -0.000065 0.011623 3 H 0.002957 -0.000354 -2.949669 -0.000368 -0.000020 0.003656 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882610 string: sum0,sum0_old= 0.56216201618980832 0.20442647351600685 1 F 5.0000000000000010E-002 2 string: s=g and itm reset to 0 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 195.7 Time prior to 1st pass: 195.7 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9074757080 -1.17D+02 2.67D-04 2.68D-05 196.4 d= 0,ls=0.0,diis 2 -92.9074774908 -1.78D-06 1.52D-04 8.02D-06 196.5 d= 0,ls=0.0,diis 3 -92.9074769294 5.61D-07 8.66D-05 1.33D-05 196.5 d= 0,ls=0.0,diis 4 -92.9074783094 -1.38D-06 1.41D-05 3.25D-07 196.5 d= 0,ls=0.0,diis 5 -92.9074783478 -3.84D-08 8.61D-07 2.27D-10 196.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9074783479 -2.77D-11 2.03D-07 3.96D-11 196.6 d= 0,ls=0.0,diis 7 -92.9074783479 -4.56D-12 9.34D-09 1.56D-14 196.6 Total DFT energy = -92.907478347859 One electron energy = -172.183347037425 Coulomb energy = 67.902638178480 Exchange-Corr. energy = -12.569532646807 Nuclear repulsion energy = 23.942763157893 Numeric. integr. density = 14.000000247645 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427694D+01 MO Center= 4.3D-10, 6.6D-11, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985348 2 N s Vector 2 Occ=2.000000D+00 E=-1.017712D+01 MO Center= -6.7D-10, -8.0D-11, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984575 1 C s Vector 3 Occ=2.000000D+00 E=-9.464590D-01 MO Center= 2.1D-09, 2.9D-10, 1.8D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608512 2 N s 5 0.212569 1 C pz 14 -0.198069 2 N pz 10 -0.195314 2 N s 11 0.187786 2 N s 2 0.173369 1 C s 18 -0.162419 2 N pz 1 -0.156474 1 C s Vector 4 Occ=2.000000D+00 E=-6.033229D-01 MO Center= 1.8D-09, 1.9D-10, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397556 1 C s 5 -0.308527 1 C pz 19 0.288971 3 H s 9 -0.184409 1 C pz 15 -0.174971 2 N s 20 0.150069 3 H s Vector 5 Occ=2.000000D+00 E=-3.657158D-01 MO Center= 1.7D-07, 1.9D-08, 8.4D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.564690 2 N s 14 0.417103 2 N pz 18 0.359720 2 N pz 5 -0.238487 1 C pz 20 0.154711 3 H s Vector 6 Occ=2.000000D+00 E=-3.650976D-01 MO Center= -9.9D-08, 8.1D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.292709 2 N px 3 0.282255 1 C px 16 0.257873 2 N px 7 0.254123 1 C px 13 -0.239755 2 N py 4 -0.231193 1 C py 17 -0.211222 2 N py 8 -0.208150 1 C py Vector 7 Occ=2.000000D+00 E=-3.650976D-01 MO Center= -8.3D-08, -1.0D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.292709 2 N py 4 0.282255 1 C py 17 0.257873 2 N py 8 0.254123 1 C py 12 0.239755 2 N px 3 0.231193 1 C px 16 0.211222 2 N px 7 0.208150 1 C px Vector 8 Occ=0.000000D+00 E= 3.185555D-02 MO Center= -1.7D-08, -7.6D-10, -2.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.677044 1 C px 16 -0.643429 2 N px 12 -0.402189 2 N px 3 0.383209 1 C px Vector 9 Occ=0.000000D+00 E= 3.185555D-02 MO Center= -1.4D-10, -1.2D-09, -2.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.677044 1 C py 17 -0.643429 2 N py 13 -0.402189 2 N py 4 0.383209 1 C py Vector 10 Occ=0.000000D+00 E= 1.028956D-01 MO Center= 1.8D-08, 2.0D-09, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.707427 3 H s 6 1.697807 1 C s 9 -0.528130 1 C pz 18 0.257827 2 N pz 5 -0.235240 1 C pz 15 -0.234368 2 N s 19 -0.176005 3 H s 14 0.174488 2 N pz Vector 11 Occ=0.000000D+00 E= 3.656397D-01 MO Center= 7.2D-09, 9.7D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.933590 1 C pz 15 -2.874477 2 N s 20 1.996458 3 H s 6 1.441687 1 C s 18 1.229223 2 N pz 19 -0.341179 3 H s 2 -0.177975 1 C s 5 0.162922 1 C pz Vector 12 Occ=0.000000D+00 E= 6.940477D-01 MO Center= -2.2D-09, -2.0D-10, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.066532 1 C px 3 1.048064 1 C px Vector 13 Occ=0.000000D+00 E= 6.940477D-01 MO Center= -7.4D-10, 3.4D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066532 1 C py 4 1.048064 1 C py Vector 14 Occ=0.000000D+00 E= 8.528414D-01 MO Center= -5.6D-09, -7.1D-10, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.413403 1 C pz 15 -1.065254 2 N s 20 0.996521 3 H s 5 -0.893892 1 C pz 19 0.628679 3 H s 6 -0.320496 1 C s 14 -0.183580 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006074D+00 MO Center= -9.5D-09, -1.2D-09, 9.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.551091 2 N pz 6 1.365054 1 C s 15 -1.351256 2 N s 19 0.878402 3 H s 9 0.816164 1 C pz 5 0.592434 1 C pz 20 -0.528386 3 H s 14 -0.480373 2 N pz 2 0.218890 1 C s 11 -0.167807 2 N s Vector 16 Occ=0.000000D+00 E= 1.137378D+00 MO Center= 1.8D-08, 1.5D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.191118 2 N px 12 -1.039956 2 N px 7 -0.463318 1 C px Vector 17 Occ=0.000000D+00 E= 1.137378D+00 MO Center= 3.9D-10, 8.2D-10, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191118 2 N py 13 -1.039956 2 N py 8 -0.463318 1 C py center of mass -------------- x = -0.00000000 y = -0.00000000 z = 0.10951677 moments of inertia (a.u.) ------------------ 40.476434292237 -0.000000000000 -0.000000027830 -0.000000000000 40.476434292237 -0.000000003846 -0.000000027830 -0.000000003846 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 1 0 0 1 -1.070535 -0.542065 -0.542065 0.013596 2 2 0 0 -8.426974 -4.213487 -4.213487 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.426974 -4.213487 -4.213487 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.444770 -16.080289 -16.080289 24.715809 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.945176 0.000000 0.000000 0.017784 2 N 0.000000 0.000000 1.233558 -0.000000 -0.000000 -0.019541 3 H 0.000000 0.000000 -2.950254 -0.000000 -0.000000 0.001757 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907478 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 196.8 Time prior to 1st pass: 196.8 #quartets = 3.069D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9044193352 -1.17D+02 6.89D-04 2.05D-04 197.0 d= 0,ls=0.0,diis 2 -92.9044526280 -3.33D-05 8.16D-05 2.14D-06 197.0 d= 0,ls=0.0,diis 3 -92.9044528828 -2.55D-07 4.56D-05 1.46D-06 197.1 d= 0,ls=0.0,diis 4 -92.9044529418 -5.90D-08 2.32D-05 1.02D-06 197.1 d= 0,ls=0.0,diis 5 -92.9044530501 -1.08D-07 3.31D-06 6.83D-09 197.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9044530509 -8.59D-10 4.30D-07 1.23D-10 197.2 d= 0,ls=0.0,diis 7 -92.9044530510 -2.01D-11 8.79D-08 1.06D-12 197.2 Total DFT energy = -92.904453050953 One electron energy = -172.262339510723 Coulomb energy = 67.941817583421 Exchange-Corr. energy = -12.572563478555 Nuclear repulsion energy = 23.988632354904 Numeric. integr. density = 14.000000470693 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427736D+01 MO Center= 9.7D-02, -7.1D-03, 6.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985197 2 N s Vector 2 Occ=2.000000D+00 E=-1.017632D+01 MO Center= -9.3D-02, 1.9D-03, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984568 1 C s Vector 3 Occ=2.000000D+00 E=-9.470535D-01 MO Center= 2.4D-02, -3.6D-03, 1.5D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595358 2 N s 5 0.208178 1 C pz 10 -0.194862 2 N s 14 -0.195643 2 N pz 11 0.189093 2 N s 2 0.174071 1 C s 1 -0.156661 1 C s 18 -0.154803 2 N pz 6 0.153427 1 C s Vector 4 Occ=2.000000D+00 E=-6.044503D-01 MO Center= -4.8D-02, 1.1D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398114 1 C s 5 -0.310438 1 C pz 19 0.290725 3 H s 15 -0.189056 2 N s 9 -0.176983 1 C pz 20 0.151554 3 H s Vector 5 Occ=2.000000D+00 E=-3.708400D-01 MO Center= 1.6D-01, -9.3D-03, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.431188 2 N s 12 0.299645 2 N px 16 0.263501 2 N px 14 0.249239 2 N pz 3 0.230116 1 C px 7 0.220531 1 C px 18 0.211125 2 N pz 5 -0.183421 1 C pz 6 -0.152788 1 C s Vector 6 Occ=2.000000D+00 E=-3.655088D-01 MO Center= 6.2D-03, -2.8D-03, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378608 2 N py 4 0.363992 1 C py 17 0.333871 2 N py 8 0.327486 1 C py Vector 7 Occ=2.000000D+00 E=-3.607070D-01 MO Center= -8.0D-02, -1.0D-04, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.371743 2 N s 14 0.338418 2 N pz 18 0.292152 2 N pz 3 -0.282514 1 C px 7 -0.241502 1 C px 12 -0.224337 2 N px 16 -0.196657 2 N px 5 -0.152411 1 C pz Vector 8 Occ=0.000000D+00 E= 1.600493D-02 MO Center= -1.3D-01, 2.8D-03, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.584544 1 C px 16 0.584184 2 N px 6 0.540180 1 C s 20 -0.521744 3 H s 12 0.384858 2 N px 3 -0.352367 1 C px 9 -0.183735 1 C pz Vector 9 Occ=0.000000D+00 E= 3.167283D-02 MO Center= -1.2D-02, -2.0D-03, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.677623 1 C py 17 -0.643050 2 N py 13 -0.401986 2 N py 4 0.383811 1 C py Vector 10 Occ=0.000000D+00 E= 1.233926D-01 MO Center= 7.1D-02, -2.9D-03, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.685028 3 H s 6 1.648230 1 C s 9 -0.514854 1 C pz 7 0.378460 1 C px 18 0.296798 2 N pz 15 -0.271469 2 N s 5 -0.238852 1 C pz 16 -0.230736 2 N px 14 0.173426 2 N pz Vector 11 Occ=0.000000D+00 E= 3.616010D-01 MO Center= 6.0D-02, -3.8D-03, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.849153 1 C pz 15 -2.825065 2 N s 20 1.886095 3 H s 6 1.450935 1 C s 18 1.182009 2 N pz 19 -0.312512 3 H s 7 0.310712 1 C px 16 0.261132 2 N px 2 -0.168885 1 C s 5 0.154839 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943008D-01 MO Center= -1.0D-01, 2.4D-03, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068365 1 C py 4 1.050102 1 C py Vector 13 Occ=0.000000D+00 E= 6.987037D-01 MO Center= -2.6D-01, 8.2D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.048625 1 C px 7 -1.046134 1 C px 20 0.241624 3 H s 9 0.239278 1 C pz 15 -0.164275 2 N s Vector 14 Occ=0.000000D+00 E= 8.377058D-01 MO Center= -2.3D-01, 7.2D-03, -5.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.306021 1 C pz 15 -1.016683 2 N s 20 0.890122 3 H s 5 -0.824740 1 C pz 19 0.694945 3 H s 6 -0.342972 1 C s 14 -0.208257 2 N pz Vector 15 Occ=0.000000D+00 E= 9.951539D-01 MO Center= 4.0D-02, -4.1D-03, 5.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.501105 2 N pz 6 1.294625 1 C s 15 -1.222964 2 N s 19 0.833013 3 H s 5 0.683056 1 C pz 20 -0.630403 3 H s 9 0.549516 1 C pz 14 -0.435493 2 N pz 2 0.290234 1 C s Vector 16 Occ=0.000000D+00 E= 1.136851D+00 MO Center= 1.0D-01, -7.3D-03, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.194684 2 N py 13 -1.042765 2 N py 8 -0.465376 1 C py Vector 17 Occ=0.000000D+00 E= 1.141459D+00 MO Center= 2.4D-01, -1.3D-02, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.151755 2 N px 12 -1.006932 2 N px 6 0.420289 1 C s 7 -0.398059 1 C px 9 0.364268 1 C pz 2 -0.275296 1 C s 14 -0.225837 2 N pz 15 -0.204785 2 N s 18 0.175557 2 N pz 5 -0.162140 1 C pz center of mass -------------- x = 0.01654193 y = -0.00537391 z = 0.07133048 moments of inertia (a.u.) ------------------ 39.388286779046 0.040064478070 -5.049724131308 0.040064478070 40.223786201170 0.256012284265 -5.049724131308 0.256012284265 0.839379491679 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032257 -0.127668 -0.127668 0.223079 1 0 1 0 0.002931 0.037710 0.037710 -0.072488 1 0 0 1 -1.054163 -0.276075 -0.276075 -0.502013 2 2 0 0 -8.442579 -4.432471 -4.432471 0.422364 2 1 1 0 0.001142 0.011185 0.011185 -0.021229 2 1 0 1 -0.207139 -1.373870 -1.373870 2.540600 2 0 2 0 -8.425386 -4.213373 -4.213373 0.001360 2 0 1 1 0.011102 0.072231 0.072231 -0.133359 2 0 0 2 -7.390122 -15.733816 -15.733816 24.077509 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.176639 0.003666 -0.968542 -0.016900 0.000622 0.013530 2 N 0.183286 -0.013518 1.179918 0.006476 -0.000208 -0.023740 3 H -0.000092 0.000137 -2.950190 0.010424 -0.000414 0.010210 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904453 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 197.4 Time prior to 1st pass: 197.4 #quartets = 3.069D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8966442927 -1.17D+02 1.79D-03 1.18D-03 197.6 d= 0,ls=0.0,diis 2 -92.8968056715 -1.61D-04 6.45D-04 1.18D-04 197.7 d= 0,ls=0.0,diis 3 -92.8967921188 1.36D-05 4.35D-04 2.52D-04 197.7 d= 0,ls=0.0,diis 4 -92.8968156158 -2.35D-05 1.23D-04 3.19D-05 197.7 d= 0,ls=0.0,diis 5 -92.8968192308 -3.61D-06 8.10D-06 1.50D-08 197.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968192342 -3.45D-09 1.37D-06 1.11D-09 197.8 d= 0,ls=0.0,diis 7 -92.8968192344 -1.88D-10 3.59D-07 1.72D-11 197.8 Total DFT energy = -92.896819234408 One electron energy = -171.812877465190 Coulomb energy = 67.706590301227 Exchange-Corr. energy = -12.554814641391 Nuclear repulsion energy = 23.764282570945 Numeric. integr. density = 14.000000134642 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428223D+01 MO Center= 1.9D-01, -1.4D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984918 2 N s Vector 2 Occ=2.000000D+00 E=-1.017931D+01 MO Center= -1.9D-01, 3.9D-03, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984582 1 C s Vector 3 Occ=2.000000D+00 E=-9.434138D-01 MO Center= 4.6D-02, -7.1D-03, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569760 2 N s 5 0.192556 1 C pz 10 -0.193479 2 N s 11 0.191403 2 N s 14 -0.185954 2 N pz 2 0.174715 1 C s 6 0.164174 1 C s 1 -0.155270 1 C s Vector 4 Occ=2.000000D+00 E=-6.001975D-01 MO Center= -9.2D-02, 2.0D-03, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405751 1 C s 5 -0.308950 1 C pz 19 0.289423 3 H s 15 -0.231527 2 N s 9 -0.164727 1 C pz 20 0.156986 3 H s Vector 5 Occ=2.000000D+00 E=-3.763776D-01 MO Center= 2.2D-01, -1.5D-02, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.477916 2 N s 12 0.310947 2 N px 16 0.272662 2 N px 14 0.225959 2 N pz 5 -0.206925 1 C pz 6 -0.198722 1 C s 7 0.190479 1 C px 18 0.186908 2 N pz 3 0.178937 1 C px Vector 6 Occ=2.000000D+00 E=-3.631761D-01 MO Center= 1.2D-02, -5.6D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.379930 2 N py 4 0.360172 1 C py 17 0.339232 2 N py 8 0.327413 1 C py Vector 7 Occ=2.000000D+00 E=-3.549401D-01 MO Center= -7.0D-02, -3.4D-03, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.360777 2 N pz 15 0.326323 2 N s 3 -0.315077 1 C px 18 0.308547 2 N pz 7 -0.265148 1 C px 12 -0.190159 2 N px 16 -0.170869 2 N px Vector 8 Occ=0.000000D+00 E=-1.573398D-02 MO Center= -1.6D-01, 2.1D-03, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.667586 1 C s 20 -0.608668 3 H s 16 0.520126 2 N px 7 -0.473228 1 C px 12 0.376213 2 N px 3 -0.324961 1 C px 9 -0.194739 1 C pz 19 -0.155247 3 H s Vector 9 Occ=0.000000D+00 E= 2.602159D-02 MO Center= -2.6D-02, -3.8D-03, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.668729 1 C py 17 -0.632464 2 N py 13 -0.401129 2 N py 4 0.387914 1 C py Vector 10 Occ=0.000000D+00 E= 1.486642D-01 MO Center= 5.2D-02, -2.5D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.733174 3 H s 6 1.600642 1 C s 9 -0.559145 1 C pz 7 0.552810 1 C px 18 0.354285 2 N pz 15 -0.301341 2 N s 16 -0.268844 2 N px 5 -0.261830 1 C pz 3 0.189398 1 C px 14 0.174300 2 N pz Vector 11 Occ=0.000000D+00 E= 3.538665D-01 MO Center= 1.7D-02, -4.0D-03, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.644979 2 N s 9 2.577564 1 C pz 20 1.524089 3 H s 6 1.495158 1 C s 18 1.078120 2 N pz 7 0.600920 1 C px 16 0.468911 2 N px 19 -0.233922 3 H s Vector 12 Occ=0.000000D+00 E= 6.957845D-01 MO Center= -2.1D-01, 4.8D-03, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069522 1 C py 4 1.050428 1 C py Vector 13 Occ=0.000000D+00 E= 7.115839D-01 MO Center= -4.5D-01, 1.4D-02, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.047142 1 C px 7 -0.996317 1 C px 9 0.491084 1 C pz 20 0.434031 3 H s 15 -0.309513 2 N s 6 0.235529 1 C s 18 0.211444 2 N pz 16 0.198257 2 N px Vector 14 Occ=0.000000D+00 E= 8.100724D-01 MO Center= -3.2D-01, 9.3D-03, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.898489 1 C pz 19 0.789419 3 H s 15 -0.738743 2 N s 5 -0.724054 1 C pz 20 0.562835 3 H s 6 -0.407489 1 C s 14 -0.248309 2 N pz 12 0.197498 2 N px Vector 15 Occ=0.000000D+00 E= 9.642494D-01 MO Center= 7.7D-02, -7.2D-03, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.252356 2 N pz 6 1.097407 1 C s 15 -0.913643 2 N s 20 -0.846249 3 H s 5 0.831007 1 C pz 19 0.815000 3 H s 2 0.370344 1 C s 14 -0.279335 2 N pz 16 0.251805 2 N px 7 0.193848 1 C px Vector 16 Occ=0.000000D+00 E= 1.133045D+00 MO Center= 2.0D-01, -1.4D-02, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.189370 2 N py 13 -1.042083 2 N py 8 -0.456867 1 C py Vector 17 Occ=0.000000D+00 E= 1.139860D+00 MO Center= 3.7D-01, -2.1D-02, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.041412 2 N px 12 -0.930899 2 N px 6 0.731094 1 C s 9 0.464103 1 C pz 14 -0.449668 2 N pz 18 0.410176 2 N pz 2 -0.392096 1 C s 15 -0.306600 2 N s 5 -0.239175 1 C pz 7 -0.212329 1 C px center of mass -------------- x = 0.02882758 y = -0.01056255 z = 0.02675242 moments of inertia (a.u.) ------------------ 37.417329627191 0.157050571928 -9.707022675539 0.157050571928 40.697981053511 0.491810302056 -9.707022675539 0.491810302056 3.295834850231 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.056364 -0.222531 -0.222531 0.388697 1 0 1 0 0.005434 0.073989 0.073989 -0.142545 1 0 0 1 -1.017790 0.043075 0.043075 -1.103941 2 2 0 0 -8.546491 -5.100819 -5.100819 1.655147 2 1 1 0 0.004447 0.043535 0.043535 -0.082623 2 1 0 1 -0.390032 -2.626794 -2.626794 4.863556 2 0 2 0 -8.477170 -4.241236 -4.241236 0.005302 2 0 1 1 0.020718 0.135294 0.135294 -0.249871 2 0 0 2 -7.314475 -15.172433 -15.172433 23.030390 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.354138 0.007334 -0.981463 -0.036668 0.001430 -0.008579 2 N 0.359099 -0.026669 1.105002 0.018363 -0.000696 -0.002112 3 H -0.000163 0.000133 -2.950181 0.018304 -0.000735 0.010691 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896819 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 198.0 Time prior to 1st pass: 198.0 #quartets = 3.070D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8841998426 -1.17D+02 2.73D-03 2.66D-03 198.4 d= 0,ls=0.0,diis 2 -92.8845732233 -3.73D-04 9.17D-04 2.86D-04 198.4 d= 0,ls=0.0,diis 3 -92.8845630576 1.02D-05 6.18D-04 4.04D-04 198.4 d= 0,ls=0.0,diis 4 -92.8845938678 -3.08D-05 2.29D-04 1.16D-04 198.4 d= 0,ls=0.0,diis 5 -92.8846069394 -1.31D-05 1.53D-05 4.64D-08 198.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8846069512 -1.18D-08 2.41D-06 2.23D-09 198.5 d= 0,ls=0.0,diis 7 -92.8846069517 -4.87D-10 6.47D-07 5.57D-11 198.5 Total DFT energy = -92.884606951683 One electron energy = -171.744445855387 Coulomb energy = 67.669719178173 Exchange-Corr. energy = -12.543991466280 Nuclear repulsion energy = 23.734111191812 Numeric. integr. density = 13.999999514839 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428414D+01 MO Center= 2.5D-01, -1.8D-02, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984763 2 N s Vector 2 Occ=2.000000D+00 E=-1.018007D+01 MO Center= -2.9D-01, 6.4D-03, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984614 1 C s Vector 3 Occ=2.000000D+00 E=-9.478145D-01 MO Center= 4.3D-02, -8.8D-03, 8.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546227 2 N s 10 -0.192501 2 N s 11 0.193241 2 N s 2 0.175928 1 C s 5 0.175720 1 C pz 14 -0.175071 2 N pz 6 0.164928 1 C s 1 -0.155072 1 C s Vector 4 Occ=2.000000D+00 E=-5.848716D-01 MO Center= -1.4D-01, 2.9D-03, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418782 1 C s 5 -0.305624 1 C pz 15 -0.283847 2 N s 19 0.283075 3 H s 20 0.166648 3 H s 9 -0.158218 1 C pz Vector 5 Occ=2.000000D+00 E=-3.823417D-01 MO Center= 2.2D-01, -1.6D-02, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466223 2 N s 12 0.340031 2 N px 16 0.297848 2 N px 6 -0.233254 1 C s 5 -0.207134 1 C pz 7 0.190776 1 C px 3 0.167938 1 C px 14 0.157320 2 N pz Vector 6 Occ=2.000000D+00 E=-3.646663D-01 MO Center= -8.2D-04, -7.0D-03, 4.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.382997 2 N py 4 0.356700 1 C py 17 0.344425 2 N py 8 0.322187 1 C py Vector 7 Occ=2.000000D+00 E=-3.503940D-01 MO Center= -6.3D-02, -5.9D-03, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.400456 2 N pz 15 0.340289 2 N s 18 0.340674 2 N pz 3 -0.321251 1 C px 7 -0.257328 1 C px Vector 8 Occ=0.000000D+00 E=-4.293501D-02 MO Center= -1.7D-01, 1.1D-03, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.701178 1 C s 20 -0.612070 3 H s 16 0.472811 2 N px 7 -0.379939 1 C px 12 0.364152 2 N px 3 -0.296411 1 C px 19 -0.184895 3 H s 9 -0.161602 1 C pz 18 -0.161440 2 N pz Vector 9 Occ=0.000000D+00 E= 2.657980D-02 MO Center= -6.6D-02, -4.0D-03, -7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671289 1 C py 17 -0.628828 2 N py 13 -0.399139 2 N py 4 0.390932 1 C py Vector 10 Occ=0.000000D+00 E= 1.634978D-01 MO Center= 1.8D-02, -1.5D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.777880 3 H s 6 -1.461795 1 C s 9 0.689429 1 C pz 7 -0.645712 1 C px 18 -0.373760 2 N pz 5 0.301265 1 C pz 16 0.283293 2 N px 15 0.247447 2 N s 3 -0.212994 1 C px 14 -0.163430 2 N pz Vector 11 Occ=0.000000D+00 E= 3.463272D-01 MO Center= -1.7D-01, 1.6D-03, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.536605 2 N s 9 -2.233083 1 C pz 6 -1.730174 1 C s 18 -0.960509 2 N pz 20 -0.943761 3 H s 7 -0.893016 1 C px 16 -0.608689 2 N px Vector 12 Occ=0.000000D+00 E= 6.966606D-01 MO Center= -3.2D-01, 7.6D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068486 1 C py 4 1.050362 1 C py Vector 13 Occ=0.000000D+00 E= 7.256013D-01 MO Center= -6.0D-01, 1.7D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.026508 1 C px 7 -0.958555 1 C px 9 0.800587 1 C pz 20 0.541578 3 H s 15 -0.410942 2 N s 16 0.267475 2 N px 6 0.241481 1 C s 18 0.224200 2 N pz 5 -0.171741 1 C pz 2 -0.161999 1 C s Vector 14 Occ=0.000000D+00 E= 8.105345D-01 MO Center= -2.6D-01, 6.4D-03, -8.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.226744 1 C pz 19 0.909289 3 H s 5 -0.611177 1 C pz 6 -0.600916 1 C s 14 -0.261293 2 N pz 18 -0.255183 2 N pz 3 -0.224926 1 C px 15 -0.207514 2 N s 12 0.204737 2 N px Vector 15 Occ=0.000000D+00 E= 9.242466D-01 MO Center= 5.7D-02, -7.1D-03, -4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.085539 1 C s 20 -1.050184 3 H s 18 1.023869 2 N pz 5 0.916276 1 C pz 19 0.771862 3 H s 15 -0.708306 2 N s 16 0.383813 2 N px 9 -0.336834 1 C pz 2 0.327791 1 C s 7 0.211834 1 C px Vector 16 Occ=0.000000D+00 E= 1.130906D+00 MO Center= 2.6D-01, -1.9D-02, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.190537 2 N py 13 -1.041615 2 N py 8 -0.460319 1 C py Vector 17 Occ=0.000000D+00 E= 1.140880D+00 MO Center= 4.3D-01, -2.5D-02, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.996571 2 N px 12 -0.905784 2 N px 6 0.769245 1 C s 14 -0.536460 2 N pz 18 0.504387 2 N pz 9 0.497626 1 C pz 2 -0.340856 1 C s 15 -0.339004 2 N s 5 -0.278610 1 C pz center of mass -------------- x = -0.00091807 y = -0.01273505 z = -0.02894674 moments of inertia (a.u.) ------------------ 33.472324253269 0.312146949811 -12.958589552056 0.312146949811 40.307838743492 0.630101815794 -12.958589552056 0.630101815794 6.864313680499 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.060753 -0.023795 -0.023795 -0.013163 1 0 1 0 0.006552 0.089205 0.089205 -0.171858 1 0 0 1 -0.969713 0.443122 0.443122 -1.855957 2 2 0 0 -8.685882 -6.055252 -6.055252 3.424623 2 1 1 0 0.009508 0.082699 0.082699 -0.155890 2 1 0 1 -0.569645 -3.524345 -3.524345 6.479045 2 0 2 0 -8.519660 -4.264524 -4.264524 0.009388 2 0 1 1 0.027926 0.169093 0.169093 -0.310259 2 0 0 2 -7.215956 -14.136125 -14.136125 21.056293 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.555387 0.012031 -0.964813 -0.046851 0.001632 0.025001 2 N 0.474176 -0.034887 0.983289 0.017649 -0.000566 -0.020474 3 H -0.000073 0.000164 -2.950102 0.029202 -0.001066 -0.004527 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 4 energy= -92.884607 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 198.8 Time prior to 1st pass: 198.8 #quartets = 3.070D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8669257794 -1.16D+02 4.11D-03 5.68D-03 199.2 d= 0,ls=0.0,diis 2 -92.8676719997 -7.46D-04 1.52D-03 8.29D-04 199.2 d= 0,ls=0.0,diis 3 -92.8676493297 2.27D-05 1.02D-03 1.10D-03 199.3 d= 0,ls=0.0,diis 4 -92.8677346570 -8.53D-05 3.81D-04 3.06D-04 199.3 d= 0,ls=0.0,diis 5 -92.8677694919 -3.48D-05 2.82D-05 1.51D-07 199.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8677695306 -3.87D-08 4.08D-06 4.71D-09 199.4 d= 0,ls=0.0,diis 7 -92.8677695320 -1.33D-09 8.00D-07 9.03D-11 199.4 Total DFT energy = -92.867769531963 One electron energy = -171.386797132655 Coulomb energy = 67.480218524212 Exchange-Corr. energy = -12.521392942582 Nuclear repulsion energy = 23.560202019062 Numeric. integr. density = 13.999999320089 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428902D+01 MO Center= 3.1D-01, -2.2D-02, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.018313D+01 MO Center= -4.0D-01, 8.8D-03, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984681 1 C s Vector 3 Occ=2.000000D+00 E=-9.518125D-01 MO Center= 3.8D-02, -1.0D-02, 3.8D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531958 2 N s 11 0.193852 2 N s 10 -0.191565 2 N s 2 0.175599 1 C s 6 0.164307 1 C s 14 -0.159217 2 N pz 1 -0.153607 1 C s 5 0.153395 1 C pz Vector 4 Occ=2.000000D+00 E=-5.650531D-01 MO Center= -1.8D-01, 3.3D-03, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433948 1 C s 15 -0.346543 2 N s 5 -0.297204 1 C pz 19 0.272281 3 H s 20 0.177253 3 H s 9 -0.156084 1 C pz Vector 5 Occ=2.000000D+00 E=-3.887412D-01 MO Center= 2.2D-01, -1.8D-02, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466347 2 N s 12 0.353517 2 N px 16 0.310776 2 N px 6 -0.266325 1 C s 5 -0.213592 1 C pz 7 0.173734 1 C px Vector 6 Occ=2.000000D+00 E=-3.654121D-01 MO Center= -9.6D-03, -8.3D-03, 2.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.386903 2 N py 4 0.351212 1 C py 17 0.352674 2 N py 8 0.316226 1 C py Vector 7 Occ=2.000000D+00 E=-3.451626D-01 MO Center= -8.8D-02, -6.6D-03, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411882 2 N pz 18 0.357700 2 N pz 3 -0.335703 1 C px 15 0.318195 2 N s 7 -0.254047 1 C px 6 0.181648 1 C s Vector 8 Occ=0.000000D+00 E=-6.735676D-02 MO Center= -1.5D-01, -7.4D-04, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681205 1 C s 20 -0.592438 3 H s 16 0.428994 2 N px 12 0.343339 2 N px 7 -0.305316 1 C px 3 -0.268609 1 C px 18 -0.229240 2 N pz 19 -0.204148 3 H s 14 -0.164945 2 N pz Vector 9 Occ=0.000000D+00 E= 2.459704D-02 MO Center= -1.1D-01, -3.9D-03, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669320 1 C py 17 -0.619435 2 N py 4 0.396498 1 C py 13 -0.396553 2 N py Vector 10 Occ=0.000000D+00 E= 1.585735D-01 MO Center= -1.7D-02, -8.5D-04, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.717672 3 H s 6 -1.211913 1 C s 9 0.838677 1 C pz 7 -0.626321 1 C px 18 -0.361660 2 N pz 5 0.339460 1 C pz 16 0.282223 2 N px 3 -0.220436 1 C px 14 -0.151614 2 N pz Vector 11 Occ=0.000000D+00 E= 3.419143D-01 MO Center= -4.0D-01, 9.0D-03, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.434657 2 N s 6 -1.984395 1 C s 9 -1.821554 1 C pz 7 -1.199847 1 C px 18 -0.862487 2 N pz 16 -0.709191 2 N px 20 -0.322152 3 H s Vector 12 Occ=0.000000D+00 E= 6.980666D-01 MO Center= -4.3D-01, 1.0D-02, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068014 1 C py 4 1.050171 1 C py Vector 13 Occ=0.000000D+00 E= 7.356271D-01 MO Center= -7.1D-01, 1.9D-02, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.992821 1 C px 7 -0.957054 1 C px 9 0.876762 1 C pz 20 0.527751 3 H s 15 -0.306721 2 N s 5 -0.286147 1 C pz 16 0.287333 2 N px 2 -0.168123 1 C s 6 0.161182 1 C s 18 0.151016 2 N pz Vector 14 Occ=0.000000D+00 E= 8.358682D-01 MO Center= -1.5D-01, 1.9D-03, -8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.965618 3 H s 6 -0.756837 1 C s 9 0.700310 1 C pz 5 -0.546178 1 C pz 18 -0.399033 2 N pz 3 -0.343546 1 C px 16 -0.337112 2 N px 20 -0.260928 3 H s 14 -0.258369 2 N pz 15 0.249070 2 N s Vector 15 Occ=0.000000D+00 E= 8.807132D-01 MO Center= 1.2D-03, -5.2D-03, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.140950 3 H s 6 -1.013751 1 C s 5 -0.928967 1 C pz 18 -0.780309 2 N pz 19 -0.753894 3 H s 9 0.575453 1 C pz 15 0.535645 2 N s 16 -0.433688 2 N px 2 -0.252857 1 C s 3 -0.233889 1 C px Vector 16 Occ=0.000000D+00 E= 1.126697D+00 MO Center= 3.1D-01, -2.3D-02, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.189215 2 N py 13 -1.040708 2 N py 8 -0.460272 1 C py Vector 17 Occ=0.000000D+00 E= 1.135255D+00 MO Center= 4.9D-01, -3.0D-02, 5.4D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.958675 2 N px 12 -0.857272 2 N px 6 0.783533 1 C s 18 0.698026 2 N pz 14 -0.646573 2 N pz 9 0.435091 1 C pz 15 -0.393059 2 N s 5 -0.246330 1 C pz 2 -0.190089 1 C s center of mass -------------- x = -0.03239922 y = -0.01445672 z = -0.08365573 moments of inertia (a.u.) ------------------ 28.947118662500 0.505246534000 -15.111480905821 0.505246534000 40.306922831445 0.720071873715 -15.111480905821 0.720071873715 11.405206504836 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.050124 0.194149 0.194149 -0.438422 1 0 1 0 0.006916 0.100977 0.100977 -0.195037 1 0 0 1 -0.909802 0.842370 0.842370 -2.594542 2 2 0 0 -8.930629 -7.317772 -7.317772 5.704915 2 1 1 0 0.017456 0.131858 0.131858 -0.246260 2 1 0 1 -0.754406 -4.172952 -4.172952 7.591499 2 0 2 0 -8.595082 -4.304626 -4.304626 0.014170 2 0 1 1 0.034275 0.189172 0.189172 -0.344069 2 0 0 2 -7.101216 -12.986954 -12.986954 18.872691 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.748329 0.016729 -0.927575 -0.059265 0.001928 0.047678 2 N 0.578784 -0.042243 0.845838 0.018167 -0.000526 -0.026296 3 H 0.000065 0.000288 -2.949954 0.041098 -0.001402 -0.021383 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.867770 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 199.6 Time prior to 1st pass: 199.6 #quartets = 3.071D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8456079995 -1.16D+02 5.57D-03 9.94D-03 199.7 d= 0,ls=0.0,diis 2 -92.8468423059 -1.23D-03 2.30D-03 1.76D-03 199.8 d= 0,ls=0.0,diis 3 -92.8467857641 5.65D-05 1.47D-03 2.41D-03 199.8 d= 0,ls=0.0,diis 4 -92.8469879612 -2.02D-04 5.38D-04 5.46D-04 199.9 d= 0,ls=0.0,diis 5 -92.8470510605 -6.31D-05 4.85D-05 4.87D-07 199.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8470511786 -1.18D-07 6.89D-06 1.38D-08 199.9 d= 0,ls=0.0,diis 7 -92.8470511824 -3.80D-09 1.08D-06 1.91D-10 200.0 Total DFT energy = -92.847051182411 One electron energy = -171.290270909804 Coulomb energy = 67.423131388397 Exchange-Corr. energy = -12.505832815957 Nuclear repulsion energy = 23.525921154953 Numeric. integr. density = 13.999999944278 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429232D+01 MO Center= 3.7D-01, -2.8D-02, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984752 2 N s Vector 2 Occ=2.000000D+00 E=-1.018482D+01 MO Center= -4.7D-01, 1.0D-02, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984732 1 C s Vector 3 Occ=2.000000D+00 E=-9.609920D-01 MO Center= 4.5D-02, -1.3D-02, -3.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524657 2 N s 11 0.193784 2 N s 10 -0.191256 2 N s 2 0.175046 1 C s 3 0.162118 1 C px 6 0.156766 1 C s 1 -0.152598 1 C s Vector 4 Occ=2.000000D+00 E=-5.425662D-01 MO Center= -1.9D-01, 2.4D-03, -8.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.440598 1 C s 15 -0.400969 2 N s 5 -0.288083 1 C pz 19 0.259044 3 H s 20 0.192323 3 H s 9 -0.159609 1 C pz Vector 5 Occ=2.000000D+00 E=-3.955685D-01 MO Center= 2.4D-01, -2.1D-02, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468424 2 N s 12 0.361219 2 N px 16 0.316235 2 N px 6 -0.302879 1 C s 5 -0.213817 1 C pz 7 0.152415 1 C px Vector 6 Occ=2.000000D+00 E=-3.687916D-01 MO Center= 8.2D-04, -1.1D-02, 6.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391332 2 N py 17 0.360032 2 N py 4 0.346656 1 C py 8 0.307475 1 C py Vector 7 Occ=2.000000D+00 E=-3.406583D-01 MO Center= -1.1D-01, -7.9D-03, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402929 2 N pz 18 0.363816 2 N pz 3 -0.350495 1 C px 15 0.282836 2 N s 6 0.277955 1 C s 7 -0.237625 1 C px Vector 8 Occ=0.000000D+00 E=-8.409118D-02 MO Center= -1.1D-01, -3.8D-03, -4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.647623 1 C s 20 -0.601276 3 H s 16 0.373989 2 N px 12 0.304863 2 N px 18 -0.299440 2 N pz 7 -0.246999 1 C px 3 -0.236004 1 C px 14 -0.231880 2 N pz 19 -0.221787 3 H s Vector 9 Occ=0.000000D+00 E= 2.644546D-02 MO Center= -1.4D-01, -4.7D-03, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.673071 1 C py 17 -0.614505 2 N py 4 0.401568 1 C py 13 -0.393699 2 N py Vector 10 Occ=0.000000D+00 E= 1.374460D-01 MO Center= -7.8D-02, -4.7D-04, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.512363 3 H s 6 -0.918091 1 C s 9 0.913075 1 C pz 7 -0.534740 1 C px 5 0.374254 1 C pz 18 -0.362296 2 N pz 16 0.267251 2 N px 3 -0.210860 1 C px 14 -0.153447 2 N pz Vector 11 Occ=0.000000D+00 E= 3.459012D-01 MO Center= -5.6D-01, 1.4D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.415253 2 N s 6 2.205800 1 C s 7 1.511189 1 C px 9 1.437494 1 C pz 16 0.812059 2 N px 18 0.753860 2 N pz Vector 12 Occ=0.000000D+00 E= 6.989329D-01 MO Center= -5.1D-01, 1.2D-02, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066522 1 C py 4 1.049262 1 C py Vector 13 Occ=0.000000D+00 E= 7.433449D-01 MO Center= -8.1D-01, 2.1D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.947151 1 C px 7 -0.931888 1 C px 9 0.920340 1 C pz 20 0.591923 3 H s 5 -0.436605 1 C pz 16 0.275543 2 N px 2 -0.185058 1 C s 15 -0.185495 2 N s Vector 14 Occ=0.000000D+00 E= 8.474592D-01 MO Center= -1.1D-02, -5.0D-03, -7.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.155995 3 H s 6 -0.964186 1 C s 5 -0.827224 1 C pz 19 -0.808276 3 H s 9 0.587145 1 C pz 18 -0.579514 2 N pz 16 -0.475236 2 N px 15 0.442276 2 N s 3 -0.377352 1 C px Vector 15 Occ=0.000000D+00 E= 8.690445D-01 MO Center= -5.0D-02, -3.7D-03, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.949184 3 H s 6 0.912557 1 C s 15 -0.609055 2 N s 16 0.583459 2 N px 5 0.576598 1 C pz 18 0.535612 2 N pz 9 -0.467287 1 C pz 3 0.387008 1 C px 20 0.373184 3 H s 7 0.296771 1 C px Vector 16 Occ=0.000000D+00 E= 1.123550D+00 MO Center= 3.8D-01, -2.8D-02, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191880 2 N py 13 -1.039779 2 N py 8 -0.467978 1 C py Vector 17 Occ=0.000000D+00 E= 1.130550D+00 MO Center= 3.9D-01, -3.0D-02, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.219894 2 N pz 14 -1.002575 2 N pz 7 0.449366 1 C px 6 0.422620 1 C s 16 0.378084 2 N px 15 -0.372013 2 N s 12 -0.293628 2 N px 2 0.210679 1 C s 3 -0.187433 1 C px 19 -0.163057 3 H s center of mass -------------- x = -0.03638251 y = -0.01848099 z = -0.13416499 moments of inertia (a.u.) ------------------ 23.469870780335 0.734787795551 -15.642860739768 0.734787795551 39.827105089948 0.761872381661 -15.642860739768 0.761872381661 16.423978620000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.040845 0.225790 0.225790 -0.492425 1 0 1 0 0.007602 0.128509 0.128509 -0.249417 1 0 0 1 -0.848977 1.213735 1.213735 -3.276446 2 2 0 0 -9.270640 -8.741537 -8.741537 8.212434 2 1 1 0 0.030504 0.194381 0.194381 -0.358257 2 1 0 1 -0.915271 -4.400938 -4.400938 7.886604 2 0 2 0 -8.663940 -4.342617 -4.342617 0.021295 2 0 1 1 0.040043 0.193862 0.193862 -0.347680 2 0 0 2 -6.916091 -11.596919 -11.596919 16.277746 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.895399 0.019282 -0.849196 -0.050099 0.001324 0.081682 2 N 0.697137 -0.052186 0.681242 0.000086 0.000321 -0.045599 3 H 0.000014 0.000195 -2.949968 0.050013 -0.001645 -0.036083 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.847051 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 200.2 Time prior to 1st pass: 200.2 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8223177037 -1.16D+02 7.11D-03 1.60D-02 200.3 d= 0,ls=0.0,diis 2 -92.8241687775 -1.85D-03 3.38D-03 3.62D-03 200.3 d= 0,ls=0.0,diis 3 -92.8239967777 1.72D-04 2.13D-03 5.43D-03 200.3 d= 0,ls=0.0,diis 4 -92.8245014144 -5.05D-04 7.24D-04 8.16D-04 200.4 d= 0,ls=0.0,diis 5 -92.8245986647 -9.73D-05 8.07D-05 1.38D-06 200.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8245990015 -3.37D-07 1.29D-05 4.45D-08 200.4 d= 0,ls=0.0,diis 7 -92.8245990129 -1.14D-08 1.98D-06 6.04D-10 200.5 Total DFT energy = -92.824599012866 One electron energy = -170.990168217425 Coulomb energy = 67.256507267798 Exchange-Corr. energy = -12.484856487145 Nuclear repulsion energy = 23.393918423906 Numeric. integr. density = 13.999999403107 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429807D+01 MO Center= 4.2D-01, -3.3D-02, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984763 2 N s Vector 2 Occ=2.000000D+00 E=-1.018786D+01 MO Center= -5.4D-01, 1.1D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984771 1 C s Vector 3 Occ=2.000000D+00 E=-9.689938D-01 MO Center= 5.1D-02, -1.5D-02, -4.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524640 2 N s 11 0.193060 2 N s 10 -0.191165 2 N s 3 0.183667 1 C px 2 0.173301 1 C s 12 -0.156084 2 N px 1 -0.150571 1 C s Vector 4 Occ=2.000000D+00 E=-5.212372D-01 MO Center= -1.8D-01, 3.0D-04, -7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.445670 2 N s 6 0.433150 1 C s 5 -0.275796 1 C pz 19 0.244660 3 H s 20 0.209758 3 H s 9 -0.165458 1 C pz Vector 5 Occ=2.000000D+00 E=-4.039194D-01 MO Center= 2.7D-01, -2.5D-02, 8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483056 2 N s 12 0.360767 2 N px 6 -0.340908 1 C s 16 0.309356 2 N px 5 -0.210457 1 C pz Vector 6 Occ=2.000000D+00 E=-3.714638D-01 MO Center= 1.7D-02, -1.4D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396122 2 N py 17 0.369241 2 N py 4 0.340825 1 C py 8 0.298744 1 C py Vector 7 Occ=2.000000D+00 E=-3.353848D-01 MO Center= -1.8D-01, -7.1D-03, 5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.385275 1 C s 14 -0.369254 2 N pz 3 0.366979 1 C px 18 -0.351767 2 N pz 15 -0.221011 2 N s 7 0.218695 1 C px Vector 8 Occ=0.000000D+00 E=-9.719360D-02 MO Center= -4.6D-02, -7.1D-03, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.625846 3 H s 6 0.592732 1 C s 18 -0.364130 2 N pz 16 0.306590 2 N px 14 -0.290273 2 N pz 12 0.253339 2 N px 19 -0.238871 3 H s 3 -0.199276 1 C px 7 -0.197639 1 C px Vector 9 Occ=0.000000D+00 E= 2.587122D-02 MO Center= -1.7D-01, -5.4D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.672226 1 C py 17 -0.604955 2 N py 4 0.408683 1 C py 13 -0.390483 2 N py Vector 10 Occ=0.000000D+00 E= 1.051965D-01 MO Center= -1.6D-01, 1.5D-04, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.246792 3 H s 9 0.906813 1 C pz 6 -0.663429 1 C s 7 -0.425325 1 C px 5 0.405142 1 C pz 18 -0.375570 2 N pz 16 0.220483 2 N px 3 -0.189010 1 C px 14 -0.169982 2 N pz Vector 11 Occ=0.000000D+00 E= 3.549774D-01 MO Center= -6.6D-01, 1.7D-02, -5.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.398408 2 N s 6 2.311555 1 C s 7 1.763061 1 C px 9 1.085379 1 C pz 16 0.925754 2 N px 18 0.618902 2 N pz 20 -0.420781 3 H s Vector 12 Occ=0.000000D+00 E= 7.003496D-01 MO Center= -5.9D-01, 1.3D-02, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065691 1 C py 4 1.048087 1 C py Vector 13 Occ=0.000000D+00 E= 7.463868D-01 MO Center= -8.2D-01, 2.0D-02, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.026509 1 C pz 7 -0.829791 1 C px 3 0.821682 1 C px 20 0.786594 3 H s 5 -0.636269 1 C pz 16 0.227345 2 N px 19 -0.206123 3 H s 2 -0.183964 1 C s Vector 14 Occ=0.000000D+00 E= 8.265808D-01 MO Center= -1.3D-01, -2.7D-03, -6.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.024428 1 C s 20 -0.947705 3 H s 5 0.728107 1 C pz 3 0.683036 1 C px 19 0.645132 3 H s 16 0.618119 2 N px 9 -0.520146 1 C pz 18 0.471221 2 N pz 15 -0.456980 2 N s 7 -0.152580 1 C px Vector 15 Occ=0.000000D+00 E= 8.830566D-01 MO Center= 1.5D-02, -6.0D-03, -9.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.059366 3 H s 6 -0.740169 1 C s 15 0.732135 2 N s 16 -0.653190 2 N px 20 -0.629693 3 H s 18 -0.507322 2 N pz 5 -0.488981 1 C pz 7 -0.457785 1 C px 9 0.333510 1 C pz 3 -0.287653 1 C px Vector 16 Occ=0.000000D+00 E= 1.112256D+00 MO Center= 3.6D-01, -3.1D-02, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.218763 2 N pz 14 -1.012865 2 N pz 7 0.442287 1 C px 9 -0.245379 1 C pz 15 -0.231000 2 N s 12 0.207755 2 N px 6 0.197952 1 C s 16 -0.185559 2 N px 19 -0.158921 3 H s Vector 17 Occ=0.000000D+00 E= 1.118712D+00 MO Center= 4.3D-01, -3.3D-02, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.192231 2 N py 13 -1.038505 2 N py 8 -0.472512 1 C py center of mass -------------- x = -0.03936614 y = -0.02243650 z = -0.17741222 moments of inertia (a.u.) ------------------ 18.216438913063 0.975692438782 -14.659254640476 0.975692438782 39.731047188053 0.734957822444 -14.659254640476 0.734957822444 21.604167808438 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019742 0.256593 0.256593 -0.532929 1 0 1 0 0.007657 0.155240 0.155240 -0.302824 1 0 0 1 -0.789037 1.535617 1.535617 -3.860272 2 2 0 0 -9.703156 -10.251396 -10.251396 10.799636 2 1 1 0 0.046547 0.261195 0.261195 -0.475842 2 1 0 1 -0.986347 -4.204895 -4.204895 7.423443 2 0 2 0 -8.753424 -4.391303 -4.391303 0.029183 2 0 1 1 0.040998 0.177478 0.177478 -0.313958 2 0 0 2 -6.694021 -10.260880 -10.260880 13.827739 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.024471 0.021245 -0.743989 -0.036834 0.000649 0.091705 2 N 0.801997 -0.061499 0.507667 -0.014476 0.000975 -0.046592 3 H -0.000081 0.000195 -2.950006 0.051310 -0.001624 -0.045114 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.824599 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 200.7 Time prior to 1st pass: 200.7 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7996661972 -1.16D+02 8.38D-03 2.27D-02 200.9 d= 0,ls=0.0,diis 2 -92.8021167977 -2.45D-03 4.44D-03 6.30D-03 200.9 d= 0,ls=0.0,diis 3 -92.8018456893 2.71D-04 2.77D-03 9.24D-03 201.0 d= 0,ls=0.0,diis 4 -92.8027437870 -8.98D-04 9.20D-04 1.06D-03 201.0 d= 0,ls=0.0,diis 5 -92.8028744112 -1.31D-04 1.28D-04 3.32D-06 201.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8028752608 -8.50D-07 2.35D-05 1.19D-07 201.1 d= 0,ls=0.0,diis 7 -92.8028752911 -3.03D-08 4.25D-06 2.14D-09 201.1 Total DFT energy = -92.802875291102 One electron energy = -170.593517355505 Coulomb energy = 67.038910433193 Exchange-Corr. energy = -12.463076249153 Nuclear repulsion energy = 23.214807880363 Numeric. integr. density = 14.000000192188 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430467D+01 MO Center= 4.6D-01, -3.6D-02, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984737 2 N s Vector 2 Occ=2.000000D+00 E=-1.019123D+01 MO Center= -6.1D-01, 1.2D-02, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984776 1 C s Vector 3 Occ=2.000000D+00 E=-9.760835D-01 MO Center= 4.9D-02, -1.7D-02, -7.0D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530032 2 N s 3 0.198645 1 C px 10 -0.191433 2 N s 11 0.192088 2 N s 12 -0.171890 2 N px 2 0.170833 1 C s Vector 4 Occ=2.000000D+00 E=-5.007958D-01 MO Center= -1.5D-01, -2.7D-03, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469253 2 N s 6 -0.407184 1 C s 5 0.261992 1 C pz 19 -0.230174 3 H s 20 -0.229647 3 H s 9 0.172726 1 C pz 14 0.169527 2 N pz Vector 5 Occ=2.000000D+00 E=-4.143294D-01 MO Center= 2.9D-01, -2.7D-02, 9.0D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.504880 2 N s 6 -0.380095 1 C s 12 0.352675 2 N px 16 0.290346 2 N px 5 -0.195739 1 C pz 20 0.152729 3 H s Vector 6 Occ=2.000000D+00 E=-3.737395D-01 MO Center= 2.8D-02, -1.6D-02, -2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.401024 2 N py 17 0.379180 2 N py 4 0.334492 1 C py 8 0.289938 1 C py Vector 7 Occ=2.000000D+00 E=-3.295083D-01 MO Center= -2.8D-01, -3.8D-03, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489844 1 C s 3 -0.381618 1 C px 18 0.316231 2 N pz 14 0.314031 2 N pz 12 0.212118 2 N px 7 -0.198731 1 C px 16 0.188195 2 N px 15 0.150188 2 N s Vector 8 Occ=0.000000D+00 E=-1.066551D-01 MO Center= 1.8D-02, -9.4D-03, -6.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.675563 3 H s 6 -0.521944 1 C s 18 0.410635 2 N pz 14 0.330535 2 N pz 19 0.258055 3 H s 16 -0.228193 2 N px 12 -0.191820 2 N px 3 0.156568 1 C px 7 0.151423 1 C px Vector 9 Occ=0.000000D+00 E= 2.438324D-02 MO Center= -2.1D-01, -5.4D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669153 1 C py 17 -0.593419 2 N py 4 0.416874 1 C py 13 -0.386894 2 N py Vector 10 Occ=0.000000D+00 E= 6.840125D-02 MO Center= -2.5D-01, 8.5D-04, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.956343 3 H s 9 0.859197 1 C pz 6 -0.449202 1 C s 5 0.433951 1 C pz 18 -0.402215 2 N pz 7 -0.323631 1 C px 14 -0.202771 2 N pz 3 -0.158842 1 C px 16 0.156241 2 N px Vector 11 Occ=0.000000D+00 E= 3.665429D-01 MO Center= -7.2D-01, 1.8D-02, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.379880 2 N s 6 2.328349 1 C s 7 1.945615 1 C px 16 1.032982 2 N px 9 0.766985 1 C pz 20 -0.531988 3 H s 18 0.450349 2 N pz 12 0.171720 2 N px Vector 12 Occ=0.000000D+00 E= 7.022797D-01 MO Center= -6.5D-01, 1.4D-02, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065228 1 C py 4 1.046623 1 C py Vector 13 Occ=0.000000D+00 E= 7.394528D-01 MO Center= -6.9D-01, 1.5D-02, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.103383 1 C pz 20 0.974206 3 H s 5 -0.781168 1 C pz 7 -0.624783 1 C px 3 0.608974 1 C px 19 -0.417424 3 H s 16 0.176998 2 N px Vector 14 Occ=0.000000D+00 E= 8.207388D-01 MO Center= -3.0D-01, 2.2D-04, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.065836 1 C s 3 0.944622 1 C px 16 0.797686 2 N px 5 0.592966 1 C pz 20 -0.561541 3 H s 15 -0.555429 2 N s 9 -0.397769 1 C pz 18 0.398405 2 N pz 19 0.331209 3 H s 7 -0.244850 1 C px Vector 15 Occ=0.000000D+00 E= 8.760874D-01 MO Center= -9.5D-02, -4.4D-04, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.133939 3 H s 20 -0.836540 3 H s 15 0.680238 2 N s 7 -0.591507 1 C px 16 -0.525853 2 N px 18 -0.440610 2 N pz 5 -0.431720 1 C pz 6 -0.388371 1 C s 9 0.345656 1 C pz 2 -0.249231 1 C s Vector 16 Occ=0.000000D+00 E= 1.097374D+00 MO Center= 4.4D-01, -3.5D-02, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.125942 2 N pz 14 -1.000820 2 N pz 9 -0.356192 1 C pz 16 -0.350573 2 N px 7 0.316142 1 C px 12 0.283758 2 N px 6 0.258732 1 C s 2 -0.163683 1 C s Vector 17 Occ=0.000000D+00 E= 1.113190D+00 MO Center= 4.7D-01, -3.6D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191492 2 N py 13 -1.037125 2 N py 8 -0.475851 1 C py center of mass -------------- x = -0.05650020 y = -0.02474050 z = -0.20186488 moments of inertia (a.u.) ------------------ 13.669518634371 1.182393998362 -12.087865897174 1.182393998362 39.899915230180 0.623799851990 -12.087865897174 0.623799851990 26.338365811939 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.011970 0.388199 0.388199 -0.764428 1 0 1 0 0.006910 0.170401 0.170401 -0.333891 1 0 0 1 -0.744344 1.722914 1.722914 -4.190172 2 2 0 0 -10.184216 -11.684176 -11.684176 13.184137 2 1 1 0 0.062886 0.317557 0.317557 -0.572228 2 1 0 1 -0.926549 -3.562075 -3.562075 6.197601 2 0 2 0 -8.850433 -4.442842 -4.442842 0.035252 2 0 1 1 0.035201 0.140010 0.140010 -0.244819 2 0 0 2 -6.446076 -9.060364 -9.060364 11.674652 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.144688 0.023211 -0.601571 -0.017743 -0.000133 0.085561 2 N 0.871966 -0.067633 0.338441 -0.026161 0.001396 -0.034116 3 H -0.000059 0.000276 -2.949836 0.043904 -0.001263 -0.051445 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.802875 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 201.3 Time prior to 1st pass: 201.3 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7828297254 -1.16D+02 9.27D-03 2.86D-02 201.4 d= 0,ls=0.0,diis 2 -92.7857830406 -2.95D-03 5.22D-03 9.29D-03 201.5 d= 0,ls=0.0,diis 3 -92.7855542371 2.29D-04 3.18D-03 1.21D-02 201.5 d= 0,ls=0.0,diis 4 -92.7867663196 -1.21D-03 1.07D-03 1.18D-03 201.6 d= 0,ls=0.0,diis 5 -92.7869173573 -1.51D-04 1.78D-04 6.00D-06 201.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7869189763 -1.62D-06 3.74D-05 2.28D-07 201.6 d= 0,ls=0.0,diis 7 -92.7869190397 -6.34D-08 7.72D-06 5.39D-09 201.7 Total DFT energy = -92.786919039685 One electron energy = -170.038080245492 Coulomb energy = 66.740908156621 Exchange-Corr. energy = -12.441233973268 Nuclear repulsion energy = 22.951487022454 Numeric. integr. density = 14.000000802066 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431208D+01 MO Center= 4.8D-01, -3.7D-02, 8.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984687 2 N s Vector 2 Occ=2.000000D+00 E=-1.019521D+01 MO Center= -6.6D-01, 1.3D-02, -2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984764 1 C s Vector 3 Occ=2.000000D+00 E=-9.796856D-01 MO Center= 4.2D-02, -1.7D-02, -9.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538712 2 N s 3 0.205827 1 C px 10 -0.191810 2 N s 11 0.190904 2 N s 12 -0.181853 2 N px 2 0.167613 1 C s Vector 4 Occ=2.000000D+00 E=-4.829377D-01 MO Center= -1.0D-01, -6.0D-03, -5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.465693 2 N s 6 -0.362937 1 C s 5 0.248969 1 C pz 20 -0.248852 3 H s 19 -0.218700 3 H s 14 0.208518 2 N pz 9 0.179288 1 C pz 18 0.172132 2 N pz Vector 5 Occ=2.000000D+00 E=-4.273019D-01 MO Center= 3.1D-01, -2.8D-02, -8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531520 2 N s 6 -0.422094 1 C s 12 0.336739 2 N px 16 0.261478 2 N px 20 0.171492 3 H s 5 -0.166090 1 C pz 2 -0.157904 1 C s Vector 6 Occ=2.000000D+00 E=-3.743157D-01 MO Center= 3.5D-02, -1.8D-02, -3.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.405439 2 N py 17 0.389772 2 N py 4 0.327513 1 C py 8 0.282748 1 C py Vector 7 Occ=2.000000D+00 E=-3.233241D-01 MO Center= -4.1D-01, 8.0D-04, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.575647 1 C s 3 -0.391604 1 C px 12 0.265406 2 N px 18 0.257029 2 N pz 16 0.252886 2 N px 14 0.242066 2 N pz 7 -0.184014 1 C px Vector 8 Occ=0.000000D+00 E=-1.112924D-01 MO Center= 6.9D-02, -1.0D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.738947 3 H s 6 -0.433756 1 C s 18 0.434823 2 N pz 14 0.348586 2 N pz 19 0.276896 3 H s Vector 9 Occ=0.000000D+00 E= 2.033964D-02 MO Center= -2.6D-01, -4.7D-03, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.661788 1 C py 17 -0.578637 2 N py 4 0.425805 1 C py 13 -0.382953 2 N py Vector 10 Occ=0.000000D+00 E= 3.391835D-02 MO Center= -3.4D-01, 1.2D-03, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.804274 1 C pz 20 0.674740 3 H s 5 0.456133 1 C pz 18 -0.434284 2 N pz 6 -0.282722 1 C s 14 -0.245001 2 N pz 7 -0.228788 1 C px Vector 11 Occ=0.000000D+00 E= 3.760528D-01 MO Center= -7.5D-01, 1.8D-02, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.327742 2 N s 6 2.267277 1 C s 7 2.042761 1 C px 16 1.115810 2 N px 20 -0.529282 3 H s 9 0.465306 1 C pz 18 0.258853 2 N pz 12 0.200268 2 N px Vector 12 Occ=0.000000D+00 E= 7.048787D-01 MO Center= -7.1D-01, 1.6D-02, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065475 1 C py 4 1.045248 1 C py Vector 13 Occ=0.000000D+00 E= 7.289949D-01 MO Center= -5.7D-01, 1.1D-02, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084554 1 C pz 20 1.042419 3 H s 5 -0.806942 1 C pz 19 -0.537972 3 H s 3 0.475261 1 C px 7 -0.451577 1 C px 16 0.201000 2 N px Vector 14 Occ=0.000000D+00 E= 8.058462D-01 MO Center= -3.5D-01, 5.5D-04, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.949084 1 C px 6 0.927193 1 C s 16 0.878300 2 N px 15 -0.651929 2 N s 5 0.621420 1 C pz 9 -0.512793 1 C pz 18 0.367030 2 N pz 19 -0.173021 3 H s Vector 15 Occ=0.000000D+00 E= 8.680348D-01 MO Center= -3.4D-01, 9.4D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.097322 3 H s 20 -0.952010 3 H s 7 -0.635960 1 C px 3 0.428024 1 C px 15 0.387423 2 N s 18 -0.325843 2 N pz 9 0.323373 1 C pz 5 -0.302754 1 C pz 2 -0.261480 1 C s 6 0.165161 1 C s Vector 16 Occ=0.000000D+00 E= 1.088784D+00 MO Center= 4.2D-01, -3.4D-02, 6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.041965 2 N pz 14 0.961937 2 N pz 2 0.504959 1 C s 6 -0.441997 1 C s 9 0.373654 1 C pz 16 0.372592 2 N px 12 -0.238957 2 N px 7 -0.182587 1 C px Vector 17 Occ=0.000000D+00 E= 1.106859D+00 MO Center= 4.9D-01, -3.8D-02, 9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.187738 2 N py 13 -1.035834 2 N py 8 -0.474320 1 C py center of mass -------------- x = -0.08237208 y = -0.02546956 z = -0.21773850 moments of inertia (a.u.) ------------------ 10.258955226123 1.342863068952 -8.262738910951 1.342863068952 40.502791086530 0.450991201233 -8.262738910951 0.450991201233 30.364659704959 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.042812 0.578357 0.578357 -1.113902 1 0 1 0 0.005916 0.174819 0.174819 -0.343721 1 0 0 1 -0.719985 1.842175 1.842175 -4.404336 2 2 0 0 -10.657473 -12.949976 -12.949976 15.242479 2 1 1 0 0.077307 0.360152 0.360152 -0.642998 2 1 0 1 -0.713275 -2.543359 -2.543359 4.373443 2 0 2 0 -8.945476 -4.492218 -4.492218 0.038959 2 0 1 1 0.022753 0.086885 0.086885 -0.151016 2 0 0 2 -6.203280 -8.129894 -8.129894 10.056507 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.251592 0.025299 -0.438910 -0.005922 -0.000429 0.063121 2 N 0.913672 -0.070831 0.168435 -0.022642 0.001013 -0.007079 3 H -0.000056 0.000298 -2.949926 0.028564 -0.000584 -0.056041 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.786919 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 201.8 Time prior to 1st pass: 201.8 #quartets = 3.072D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7750162476 -1.16D+02 9.58D-03 3.16D-02 202.1 d= 0,ls=0.0,diis 2 -92.7781970669 -3.18D-03 5.40D-03 1.10D-02 202.2 d= 0,ls=0.0,diis 3 -92.7781961908 8.76D-07 3.16D-03 1.20D-02 202.2 d= 0,ls=0.0,diis 4 -92.7794165163 -1.22D-03 1.11D-03 1.10D-03 202.3 d= 0,ls=0.0,diis 5 -92.7795604339 -1.44D-04 2.02D-04 7.48D-06 202.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7795624993 -2.07D-06 4.59D-05 2.73D-07 202.3 d= 0,ls=0.0,diis 7 -92.7795625859 -8.67D-08 9.49D-06 6.60D-09 202.4 Total DFT energy = -92.779562585942 One electron energy = -169.674268294736 Coulomb energy = 66.548243569671 Exchange-Corr. energy = -12.430311840336 Nuclear repulsion energy = 22.776773979458 Numeric. integr. density = 14.000000478418 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431621D+01 MO Center= 4.9D-01, -3.8D-02, -4.0D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984653 2 N s Vector 2 Occ=2.000000D+00 E=-1.019791D+01 MO Center= -7.0D-01, 1.4D-02, -1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984729 1 C s Vector 3 Occ=2.000000D+00 E=-9.819923D-01 MO Center= 2.9D-02, -1.8D-02, -1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547721 2 N s 3 0.207483 1 C px 10 -0.192387 2 N s 11 0.189643 2 N s 12 -0.187332 2 N px 2 0.164923 1 C s Vector 4 Occ=2.000000D+00 E=-4.681440D-01 MO Center= -6.7D-02, -8.5D-03, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.353344 2 N s 20 -0.286208 3 H s 14 0.259097 2 N pz 5 0.251793 1 C pz 6 -0.238677 1 C s 18 0.234144 2 N pz 19 -0.222376 3 H s 9 0.187776 1 C pz Vector 5 Occ=2.000000D+00 E=-4.412019D-01 MO Center= 3.1D-01, -3.0D-02, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.615636 2 N s 6 -0.500085 1 C s 12 0.318584 2 N px 16 0.229258 2 N px 2 -0.176561 1 C s Vector 6 Occ=2.000000D+00 E=-3.743473D-01 MO Center= 3.4D-02, -1.9D-02, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.408224 2 N py 17 0.397999 2 N py 4 0.322481 1 C py 8 0.277187 1 C py Vector 7 Occ=2.000000D+00 E=-3.180642D-01 MO Center= -5.1D-01, 4.4D-03, -2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.634101 1 C s 3 -0.395446 1 C px 12 0.300778 2 N px 16 0.298416 2 N px 18 0.182068 2 N pz 7 -0.174369 1 C px 14 0.162471 2 N pz Vector 8 Occ=0.000000D+00 E=-1.092527D-01 MO Center= 6.9D-02, -8.7D-03, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811841 3 H s 18 0.422261 2 N pz 6 -0.339412 1 C s 14 0.332618 2 N pz 19 0.293246 3 H s 15 -0.194020 2 N s 9 0.167334 1 C pz Vector 9 Occ=0.000000D+00 E= 9.519270D-03 MO Center= -3.8D-01, -2.5D-04, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.751593 1 C pz 18 -0.485877 2 N pz 5 0.460791 1 C pz 20 0.383531 3 H s 14 -0.298106 2 N pz 6 -0.157135 1 C s Vector 10 Occ=0.000000D+00 E= 1.766812D-02 MO Center= -2.9D-01, -4.3D-03, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655908 1 C py 17 -0.568043 2 N py 4 0.432841 1 C py 13 -0.379391 2 N py Vector 11 Occ=0.000000D+00 E= 3.828548D-01 MO Center= -7.7D-01, 1.7D-02, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.280809 2 N s 6 2.191398 1 C s 7 2.077816 1 C px 16 1.161254 2 N px 20 -0.460444 3 H s 12 0.218440 2 N px 9 0.177441 1 C pz Vector 12 Occ=0.000000D+00 E= 7.073427D-01 MO Center= -7.6D-01, 1.6D-02, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065780 1 C py 4 1.043871 1 C py Vector 13 Occ=0.000000D+00 E= 7.213260D-01 MO Center= -4.8D-01, 7.6D-03, -4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.071715 3 H s 9 1.001376 1 C pz 5 -0.769781 1 C pz 19 -0.619737 3 H s 3 0.444119 1 C px 7 -0.362680 1 C px 16 0.278691 2 N px 15 -0.185701 2 N s Vector 14 Occ=0.000000D+00 E= 7.796101D-01 MO Center= -4.6D-01, 5.4D-03, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.815637 1 C px 16 0.756089 2 N px 9 -0.688095 1 C pz 5 0.680360 1 C pz 6 0.664672 1 C s 15 -0.571997 2 N s 19 -0.394567 3 H s 18 0.289549 2 N pz 20 0.198160 3 H s Vector 15 Occ=0.000000D+00 E= 8.693679D-01 MO Center= -4.4D-01, 1.0D-02, -8.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.954119 3 H s 20 -0.908282 3 H s 3 0.688236 1 C px 7 -0.571907 1 C px 6 0.422132 1 C s 18 -0.333423 2 N pz 9 0.278229 1 C pz 5 -0.247053 1 C pz 12 0.203021 2 N px 14 0.202544 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088372D+00 MO Center= 2.6D-01, -2.8D-02, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934217 2 N pz 14 -0.865463 2 N pz 2 -0.817495 1 C s 6 0.632547 1 C s 16 -0.379247 2 N px 9 -0.344221 1 C pz 12 0.205777 2 N px 19 0.151782 3 H s 20 -0.151085 3 H s Vector 17 Occ=0.000000D+00 E= 1.102319D+00 MO Center= 4.9D-01, -3.8D-02, -3.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.184405 2 N py 13 -1.035185 2 N py 8 -0.473266 1 C py center of mass -------------- x = -0.11504651 y = -0.02597505 z = -0.23060274 moments of inertia (a.u.) ------------------ 8.226031768239 1.429183464473 -3.392430348285 1.429183464473 40.975461784680 0.237254190401 -3.392430348285 0.237254190401 32.875978946578 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.054206 0.804694 0.804694 -1.555183 1 0 1 0 0.005989 0.178266 0.178266 -0.350543 1 0 0 1 -0.723265 1.927245 1.927245 -4.577755 2 2 0 0 -11.015283 -13.799545 -13.799545 16.583807 2 1 1 0 0.087661 0.380896 0.380896 -0.674131 2 1 0 1 -0.360880 -1.207727 -1.207727 2.054573 2 0 2 0 -9.005039 -4.522890 -4.522890 0.040741 2 0 1 1 0.004950 0.021563 0.021563 -0.038175 2 0 0 2 -5.984007 -7.550137 -7.550137 9.116266 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.332720 0.025988 -0.262807 0.008212 -0.000787 0.038336 2 N 0.920167 -0.072397 -0.007298 -0.017853 0.000499 0.022414 3 H -0.000032 0.000303 -2.949829 0.009641 0.000287 -0.060750 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.779563 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 202.5 Time prior to 1st pass: 202.5 #quartets = 3.073D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7770375877 -1.15D+02 9.50D-03 3.24D-02 202.8 d= 0,ls=0.0,diis 2 -92.7802369464 -3.20D-03 5.20D-03 1.13D-02 202.9 d= 0,ls=0.0,diis 3 -92.7804175485 -1.81D-04 2.99D-03 1.08D-02 202.9 d= 0,ls=0.0,diis 4 -92.7815116962 -1.09D-03 1.07D-03 9.91D-04 202.9 d= 0,ls=0.0,diis 5 -92.7816430790 -1.31D-04 1.86D-04 6.77D-06 203.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7816449111 -1.83D-06 4.26D-05 2.28D-07 203.0 d= 0,ls=0.0,diis 7 -92.7816449880 -7.69D-08 7.94D-06 4.30D-09 203.0 Total DFT energy = -92.781644987955 One electron energy = -169.458024698566 Coulomb energy = 66.439679623955 Exchange-Corr. energy = -12.427358520879 Nuclear repulsion energy = 22.664058607535 Numeric. integr. density = 14.000001272312 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431650D+01 MO Center= 4.7D-01, -3.9D-02, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984648 2 N s Vector 2 Occ=2.000000D+00 E=-1.020017D+01 MO Center= -7.3D-01, 1.3D-02, -4.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984692 1 C s Vector 3 Occ=2.000000D+00 E=-9.810212D-01 MO Center= 1.1D-02, -1.8D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556880 2 N s 3 0.203648 1 C px 10 -0.193146 2 N s 11 0.188346 2 N s 12 -0.187968 2 N px 2 0.162721 1 C s 16 -0.151769 2 N px Vector 4 Occ=2.000000D+00 E=-4.682402D-01 MO Center= 1.1D-01, -1.7D-02, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.312059 3 H s 14 0.295878 2 N pz 18 0.277986 2 N pz 19 -0.214838 3 H s 5 0.205478 1 C pz 6 0.182821 1 C s 12 -0.167945 2 N px 15 -0.150005 2 N s Vector 5 Occ=2.000000D+00 E=-4.431790D-01 MO Center= 1.4D-01, -2.3D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.683920 2 N s 6 -0.520130 1 C s 12 0.251802 2 N px 16 0.179766 2 N px 2 -0.159504 1 C s 10 -0.152952 2 N s Vector 6 Occ=2.000000D+00 E=-3.728685D-01 MO Center= 2.3D-02, -1.9D-02, -7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.408990 2 N py 17 0.404029 2 N py 4 0.319466 1 C py 8 0.273968 1 C py Vector 7 Occ=2.000000D+00 E=-3.143480D-01 MO Center= -5.8D-01, 5.9D-03, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.664635 1 C s 3 -0.390275 1 C px 16 0.322807 2 N px 12 0.318156 2 N px 7 -0.167397 1 C px Vector 8 Occ=0.000000D+00 E=-1.024186D-01 MO Center= -1.9D-02, -4.2D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.861078 3 H s 18 0.359872 2 N pz 19 0.300119 3 H s 15 -0.282537 2 N s 14 0.274162 2 N pz 9 0.268007 1 C pz 6 -0.248586 1 C s 5 0.219547 1 C pz Vector 9 Occ=0.000000D+00 E=-1.210523D-03 MO Center= -3.4D-01, -4.0D-03, -1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.685530 1 C pz 18 -0.555319 2 N pz 5 0.431767 1 C pz 14 -0.355316 2 N pz Vector 10 Occ=0.000000D+00 E= 1.564674D-02 MO Center= -3.2D-01, -4.4D-03, -6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.650572 1 C py 17 -0.561352 2 N py 4 0.437840 1 C py 13 -0.376188 2 N py Vector 11 Occ=0.000000D+00 E= 3.858141D-01 MO Center= -7.7D-01, 1.4D-02, -3.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.232122 2 N s 6 2.111823 1 C s 7 2.052745 1 C px 16 1.167513 2 N px 20 -0.363964 3 H s 12 0.223894 2 N px Vector 12 Occ=0.000000D+00 E= 7.096572D-01 MO Center= -7.8D-01, 1.5D-02, -4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066564 1 C py 4 1.042729 1 C py Vector 13 Occ=0.000000D+00 E= 7.180271D-01 MO Center= -3.9D-01, 4.7D-03, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.088785 3 H s 9 0.870073 1 C pz 5 -0.693163 1 C pz 19 -0.689148 3 H s 3 0.484674 1 C px 7 -0.362524 1 C px 16 0.363048 2 N px 15 -0.221766 2 N s Vector 14 Occ=0.000000D+00 E= 7.555105D-01 MO Center= -6.2D-01, 1.1D-02, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.839915 1 C pz 5 -0.753290 1 C pz 3 -0.715236 1 C px 16 -0.564714 2 N px 6 -0.435230 1 C s 15 0.407020 2 N s 19 0.392068 3 H s 7 0.221075 1 C px 20 -0.205605 3 H s 18 -0.203096 2 N pz Vector 15 Occ=0.000000D+00 E= 8.701952D-01 MO Center= -3.9D-01, 6.7D-03, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.880096 3 H s 19 0.861794 3 H s 3 0.768035 1 C px 6 0.479484 1 C s 7 -0.479678 1 C px 18 -0.403456 2 N pz 12 0.260453 2 N px 5 -0.254642 1 C pz 14 0.252649 2 N pz 16 0.240154 2 N px Vector 16 Occ=0.000000D+00 E= 1.092418D+00 MO Center= 2.1D-02, -1.8D-02, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.076982 1 C s 6 -0.804753 1 C s 18 -0.805579 2 N pz 14 0.729833 2 N pz 16 0.381875 2 N px 9 0.280977 1 C pz 12 -0.191881 2 N px 19 -0.187834 3 H s 20 0.184008 3 H s Vector 17 Occ=0.000000D+00 E= 1.099684D+00 MO Center= 4.7D-01, -3.9D-02, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180463 2 N py 13 -1.035400 2 N py 8 -0.470399 1 C py center of mass -------------- x = -0.15100506 y = -0.02673998 z = -0.24124965 moments of inertia (a.u.) ------------------ 7.813972081130 1.446130376158 1.975555375947 1.446130376158 41.407208709584 0.009504417753 1.975555375947 0.009504417753 33.719843114557 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.039083 1.039887 1.039887 -2.040691 1 0 1 0 0.007543 0.184248 0.184248 -0.360954 1 0 0 1 -0.748234 1.986482 1.986482 -4.721199 2 2 0 0 -11.181442 -14.158219 -14.158219 17.134996 2 1 1 0 0.091947 0.380189 0.380189 -0.668431 2 1 0 1 0.070770 0.283256 0.283256 -0.495742 2 0 2 0 -9.028565 -4.534933 -4.534933 0.041300 2 0 1 1 -0.015241 -0.048694 -0.048694 0.082146 2 0 0 2 -5.843596 -7.410584 -7.410584 8.977573 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.385403 0.025198 -0.079769 0.013049 -0.000758 0.015215 2 N 0.895939 -0.073183 -0.184701 -0.004766 -0.000418 0.050649 3 H 0.000151 0.000140 -2.949677 -0.008284 0.001176 -0.065864 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.781645 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 203.3 Time prior to 1st pass: 203.3 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7872804975 -1.15D+02 9.04D-03 2.99D-02 203.6 d= 0,ls=0.0,diis 2 -92.7902523622 -2.97D-03 4.76D-03 1.04D-02 203.6 d= 0,ls=0.0,diis 3 -92.7904241218 -1.72D-04 2.84D-03 9.70D-03 203.7 d= 0,ls=0.0,diis 4 -92.7913804744 -9.56D-04 1.00D-03 8.99D-04 203.7 d= 0,ls=0.0,diis 5 -92.7915014611 -1.21D-04 1.43D-04 4.75D-06 203.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7915026646 -1.20D-06 3.22D-05 1.53D-07 203.8 d= 0,ls=0.0,diis 7 -92.7915027130 -4.84D-08 5.26D-06 2.38D-09 203.8 Total DFT energy = -92.791502712989 One electron energy = -169.188974065010 Coulomb energy = 66.309932467989 Exchange-Corr. energy = -12.424775080492 Nuclear repulsion energy = 22.512313964524 Numeric. integr. density = 14.000000146157 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431486D+01 MO Center= 4.5D-01, -3.8D-02, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984665 2 N s Vector 2 Occ=2.000000D+00 E=-1.020336D+01 MO Center= -7.5D-01, 1.3D-02, 5.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984669 1 C s Vector 3 Occ=2.000000D+00 E=-9.741265D-01 MO Center= -8.3D-03, -1.8D-02, -1.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567162 2 N s 3 0.193389 1 C px 10 -0.194189 2 N s 11 0.187240 2 N s 12 -0.182678 2 N px 2 0.160281 1 C s 16 -0.154228 2 N px Vector 4 Occ=2.000000D+00 E=-4.863588D-01 MO Center= 1.8D-01, -2.1D-02, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.325795 1 C s 15 -0.318547 2 N s 14 0.291492 2 N pz 20 -0.277848 3 H s 18 0.261519 2 N pz 19 -0.198582 3 H s 12 -0.184820 2 N px Vector 5 Occ=2.000000D+00 E=-4.300754D-01 MO Center= 5.6D-02, -2.0D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.597997 2 N s 6 -0.440588 1 C s 12 0.224627 2 N px 16 0.179202 2 N px 14 0.166911 2 N pz 18 0.156992 2 N pz 5 0.155166 1 C pz Vector 6 Occ=2.000000D+00 E=-3.687666D-01 MO Center= 8.0D-03, -1.9D-02, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.408597 2 N py 17 0.409970 2 N py 4 0.316719 1 C py 8 0.272874 1 C py Vector 7 Occ=2.000000D+00 E=-3.122064D-01 MO Center= -6.1D-01, 5.9D-03, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.673482 1 C s 3 -0.372012 1 C px 16 0.332524 2 N px 12 0.322204 2 N px 7 -0.158163 1 C px Vector 8 Occ=0.000000D+00 E=-9.493890D-02 MO Center= -1.8D-01, 9.9D-04, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.836567 3 H s 9 0.376615 1 C pz 15 -0.356530 2 N s 5 0.307552 1 C pz 19 0.288917 3 H s 18 0.255895 2 N pz 14 0.183352 2 N pz 6 -0.172698 1 C s Vector 9 Occ=0.000000D+00 E= 2.542373D-03 MO Center= -2.4D-01, -7.4D-03, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.617968 2 N pz 9 0.590833 1 C pz 14 -0.395265 2 N pz 5 0.362199 1 C pz 20 -0.302190 3 H s 15 0.189509 2 N s 16 -0.176155 2 N px Vector 10 Occ=0.000000D+00 E= 1.183319D-02 MO Center= -3.4D-01, -4.4D-03, -2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643321 1 C py 17 -0.554358 2 N py 4 0.441967 1 C py 13 -0.372506 2 N py Vector 11 Occ=0.000000D+00 E= 3.834886D-01 MO Center= -7.4D-01, 1.2D-02, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.151725 2 N s 6 2.011946 1 C s 7 1.956511 1 C px 16 1.134088 2 N px 9 -0.376574 1 C pz 18 -0.329561 2 N pz 20 -0.271200 3 H s 12 0.221176 2 N px Vector 12 Occ=0.000000D+00 E= 7.122665D-01 MO Center= -8.0D-01, 1.5D-02, 6.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067979 1 C py 4 1.042183 1 C py Vector 13 Occ=0.000000D+00 E= 7.206225D-01 MO Center= -3.6D-01, 3.9D-03, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.060887 3 H s 19 -0.732796 3 H s 9 0.695702 1 C pz 3 0.596275 1 C px 5 -0.574945 1 C pz 7 -0.463484 1 C px 16 0.413432 2 N px 15 -0.203216 2 N s Vector 14 Occ=0.000000D+00 E= 7.386537D-01 MO Center= -7.6D-01, 1.4D-02, -2.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.957486 1 C pz 5 -0.842065 1 C pz 3 -0.626481 1 C px 7 0.346234 1 C px 16 -0.338429 2 N px 19 0.268667 3 H s 6 -0.236659 1 C s 15 0.208198 2 N s Vector 15 Occ=0.000000D+00 E= 8.641963D-01 MO Center= -3.1D-01, 2.9D-03, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.899765 3 H s 19 0.837293 3 H s 3 0.752077 1 C px 18 -0.460459 2 N pz 6 0.419041 1 C s 7 -0.406261 1 C px 12 0.322533 2 N px 5 -0.280044 1 C pz 14 0.263833 2 N pz 16 0.212830 2 N px Vector 16 Occ=0.000000D+00 E= 1.097109D+00 MO Center= -2.4D-01, -8.2D-03, -9.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.280262 1 C s 6 -1.021349 1 C s 18 -0.663506 2 N pz 14 0.582745 2 N pz 16 0.291768 2 N px 9 0.219744 1 C pz 20 0.219445 3 H s 19 -0.215541 3 H s Vector 17 Occ=0.000000D+00 E= 1.097569D+00 MO Center= 4.5D-01, -3.8D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.173677 2 N py 13 -1.036359 2 N py 8 -0.461818 1 C py center of mass -------------- x = -0.18843018 y = -0.02654190 z = -0.24660506 moments of inertia (a.u.) ------------------ 9.112574899486 1.396788024054 7.344641254200 1.396788024054 42.166915197012 -0.213437534856 7.344641254200 -0.213437534856 33.174676653408 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006215 1.276126 1.276126 -2.546036 1 0 1 0 0.009894 0.184110 0.184110 -0.358326 1 0 0 1 -0.783738 2.004799 2.004799 -4.793335 2 2 0 0 -11.140340 -14.088006 -14.088006 17.035673 2 1 1 0 0.088364 0.359560 0.359560 -0.630756 2 1 0 1 0.507509 1.776045 1.776045 -3.044582 2 0 2 0 -9.031662 -4.535626 -4.535626 0.039590 2 0 1 1 -0.034422 -0.114714 -0.114714 0.195006 2 0 0 2 -5.829276 -7.746647 -7.746647 9.664019 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.414095 0.024070 0.109033 -0.003754 0.000149 0.001570 2 N 0.848333 -0.071827 -0.356815 0.026150 -0.002075 0.069035 3 H 0.000202 0.000049 -2.949825 -0.022395 0.001926 -0.070605 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.791503 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 204.0 Time prior to 1st pass: 204.0 #quartets = 3.037D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8019533259 -1.15D+02 8.35D-03 2.51D-02 204.4 d= 0,ls=0.0,diis 2 -92.8044996515 -2.55D-03 4.29D-03 8.92D-03 204.4 d= 0,ls=0.0,diis 3 -92.8045136635 -1.40D-05 2.77D-03 9.22D-03 204.5 d= 0,ls=0.0,diis 4 -92.8054158262 -9.02D-04 9.09D-04 7.67D-04 204.5 d= 0,ls=0.0,diis 5 -92.8055212327 -1.05D-04 9.95D-05 2.67D-06 204.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8055218677 -6.35D-07 2.21D-05 7.82D-08 204.6 d= 0,ls=0.0,diis 7 -92.8055218914 -2.37D-08 3.72D-06 1.49D-09 204.6 Total DFT energy = -92.805521891384 One electron energy = -168.801418263583 Coulomb energy = 66.122194510214 Exchange-Corr. energy = -12.420221540343 Nuclear repulsion energy = 22.293923402328 Numeric. integr. density = 14.000001462000 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431289D+01 MO Center= 4.2D-01, -3.7D-02, -2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984684 2 N s Vector 2 Occ=2.000000D+00 E=-1.020745D+01 MO Center= -7.5D-01, 1.2D-02, 1.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984667 1 C s Vector 3 Occ=2.000000D+00 E=-9.616964D-01 MO Center= -2.5D-02, -1.7D-02, -2.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578581 2 N s 10 -0.195717 2 N s 11 0.186837 2 N s 3 0.177074 1 C px 12 -0.171669 2 N px 2 0.157188 1 C s 16 -0.151870 2 N px Vector 4 Occ=2.000000D+00 E=-5.089770D-01 MO Center= 1.7D-01, -2.1D-02, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358053 1 C s 15 -0.345629 2 N s 14 0.302163 2 N pz 18 0.255909 2 N pz 20 -0.253810 3 H s 19 -0.202545 3 H s 12 -0.161728 2 N px 2 0.152871 1 C s Vector 5 Occ=2.000000D+00 E=-4.157395D-01 MO Center= 1.5D-02, -1.9D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.542979 2 N s 6 -0.408308 1 C s 12 0.233726 2 N px 16 0.205254 2 N px 14 0.185496 2 N pz 18 0.178400 2 N pz 20 -0.151082 3 H s Vector 6 Occ=2.000000D+00 E=-3.623966D-01 MO Center= -5.8D-03, -2.0D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.417271 2 N py 13 0.408315 2 N py 4 0.312850 1 C py 8 0.272469 1 C py Vector 7 Occ=2.000000D+00 E=-3.112503D-01 MO Center= -6.0D-01, 4.1D-03, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670823 1 C s 3 -0.337062 1 C px 16 0.335297 2 N px 12 0.318389 2 N px 5 0.210896 1 C pz Vector 8 Occ=0.000000D+00 E=-8.945172D-02 MO Center= -3.1D-01, 3.2D-03, -7.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.738087 3 H s 9 0.442432 1 C pz 15 -0.395493 2 N s 5 0.352597 1 C pz 19 0.262308 3 H s 3 0.184633 1 C px 7 0.182738 1 C px 18 0.156827 2 N pz Vector 9 Occ=0.000000D+00 E= 5.683296D-03 MO Center= -3.6D-01, -4.8D-03, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634419 1 C py 17 -0.544749 2 N py 4 0.445969 1 C py 13 -0.367659 2 N py Vector 10 Occ=0.000000D+00 E= 1.888097D-02 MO Center= -1.5D-01, -7.9D-03, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.647806 2 N pz 20 0.622097 3 H s 9 -0.488325 1 C pz 14 0.399997 2 N pz 15 -0.358011 2 N s 5 -0.279266 1 C pz 16 0.251001 2 N px Vector 11 Occ=0.000000D+00 E= 3.767947D-01 MO Center= -6.8D-01, 8.1D-03, 1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.031725 2 N s 6 1.893607 1 C s 7 1.799030 1 C px 16 1.062944 2 N px 9 -0.623956 1 C pz 18 -0.510252 2 N pz 12 0.213721 2 N px 20 -0.213666 3 H s 14 -0.167934 2 N pz 3 0.154493 1 C px Vector 12 Occ=0.000000D+00 E= 7.153992D-01 MO Center= -8.0D-01, 1.4D-02, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069336 1 C py 4 1.042263 1 C py Vector 13 Occ=0.000000D+00 E= 7.268418D-01 MO Center= -6.1D-01, 1.2D-02, -3.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.898642 1 C px 7 -0.739339 1 C px 20 0.599103 3 H s 19 -0.586275 3 H s 16 0.376159 2 N px 9 -0.328321 1 C pz 5 0.312934 1 C pz 14 -0.156051 2 N pz Vector 14 Occ=0.000000D+00 E= 7.322858D-01 MO Center= -6.2D-01, 6.9D-03, 6.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.101489 1 C pz 5 -0.979206 1 C pz 20 0.709412 3 H s 19 -0.397236 3 H s 16 0.174313 2 N px 3 0.153904 1 C px 7 -0.154143 1 C px Vector 15 Occ=0.000000D+00 E= 8.502437D-01 MO Center= -2.1D-01, 2.4D-05, -8.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.974655 3 H s 19 -0.883922 3 H s 3 -0.666693 1 C px 18 0.454079 2 N pz 12 -0.375290 2 N px 7 0.356256 1 C px 6 -0.279389 1 C s 5 0.273252 1 C pz 14 -0.244860 2 N pz 15 -0.176143 2 N s Vector 16 Occ=0.000000D+00 E= 1.095066D+00 MO Center= 4.2D-01, -3.7D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.163947 2 N py 13 -1.037676 2 N py 8 -0.447739 1 C py Vector 17 Occ=0.000000D+00 E= 1.102375D+00 MO Center= -4.7D-01, 6.1D-04, 1.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.428013 1 C s 6 -1.307740 1 C s 18 -0.473821 2 N pz 14 0.417315 2 N pz 20 0.292609 3 H s 19 -0.266901 3 H s 9 0.212239 1 C pz 15 0.187648 2 N s center of mass -------------- x = -0.22112490 y = -0.02677157 z = -0.24209766 moments of inertia (a.u.) ------------------ 12.113747490105 1.303000175364 12.335378419192 1.303000175364 43.382744391679 -0.414234078454 12.335378419192 -0.414234078454 31.380113638396 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031253 1.478140 1.478140 -2.987532 1 0 1 0 0.012794 0.187122 0.187122 -0.361450 1 0 0 1 -0.824698 1.953726 1.953726 -4.732151 2 2 0 0 -10.915409 -13.618553 -13.618553 16.321696 2 1 1 0 0.078192 0.324828 0.324828 -0.571465 2 1 0 1 0.883705 3.163981 3.163981 -5.444258 2 0 2 0 -9.024103 -4.530777 -4.530777 0.037451 2 0 1 1 -0.050354 -0.172468 -0.172468 0.294582 2 0 0 2 -5.946759 -8.541664 -8.541664 11.136570 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.414365 0.021784 0.306363 -0.036634 0.001648 0.005369 2 N 0.785504 -0.070309 -0.517233 0.067966 -0.004133 0.068304 3 H 0.000130 0.000009 -2.949697 -0.031332 0.002484 -0.073673 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.805522 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 204.8 Time prior to 1st pass: 204.8 #quartets = 3.035D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8179449695 -1.15D+02 7.35D-03 1.90D-02 205.1 d= 0,ls=0.0,diis 2 -92.8198978064 -1.95D-03 3.83D-03 7.25D-03 205.1 d= 0,ls=0.0,diis 3 -92.8197542869 1.44D-04 2.64D-03 8.52D-03 205.1 d= 0,ls=0.0,diis 4 -92.8206091935 -8.55D-04 7.69D-04 5.61D-04 205.2 d= 0,ls=0.0,diis 5 -92.8206873232 -7.81D-05 6.44D-05 1.24D-06 205.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8206876062 -2.83D-07 1.32D-05 2.59D-08 205.2 d= 0,ls=0.0,diis 7 -92.8206876145 -8.21D-09 2.65D-06 7.77D-10 205.3 Total DFT energy = -92.820687614453 One electron energy = -168.562954884697 Coulomb energy = 66.011395673299 Exchange-Corr. energy = -12.421214146562 Nuclear repulsion energy = 22.152085743507 Numeric. integr. density = 14.000000181955 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431020D+01 MO Center= 3.7D-01, -3.6D-02, -3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984690 2 N s Vector 2 Occ=2.000000D+00 E=-1.020971D+01 MO Center= -7.3D-01, 9.4D-03, 2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.490277D-01 MO Center= -3.8D-02, -1.7D-02, -2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589535 2 N s 10 -0.197908 2 N s 11 0.187882 2 N s 3 0.157601 1 C px 12 -0.157498 2 N px 2 0.154105 1 C s Vector 4 Occ=2.000000D+00 E=-5.342917D-01 MO Center= 1.5D-01, -2.1D-02, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.353943 1 C s 15 -0.333918 2 N s 14 0.317475 2 N pz 18 0.255858 2 N pz 20 -0.230528 3 H s 19 -0.212934 3 H s 2 0.156807 1 C s Vector 5 Occ=2.000000D+00 E=-4.020702D-01 MO Center= -2.2D-02, -1.8D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.500566 2 N s 6 -0.396066 1 C s 12 0.252999 2 N px 16 0.237845 2 N px 14 0.187243 2 N pz 18 0.181323 2 N pz 3 0.158944 1 C px Vector 6 Occ=2.000000D+00 E=-3.564992D-01 MO Center= -1.5D-02, -2.0D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.425457 2 N py 13 0.409335 2 N py 4 0.307981 1 C py 8 0.269633 1 C py Vector 7 Occ=2.000000D+00 E=-3.108935D-01 MO Center= -5.7D-01, 1.3D-03, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671134 1 C s 16 0.333048 2 N px 12 0.308651 2 N px 3 -0.285557 1 C px 5 0.270295 1 C pz 9 0.166774 1 C pz Vector 8 Occ=0.000000D+00 E=-8.413586D-02 MO Center= -3.7D-01, 1.9D-03, -4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.633497 3 H s 9 0.447833 1 C pz 15 -0.414006 2 N s 5 0.343674 1 C pz 7 0.262008 1 C px 3 0.260237 1 C px 19 0.235443 3 H s 16 -0.153246 2 N px Vector 9 Occ=0.000000D+00 E= 9.333340D-04 MO Center= -3.7D-01, -5.5D-03, 6.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629418 1 C py 17 -0.535950 2 N py 4 0.449484 1 C py 13 -0.361527 2 N py Vector 10 Occ=0.000000D+00 E= 4.305665D-02 MO Center= -1.2D-01, -5.6D-03, -7.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.864071 3 H s 18 0.648409 2 N pz 15 -0.531681 2 N s 9 -0.418226 1 C pz 14 0.377664 2 N pz 16 0.307797 2 N px 5 -0.221174 1 C pz 12 0.160379 2 N px Vector 11 Occ=0.000000D+00 E= 3.724193D-01 MO Center= -6.2D-01, 4.6D-03, 2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.922015 2 N s 6 1.809768 1 C s 7 1.630931 1 C px 16 0.965602 2 N px 9 -0.851532 1 C pz 18 -0.684637 2 N pz 20 -0.217868 3 H s 14 -0.212252 2 N pz 12 0.196590 2 N px 3 0.163849 1 C px Vector 12 Occ=0.000000D+00 E= 7.190820D-01 MO Center= -7.7D-01, 1.1D-02, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069831 1 C py 4 1.042634 1 C py Vector 13 Occ=0.000000D+00 E= 7.237078D-01 MO Center= -7.6D-01, 1.3D-02, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.788867 1 C pz 5 -0.751001 1 C pz 3 -0.708215 1 C px 7 0.657445 1 C px 19 0.286775 3 H s Vector 14 Occ=0.000000D+00 E= 7.454835D-01 MO Center= -5.7D-01, 5.3D-03, 9.0D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.781288 1 C pz 5 -0.745138 1 C pz 3 0.683440 1 C px 20 0.650685 3 H s 7 -0.576001 1 C px 19 -0.481124 3 H s 16 0.306542 2 N px Vector 15 Occ=0.000000D+00 E= 8.376851D-01 MO Center= -9.2D-02, -2.2D-03, -1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.092246 3 H s 19 -0.991987 3 H s 3 -0.522186 1 C px 12 -0.392628 2 N px 18 0.376788 2 N pz 7 0.288600 1 C px 14 -0.221089 2 N pz 15 -0.220459 2 N s 2 -0.187022 1 C s 5 0.176558 1 C pz Vector 16 Occ=0.000000D+00 E= 1.092747D+00 MO Center= 3.7D-01, -3.6D-02, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155500 2 N py 13 -1.039030 2 N py 8 -0.435463 1 C py Vector 17 Occ=0.000000D+00 E= 1.108382D+00 MO Center= -5.8D-01, 4.4D-03, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.589452 1 C s 2 1.482142 1 C s 20 0.398148 3 H s 19 -0.339291 3 H s 15 0.320040 2 N s 9 0.282911 1 C pz 16 -0.242414 2 N px 14 0.215024 2 N pz 18 -0.209365 2 N pz 12 0.179453 2 N px center of mass -------------- x = -0.24363804 y = -0.02740974 z = -0.22646781 moments of inertia (a.u.) ------------------ 16.620543752476 1.144569955634 16.362096362440 1.144569955634 44.500464388361 -0.569386333496 16.362096362440 -0.569386333496 27.976665493354 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.059548 1.615948 1.615948 -3.291443 1 0 1 0 0.015630 0.192861 0.192861 -0.370093 1 0 0 1 -0.875969 1.822440 1.822440 -4.520849 2 2 0 0 -10.546441 -12.655750 -12.655750 14.765060 2 1 1 0 0.062966 0.272494 0.272494 -0.482021 2 1 0 1 1.140302 4.287847 4.287847 -7.435391 2 0 2 0 -8.994075 -4.514200 -4.514200 0.034326 2 0 1 1 -0.060230 -0.214368 -0.214368 0.368506 2 0 0 2 -6.141776 -9.718101 -9.718101 13.294426 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.371357 0.017741 0.507800 -0.063424 0.002810 0.022601 2 N 0.705220 -0.068073 -0.659706 0.097879 -0.005578 0.050852 3 H 0.000161 -0.000033 -2.949707 -0.034455 0.002768 -0.073452 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.820688 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 205.5 Time prior to 1st pass: 205.5 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8355150385 -1.15D+02 5.91D-03 1.24D-02 205.9 d= 0,ls=0.0,diis 2 -92.8367964063 -1.28D-03 3.15D-03 4.99D-03 205.9 d= 0,ls=0.0,diis 3 -92.8366742709 1.22D-04 2.19D-03 5.91D-03 206.0 d= 0,ls=0.0,diis 4 -92.8372770132 -6.03D-04 5.90D-04 3.26D-04 206.0 d= 0,ls=0.0,diis 5 -92.8373221520 -4.51D-05 4.13D-05 5.39D-07 206.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8373222704 -1.18D-07 6.65D-06 6.84D-09 206.1 d= 0,ls=0.0,diis 7 -92.8373222726 -2.27D-09 1.22D-06 1.69D-10 206.1 Total DFT energy = -92.837322272630 One electron energy = -169.149504580292 Coulomb energy = 66.320999939353 Exchange-Corr. energy = -12.444542438718 Nuclear repulsion energy = 22.435724807026 Numeric. integr. density = 13.999999970982 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430535D+01 MO Center= 3.2D-01, -3.3D-02, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984694 2 N s Vector 2 Occ=2.000000D+00 E=-1.020300D+01 MO Center= -6.6D-01, 6.9D-03, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984631 1 C s Vector 3 Occ=2.000000D+00 E=-9.471158D-01 MO Center= -4.4D-02, -1.6D-02, -2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596725 2 N s 10 -0.200577 2 N s 11 0.190919 2 N s 2 0.154062 1 C s Vector 4 Occ=2.000000D+00 E=-5.602536D-01 MO Center= 1.4D-01, -2.0D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.337720 2 N pz 6 0.315106 1 C s 15 -0.309682 2 N s 18 0.262840 2 N pz 19 -0.226333 3 H s 20 -0.210738 3 H s 2 0.152609 1 C s Vector 5 Occ=2.000000D+00 E=-3.908552D-01 MO Center= -9.5D-03, -1.9D-02, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458618 2 N s 6 -0.368130 1 C s 12 0.291109 2 N px 16 0.286255 2 N px 3 0.183677 1 C px 14 0.170132 2 N pz 18 0.165819 2 N pz 7 0.150339 1 C px Vector 6 Occ=2.000000D+00 E=-3.571014D-01 MO Center= -8.5D-03, -2.0D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.431939 2 N py 13 0.413062 2 N py 4 0.303543 1 C py 8 0.258635 1 C py Vector 7 Occ=2.000000D+00 E=-3.098098D-01 MO Center= -5.6D-01, 8.3D-04, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.705197 1 C s 5 0.314199 1 C pz 16 0.311938 2 N px 12 0.282498 2 N px 3 -0.229320 1 C px 9 0.181808 1 C pz Vector 8 Occ=0.000000D+00 E=-7.369421D-02 MO Center= -3.2D-01, -7.2D-04, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.598718 3 H s 15 -0.441892 2 N s 9 0.406140 1 C pz 7 0.327744 1 C px 3 0.322095 1 C px 5 0.289951 1 C pz 19 0.222856 3 H s 16 -0.208278 2 N px 12 -0.155154 2 N px Vector 9 Occ=0.000000D+00 E= 6.873447D-03 MO Center= -3.5D-01, -5.7D-03, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.640751 1 C py 17 -0.538597 2 N py 4 0.450848 1 C py 13 -0.354619 2 N py Vector 10 Occ=0.000000D+00 E= 6.747290D-02 MO Center= -1.3D-01, -2.3D-03, -9.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.009565 3 H s 15 -0.665225 2 N s 18 0.633671 2 N pz 9 -0.402869 1 C pz 16 0.354169 2 N px 14 0.346234 2 N pz 5 -0.204386 1 C pz 12 0.180799 2 N px 7 -0.150311 1 C px Vector 11 Occ=0.000000D+00 E= 3.845695D-01 MO Center= -5.9D-01, 3.6D-03, 3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.956965 2 N s 6 1.879500 1 C s 7 1.532857 1 C px 9 -1.121910 1 C pz 16 0.861515 2 N px 18 -0.859616 2 N pz 20 -0.280272 3 H s 14 -0.236918 2 N pz 12 0.154898 2 N px Vector 12 Occ=0.000000D+00 E= 7.233128D-01 MO Center= -6.9D-01, 9.9D-03, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.835379 1 C pz 9 -0.834526 1 C pz 7 -0.614051 1 C px 3 0.610503 1 C px 19 -0.253272 3 H s 18 0.162858 2 N pz Vector 13 Occ=0.000000D+00 E= 7.238520D-01 MO Center= -7.0D-01, 8.6D-03, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069007 1 C py 4 1.042765 1 C py Vector 14 Occ=0.000000D+00 E= 7.704652D-01 MO Center= -5.5D-01, 3.2D-03, 2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.851614 1 C px 5 -0.692762 1 C pz 7 -0.610238 1 C px 9 0.558700 1 C pz 16 0.396411 2 N px 20 0.327042 3 H s 19 -0.313756 3 H s 18 -0.273407 2 N pz 6 0.250970 1 C s Vector 15 Occ=0.000000D+00 E= 8.354394D-01 MO Center= -2.2D-02, -3.1D-03, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.165062 3 H s 19 1.086765 3 H s 3 0.372902 1 C px 12 0.358582 2 N px 18 -0.297507 2 N pz 9 -0.237888 1 C pz 2 0.229171 1 C s 14 0.215611 2 N pz 7 -0.197780 1 C px 15 0.150231 2 N s Vector 16 Occ=0.000000D+00 E= 1.092274D+00 MO Center= 3.3D-01, -3.3D-02, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158324 2 N py 13 -1.040115 2 N py 8 -0.441143 1 C py Vector 17 Occ=0.000000D+00 E= 1.114068D+00 MO Center= 5.4D-01, -4.3D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.336143 2 N px 12 -0.982143 2 N px 6 0.962979 1 C s 9 -0.538602 1 C pz 20 -0.456487 3 H s 15 -0.427887 2 N s 18 -0.411485 2 N pz 19 0.354856 3 H s 14 0.208962 2 N pz 7 0.194536 1 C px center of mass -------------- x = -0.23181270 y = -0.02689864 z = -0.19701030 moments of inertia (a.u.) ------------------ 21.723466899617 0.905256279570 18.143000119674 0.905256279570 43.946006259253 -0.640564897501 18.143000119674 -0.640564897501 22.298907212804 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.060065 1.535761 1.535761 -3.131587 1 0 1 0 0.016600 0.189939 0.189939 -0.363278 1 0 0 1 -0.955668 1.583620 1.583620 -4.122908 2 2 0 0 -10.098485 -10.977005 -10.977005 11.855526 2 1 1 0 0.047157 0.207757 0.207757 -0.368356 2 1 0 1 1.247249 4.850754 4.850754 -8.454260 2 0 2 0 -8.907656 -4.468257 -4.468257 0.028858 2 0 1 1 -0.061668 -0.226865 -0.226865 0.392062 2 0 0 2 -6.313784 -10.998193 -10.998193 15.682603 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.239028 0.013055 0.695266 -0.056297 0.002539 0.028180 2 N 0.614629 -0.063059 -0.763527 0.089792 -0.005280 0.042349 3 H 0.000182 -0.000194 -2.949818 -0.033496 0.002741 -0.070529 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.837322 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 206.3 Time prior to 1st pass: 206.3 #quartets = 3.035D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8505338269 -1.16D+02 4.60D-03 7.68D-03 206.8 d= 0,ls=0.0,diis 2 -92.8513340677 -8.00D-04 2.52D-03 3.21D-03 206.9 d= 0,ls=0.0,diis 3 -92.8512528717 8.12D-05 1.76D-03 3.77D-03 206.9 d= 0,ls=0.0,diis 4 -92.8516404085 -3.88D-04 4.41D-04 1.79D-04 206.9 d= 0,ls=0.0,diis 5 -92.8516648840 -2.45D-05 2.87D-05 2.48D-07 207.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8516649371 -5.32D-08 4.15D-06 3.27D-09 207.0 d= 0,ls=0.0,diis 7 -92.8516649381 -9.87D-10 8.91D-07 8.00D-11 207.1 Total DFT energy = -92.851664938119 One electron energy = -169.755287690314 Coulomb energy = 66.637432706215 Exchange-Corr. energy = -12.467653406248 Nuclear repulsion energy = 22.733843452227 Numeric. integr. density = 13.999999405192 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430157D+01 MO Center= 2.8D-01, -3.0D-02, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984671 2 N s Vector 2 Occ=2.000000D+00 E=-1.019577D+01 MO Center= -5.6D-01, 4.3D-03, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984601 1 C s Vector 3 Occ=2.000000D+00 E=-9.454824D-01 MO Center= -4.1D-02, -1.5D-02, -2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601459 2 N s 10 -0.203268 2 N s 11 0.194869 2 N s 2 0.154455 1 C s Vector 4 Occ=2.000000D+00 E=-5.849913D-01 MO Center= 1.3D-01, -1.8D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.353677 2 N pz 15 -0.290016 2 N s 6 0.277422 1 C s 18 0.269278 2 N pz 19 -0.236730 3 H s 20 -0.190789 3 H s Vector 5 Occ=2.000000D+00 E=-3.819171D-01 MO Center= 1.4D-02, -1.9D-02, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.402941 2 N s 16 0.334095 2 N px 12 0.329268 2 N px 6 -0.324256 1 C s 3 0.207423 1 C px 7 0.171697 1 C px Vector 6 Occ=2.000000D+00 E=-3.585473D-01 MO Center= 3.4D-03, -1.9D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.438274 2 N py 13 0.417342 2 N py 4 0.298891 1 C py 8 0.246829 1 C py Vector 7 Occ=2.000000D+00 E=-3.086869D-01 MO Center= -5.2D-01, 2.5D-04, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.741819 1 C s 5 0.341782 1 C pz 16 0.278517 2 N px 12 0.247659 2 N px 9 0.186584 1 C pz 3 -0.172442 1 C px 15 -0.156295 2 N s Vector 8 Occ=0.000000D+00 E=-5.897304D-02 MO Center= -2.5D-01, -3.2D-03, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589095 3 H s 15 -0.464318 2 N s 7 0.386046 1 C px 3 0.368551 1 C px 9 0.353363 1 C pz 16 -0.260871 2 N px 5 0.221673 1 C pz 19 0.212355 3 H s 12 -0.185117 2 N px Vector 9 Occ=0.000000D+00 E= 1.326137D-02 MO Center= -3.1D-01, -6.0D-03, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653147 1 C py 17 -0.541441 2 N py 4 0.451977 1 C py 13 -0.347759 2 N py Vector 10 Occ=0.000000D+00 E= 8.466738D-02 MO Center= -1.3D-01, -8.8D-05, -1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.115402 3 H s 15 -0.770389 2 N s 18 0.609337 2 N pz 16 0.383393 2 N px 9 -0.379633 1 C pz 14 0.314172 2 N pz 7 -0.214329 1 C px 5 -0.199095 1 C pz 12 0.194601 2 N px Vector 11 Occ=0.000000D+00 E= 3.962637D-01 MO Center= -5.4D-01, 2.8D-03, 4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.997473 2 N s 6 1.960636 1 C s 9 -1.395776 1 C pz 7 1.386947 1 C px 18 -1.016199 2 N pz 16 0.735346 2 N px 20 -0.356003 3 H s 14 -0.246323 2 N pz Vector 12 Occ=0.000000D+00 E= 7.211194D-01 MO Center= -5.8D-01, 7.5D-03, 3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.843390 1 C pz 9 -0.759403 1 C pz 7 -0.629187 1 C px 3 0.578554 1 C px 19 -0.321261 3 H s 18 0.218645 2 N pz 20 0.213900 3 H s Vector 13 Occ=0.000000D+00 E= 7.285749D-01 MO Center= -6.0D-01, 5.7D-03, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067565 1 C py 4 1.042876 1 C py Vector 14 Occ=0.000000D+00 E= 7.867865D-01 MO Center= -4.9D-01, 3.7D-03, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.936820 1 C px 7 -0.630775 1 C px 5 -0.605668 1 C pz 18 -0.444739 2 N pz 6 0.410427 1 C s 16 0.411255 2 N px 20 -0.382297 3 H s 19 0.276046 3 H s 9 0.211114 1 C pz 12 0.153250 2 N px Vector 15 Occ=0.000000D+00 E= 8.438245D-01 MO Center= -1.3D-02, -5.9D-03, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.093091 3 H s 20 -1.058198 3 H s 9 -0.466778 1 C pz 5 0.368500 1 C pz 12 0.280597 2 N px 14 0.273414 2 N pz 2 0.257442 1 C s 6 -0.218544 1 C s 16 -0.204770 2 N px 15 0.176083 2 N s Vector 16 Occ=0.000000D+00 E= 1.091527D+00 MO Center= 2.8D-01, -3.0D-02, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162164 2 N py 13 -1.040853 2 N py 8 -0.448613 1 C py Vector 17 Occ=0.000000D+00 E= 1.105775D+00 MO Center= 4.5D-01, -3.9D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.266836 2 N px 12 -0.983092 2 N px 9 -0.500558 1 C pz 2 0.373820 1 C s 18 -0.370320 2 N pz 6 0.344569 1 C s 15 -0.306334 2 N s 20 -0.274563 3 H s 19 0.228140 3 H s 14 0.199150 2 N pz center of mass -------------- x = -0.19883507 y = -0.02593423 z = -0.15956114 moments of inertia (a.u.) ------------------ 27.122089882995 0.659778551034 18.107509852183 0.659778551034 43.350036073056 -0.643630787905 18.107509852183 -0.643630787905 16.283910598626 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.058094 1.313980 1.313980 -2.686055 1 0 1 0 0.016774 0.183506 0.183506 -0.350239 1 0 0 1 -1.028909 1.294045 1.294045 -3.616998 2 2 0 0 -9.653241 -9.157363 -9.157363 8.661485 2 1 1 0 0.032253 0.146227 0.146227 -0.260201 2 1 0 1 1.214310 4.919612 4.919612 -8.624914 2 0 2 0 -8.822825 -4.422947 -4.422947 0.023070 2 0 1 1 -0.057429 -0.217636 -0.217636 0.377843 2 0 0 2 -6.510781 -12.358564 -12.358564 18.206348 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.059571 0.008059 0.870606 -0.046097 0.002124 0.032118 2 N 0.524451 -0.056921 -0.841552 0.075465 -0.004600 0.032480 3 H 0.000215 -0.000146 -2.949773 -0.029369 0.002475 -0.064598 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.851665 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 207.2 Time prior to 1st pass: 207.2 #quartets = 3.035D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8621042376 -1.16D+02 3.38D-03 4.19D-03 207.5 d= 0,ls=0.0,diis 2 -92.8625691645 -4.65D-04 1.86D-03 1.69D-03 207.5 d= 0,ls=0.0,diis 3 -92.8625158933 5.33D-05 1.30D-03 2.08D-03 207.5 d= 0,ls=0.0,diis 4 -92.8627301914 -2.14D-04 3.06D-04 8.38D-05 207.6 d= 0,ls=0.0,diis 5 -92.8627415748 -1.14D-05 2.13D-05 1.25D-07 207.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8627416006 -2.58D-08 3.35D-06 2.41D-09 207.6 d= 0,ls=0.0,diis 7 -92.8627416012 -6.28D-10 8.55D-07 7.46D-11 207.7 Total DFT energy = -92.862741601197 One electron energy = -170.300647055844 Coulomb energy = 66.920997252988 Exchange-Corr. energy = -12.487655033677 Nuclear repulsion energy = 23.004563235336 Numeric. integr. density = 13.999999965092 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429895D+01 MO Center= 2.3D-01, -2.7D-02, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984635 2 N s Vector 2 Occ=2.000000D+00 E=-1.018888D+01 MO Center= -4.5D-01, 1.0D-03, 5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.437407D-01 MO Center= -3.5D-02, -1.4D-02, -2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604193 2 N s 10 -0.205716 2 N s 11 0.199015 2 N s 5 -0.161545 1 C pz 2 0.155221 1 C s Vector 4 Occ=2.000000D+00 E=-6.065394D-01 MO Center= 1.1D-01, -1.6D-02, -7.6D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365009 2 N pz 15 -0.275840 2 N s 18 0.275882 2 N pz 6 0.243293 1 C s 19 -0.243817 3 H s 20 -0.173321 3 H s Vector 5 Occ=2.000000D+00 E=-3.749992D-01 MO Center= 3.3D-02, -1.9D-02, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.377161 2 N px 12 0.364382 2 N px 15 0.333974 2 N s 6 -0.267226 1 C s 3 0.230995 1 C px 7 0.188144 1 C px Vector 6 Occ=2.000000D+00 E=-3.603197D-01 MO Center= 1.3D-02, -1.8D-02, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.443802 2 N py 13 0.421485 2 N py 4 0.294632 1 C py 8 0.235659 1 C py Vector 7 Occ=2.000000D+00 E=-3.074131D-01 MO Center= -4.5D-01, -1.4D-03, 7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.776097 1 C s 5 0.354692 1 C pz 16 0.232870 2 N px 15 -0.220205 2 N s 12 0.204598 2 N px 9 0.185068 1 C pz Vector 8 Occ=0.000000D+00 E=-4.090058D-02 MO Center= -1.8D-01, -5.6D-03, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.599131 3 H s 15 -0.481382 2 N s 7 0.437355 1 C px 3 0.397598 1 C px 16 -0.310814 2 N px 9 0.293746 1 C pz 12 -0.210751 2 N px 19 0.201507 3 H s 18 0.169844 2 N pz Vector 9 Occ=0.000000D+00 E= 1.947188D-02 MO Center= -2.6D-01, -6.9D-03, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664956 1 C py 17 -0.544264 2 N py 4 0.452769 1 C py 13 -0.341599 2 N py Vector 10 Occ=0.000000D+00 E= 9.286035D-02 MO Center= -1.2D-01, 6.9D-04, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.178291 3 H s 15 -0.835979 2 N s 18 0.582247 2 N pz 16 0.393217 2 N px 9 -0.335323 1 C pz 14 0.284434 2 N pz 7 -0.281913 1 C px 12 0.202312 2 N px 5 -0.199218 1 C pz Vector 11 Occ=0.000000D+00 E= 4.050959D-01 MO Center= -4.6D-01, 9.0D-04, 5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.039249 1 C s 15 -2.041050 2 N s 9 -1.650037 1 C pz 7 1.181490 1 C px 18 -1.144510 2 N pz 16 0.594157 2 N px 20 -0.421776 3 H s 14 -0.242241 2 N pz Vector 12 Occ=0.000000D+00 E= 7.150074D-01 MO Center= -4.4D-01, 5.5D-03, 1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.844583 1 C pz 9 -0.627563 1 C pz 7 -0.579445 1 C px 3 0.495897 1 C px 19 -0.487569 3 H s 20 0.438051 3 H s 18 0.312577 2 N pz 2 -0.165327 1 C s Vector 13 Occ=0.000000D+00 E= 7.329058D-01 MO Center= -4.8D-01, 2.2D-03, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065638 1 C py 4 1.042861 1 C py Vector 14 Occ=0.000000D+00 E= 7.721880D-01 MO Center= -3.6D-01, 2.5D-03, -3.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.912683 1 C px 7 -0.722387 1 C px 20 -0.687524 3 H s 19 0.565163 3 H s 18 -0.396599 2 N pz 5 -0.350717 1 C pz 6 0.340256 1 C s 16 0.319995 2 N px 2 0.181913 1 C s 12 0.175781 2 N px Vector 15 Occ=0.000000D+00 E= 8.829556D-01 MO Center= -1.2D-01, -7.2D-03, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.892265 3 H s 20 -0.723011 3 H s 5 0.637146 1 C pz 6 -0.606713 1 C s 9 -0.441117 1 C pz 16 -0.347859 2 N px 2 0.338841 1 C s 3 -0.328944 1 C px 14 0.319450 2 N pz 15 0.264867 2 N s Vector 16 Occ=0.000000D+00 E= 1.090701D+00 MO Center= 2.3D-01, -2.7D-02, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.166275 2 N py 13 -1.041225 2 N py 8 -0.456772 1 C py Vector 17 Occ=0.000000D+00 E= 1.099257D+00 MO Center= 3.4D-01, -3.4D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.205345 2 N px 12 -0.988534 2 N px 9 -0.464998 1 C pz 2 0.419897 1 C s 18 -0.280863 2 N pz 15 -0.239166 2 N s 20 -0.183913 3 H s 19 0.167801 3 H s 5 0.166014 1 C pz 14 0.161064 2 N pz center of mass -------------- x = -0.15715339 y = -0.02528739 z = -0.11576598 moments of inertia (a.u.) ------------------ 32.223933277931 0.428708932629 16.346631541936 0.428708932629 42.828004743677 -0.574026031888 16.346631541936 -0.574026031888 10.640759711451 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.053129 1.034920 1.034920 -2.122969 1 0 1 0 0.016425 0.178965 0.178965 -0.341505 1 0 0 1 -1.093141 0.966173 0.966173 -3.025487 2 2 0 0 -9.265567 -7.455020 -7.455020 5.644474 2 1 1 0 0.019551 0.090101 0.090101 -0.160651 2 1 0 1 1.063355 4.495360 4.495360 -7.927364 2 0 2 0 -8.749256 -4.383530 -4.383530 0.017804 2 0 1 1 -0.048447 -0.187559 -0.187559 0.326671 2 0 0 2 -6.694559 -13.646947 -13.646947 20.599334 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.852841 0.001906 1.027480 -0.034498 0.001633 0.033285 2 N 0.427692 -0.050402 -0.891502 0.058010 -0.003728 0.024782 3 H 0.000231 -0.000130 -2.949850 -0.023512 0.002095 -0.058066 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.862742 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 207.9 Time prior to 1st pass: 207.9 #quartets = 3.069D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8713823316 -1.16D+02 2.26D-03 1.90D-03 208.3 d= 0,ls=0.0,diis 2 -92.8716141575 -2.32D-04 1.21D-03 6.58D-04 208.4 d= 0,ls=0.0,diis 3 -92.8715813464 3.28D-05 8.64D-04 9.28D-04 208.4 d= 0,ls=0.0,diis 4 -92.8716769435 -9.56D-05 1.91D-04 3.24D-05 208.4 d= 0,ls=0.0,diis 5 -92.8716812946 -4.35D-06 1.46D-05 5.48D-08 208.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8716813054 -1.09D-08 2.40D-06 1.37D-09 208.5 d= 0,ls=0.0,diis 7 -92.8716813058 -3.30D-10 4.85D-07 2.59D-11 208.5 Total DFT energy = -92.871681305764 One electron energy = -170.700954361463 Coulomb energy = 67.127195253493 Exchange-Corr. energy = -12.503741935180 Nuclear repulsion energy = 23.205819737386 Numeric. integr. density = 14.000000219818 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429721D+01 MO Center= 1.6D-01, -2.3D-02, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.018426D+01 MO Center= -3.5D-01, -2.8D-03, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.408443D-01 MO Center= -3.8D-02, -1.3D-02, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606976 2 N s 10 -0.208048 2 N s 11 0.203000 2 N s 5 -0.174646 1 C pz 2 0.155185 1 C s Vector 4 Occ=2.000000D+00 E=-6.270138D-01 MO Center= 7.9D-02, -1.4D-02, -7.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.373061 2 N pz 18 0.282293 2 N pz 15 -0.261505 2 N s 19 -0.249346 3 H s 6 0.215043 1 C s 20 -0.155949 3 H s Vector 5 Occ=2.000000D+00 E=-3.691541D-01 MO Center= 2.3D-02, -1.8D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.412528 2 N px 12 0.393177 2 N px 3 0.254294 1 C px 15 0.250221 2 N s 6 -0.201912 1 C s 7 0.200978 1 C px Vector 6 Occ=2.000000D+00 E=-3.614199D-01 MO Center= 3.0D-03, -1.7D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.449070 2 N py 13 0.424992 2 N py 4 0.290443 1 C py 8 0.226311 1 C py Vector 7 Occ=2.000000D+00 E=-3.068023D-01 MO Center= -3.6D-01, -4.4D-03, 8.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.803226 1 C s 5 0.356646 1 C pz 15 -0.274893 2 N s 9 0.181235 1 C pz 16 0.177842 2 N px 1 -0.157246 1 C s 12 0.155202 2 N px Vector 8 Occ=0.000000D+00 E=-1.846096D-02 MO Center= -1.3D-01, -8.0D-03, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.595589 3 H s 7 0.494971 1 C px 15 -0.477690 2 N s 3 0.414832 1 C px 16 -0.372078 2 N px 12 -0.240909 2 N px 9 0.232894 1 C pz 18 0.196648 2 N pz 19 0.181321 3 H s Vector 9 Occ=0.000000D+00 E= 2.338168D-02 MO Center= -2.1D-01, -8.2D-03, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.673218 1 C py 17 -0.544672 2 N py 4 0.453748 1 C py 13 -0.335997 2 N py Vector 10 Occ=0.000000D+00 E= 9.342509D-02 MO Center= -9.2D-02, 8.3D-04, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.235950 3 H s 15 -0.894154 2 N s 18 0.566241 2 N pz 16 0.367559 2 N px 7 -0.322451 1 C px 9 -0.257615 1 C pz 14 0.257117 2 N pz 5 -0.197207 1 C pz 12 0.194354 2 N px Vector 11 Occ=0.000000D+00 E= 4.094722D-01 MO Center= -3.7D-01, -2.2D-03, 6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.096534 1 C s 15 -2.061590 2 N s 9 -1.858530 1 C pz 18 -1.251898 2 N pz 7 0.909656 1 C px 20 -0.487244 3 H s 16 0.444425 2 N px 14 -0.232662 2 N pz Vector 12 Occ=0.000000D+00 E= 6.985967D-01 MO Center= -3.0D-01, 5.3D-03, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.834920 1 C pz 20 0.742112 3 H s 19 -0.721295 3 H s 9 -0.480244 1 C pz 18 0.401009 2 N pz 7 -0.330160 1 C px 3 0.257087 1 C px 2 -0.249217 1 C s 6 -0.177510 1 C s Vector 13 Occ=0.000000D+00 E= 7.365072D-01 MO Center= -3.7D-01, -2.0D-03, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.063806 1 C py 4 1.042699 1 C py Vector 14 Occ=0.000000D+00 E= 7.520239D-01 MO Center= -3.1D-01, -1.8D-03, 3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.992743 1 C px 7 -0.929971 1 C px 20 -0.515550 3 H s 19 0.414876 3 H s 18 -0.222195 2 N pz 9 -0.219918 1 C pz 16 0.209199 2 N px 6 0.188549 1 C s Vector 15 Occ=0.000000D+00 E= 9.309755D-01 MO Center= -1.7D-01, -7.6D-03, 4.2D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.898782 1 C s 19 -0.763242 3 H s 5 -0.734351 1 C pz 2 -0.533026 1 C s 20 0.513583 3 H s 9 0.359533 1 C pz 14 -0.345778 2 N pz 16 0.343764 2 N px 18 -0.341766 2 N pz 15 -0.306840 2 N s Vector 16 Occ=0.000000D+00 E= 1.089473D+00 MO Center= 1.6D-01, -2.3D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.168324 2 N py 13 -1.041291 2 N py 8 -0.461676 1 C py Vector 17 Occ=0.000000D+00 E= 1.094106D+00 MO Center= 2.5D-01, -3.0D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.171838 2 N px 12 -1.003004 2 N px 2 0.383308 1 C s 9 -0.380864 1 C pz 7 -0.284112 1 C px 18 -0.173111 2 N pz 5 0.168620 1 C pz 15 -0.165992 2 N s center of mass -------------- x = -0.13873224 y = -0.02457922 z = -0.08450483 moments of inertia (a.u.) ------------------ 36.688870909493 0.228137793731 13.245572723541 0.228137793731 42.559639907263 -0.433898741223 13.245572723541 -0.433898741223 5.890338977917 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.034871 0.919552 0.919552 -1.873974 1 0 1 0 0.015575 0.173768 0.173768 -0.331961 1 0 0 1 -1.138814 0.732252 0.732252 -2.603317 2 2 0 0 -8.959123 -6.079600 -6.079600 3.200078 2 1 1 0 0.009252 0.038624 0.038624 -0.067997 2 1 0 1 0.820034 3.642210 3.642210 -6.464385 2 0 2 0 -8.689151 -4.351100 -4.351100 0.013049 2 0 1 1 -0.035654 -0.140405 -0.140405 0.245156 2 0 0 2 -6.834438 -14.793198 -14.793198 22.751957 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.656944 -0.005251 1.149167 -0.025985 0.001242 0.038491 2 N 0.295350 -0.042901 -0.935469 0.041619 -0.002814 0.008892 3 H 0.000242 -0.000148 -2.950038 -0.015634 0.001572 -0.047383 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.871681 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 208.7 Time prior to 1st pass: 208.7 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302481 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613106 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8807533786 -1.17D+02 1.33D-03 6.18D-04 209.3 d= 0,ls=0.0,diis 2 -92.8808589422 -1.06D-04 4.96D-04 7.49D-05 209.4 d= 0,ls=0.0,diis 3 -92.8808473055 1.16D-05 3.80D-04 1.90D-04 209.4 d= 0,ls=0.0,diis 4 -92.8808664404 -1.91D-05 7.94D-05 5.24D-06 209.4 d= 0,ls=0.0,diis 5 -92.8808671231 -6.83D-07 8.85D-06 2.59D-08 209.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8808671275 -4.31D-09 1.51D-06 5.99D-10 209.5 d= 0,ls=0.0,diis 7 -92.8808671276 -1.34D-10 1.52D-07 2.95D-12 209.5 Total DFT energy = -92.880867127589 One electron energy = -171.850517899262 Coulomb energy = 67.709224679440 Exchange-Corr. energy = -12.546371846541 Nuclear repulsion energy = 23.806797938774 Numeric. integr. density = 14.000001142540 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429291D+01 MO Center= 1.7D-03, -1.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017467D+01 MO Center= -3.1D-01, -4.1D-03, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.476477D-01 MO Center= -1.1D-01, -9.8D-03, -2.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610713 2 N s 10 -0.211107 2 N s 11 0.207307 2 N s 5 -0.186443 1 C pz 2 0.156013 1 C s Vector 4 Occ=2.000000D+00 E=-6.544255D-01 MO Center= -1.1D-02, -1.0D-02, -8.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383266 2 N pz 18 0.285019 2 N pz 19 -0.258682 3 H s 15 -0.244992 2 N s 6 0.180521 1 C s Vector 5 Occ=2.000000D+00 E=-3.698116D-01 MO Center= -7.1D-02, -1.4D-02, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.441268 2 N px 12 0.418870 2 N px 3 0.274703 1 C px 7 0.204640 1 C px Vector 6 Occ=2.000000D+00 E=-3.683413D-01 MO Center= -9.1D-02, -1.2D-02, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.451628 2 N py 13 0.428479 2 N py 4 0.287293 1 C py 8 0.212248 1 C py Vector 7 Occ=2.000000D+00 E=-3.029661D-01 MO Center= -3.6D-01, -4.4D-03, 8.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.837163 1 C s 5 0.351126 1 C pz 15 -0.328173 2 N s 9 0.173885 1 C pz 1 -0.166301 1 C s Vector 8 Occ=0.000000D+00 E= 1.977978D-02 MO Center= -1.7D-01, -8.8D-03, 4.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.596667 1 C px 16 -0.493537 2 N px 20 0.489709 3 H s 3 0.429551 1 C px 15 -0.374150 2 N s 12 -0.294027 2 N px 9 0.182364 1 C pz 18 0.156006 2 N pz Vector 9 Occ=0.000000D+00 E= 3.353413D-02 MO Center= -2.3D-01, -7.1D-03, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.690956 1 C py 17 -0.554216 2 N py 4 0.451928 1 C py 13 -0.329913 2 N py Vector 10 Occ=0.000000D+00 E= 9.189709D-02 MO Center= -5.2D-02, 2.1D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.377427 3 H s 15 -0.992472 2 N s 18 0.615253 2 N pz 7 -0.276056 1 C px 14 0.240833 2 N pz 16 0.222103 2 N px 5 -0.186000 1 C pz Vector 11 Occ=0.000000D+00 E= 4.157488D-01 MO Center= -3.4D-01, -3.3D-03, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.236449 1 C s 15 -2.171688 2 N s 9 -2.072735 1 C pz 18 -1.334187 2 N pz 7 0.602616 1 C px 20 -0.518572 3 H s 16 0.302239 2 N px 14 -0.202638 2 N pz Vector 12 Occ=0.000000D+00 E= 6.746039D-01 MO Center= -1.9D-01, 5.5D-03, -7.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.931855 3 H s 19 0.867859 3 H s 5 -0.757116 1 C pz 18 -0.456542 2 N pz 2 0.307573 1 C s 9 0.274104 1 C pz 6 0.254694 1 C s 15 -0.184487 2 N s 16 0.150865 2 N px Vector 13 Occ=0.000000D+00 E= 7.393672D-01 MO Center= -3.2D-01, -3.6D-03, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056895 1 C py 4 1.039862 1 C py Vector 14 Occ=0.000000D+00 E= 7.420580D-01 MO Center= -3.1D-01, -4.7D-03, 6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024374 1 C px 7 -1.020084 1 C px 9 -0.242312 1 C pz 20 -0.212529 3 H s 19 0.167363 3 H s Vector 15 Occ=0.000000D+00 E= 9.803475D-01 MO Center= -2.9D-01, -5.0D-03, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324538 1 C s 2 -0.864481 1 C s 5 -0.762601 1 C pz 19 -0.584828 3 H s 18 -0.489526 2 N pz 15 -0.360713 2 N s 14 -0.268933 2 N pz 16 0.268106 2 N px 20 0.235648 3 H s 9 0.232963 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089081D+00 MO Center= 1.1D-03, -1.6D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176129 2 N py 13 -1.039178 2 N py 8 -0.481468 1 C py Vector 17 Occ=0.000000D+00 E= 1.090217D+00 MO Center= 5.8D-02, -2.2D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.164892 2 N px 12 -1.021730 2 N px 7 -0.423997 1 C px 2 0.270986 1 C s 9 -0.223091 1 C pz center of mass -------------- x = -0.26099680 y = -0.01887320 z = -0.12590893 moments of inertia (a.u.) ------------------ 38.512878562172 0.079857439743 9.074756138739 0.079857439743 40.866290891426 -0.253409151383 9.074756138739 -0.253409151383 2.360461313800 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.069694 1.797234 1.797234 -3.524775 1 0 1 0 0.011411 0.133174 0.133174 -0.254937 1 0 0 1 -1.177665 0.992336 0.992336 -3.162338 2 2 0 0 -8.714831 -5.406641 -5.406641 2.098450 2 1 1 0 0.001631 -0.012483 -0.012483 0.026597 2 1 0 1 0.525977 2.309929 2.309929 -4.093881 2 0 2 0 -8.577172 -4.291872 -4.291872 0.006572 2 0 1 1 -0.021697 -0.090359 -0.090359 0.159022 2 0 0 2 -6.859214 -15.321748 -15.321748 23.784283 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.591379 -0.007691 1.146936 -0.006354 0.000486 0.006611 2 N 0.003325 -0.029801 -1.013428 0.011442 -0.001241 0.012307 3 H 0.000220 -0.000185 -2.949958 -0.005088 0.000756 -0.018918 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880867 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 209.7 Time prior to 1st pass: 209.7 #quartets = 3.071D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302849 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1615071 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8825863442 -1.17D+02 6.51D-04 1.42D-04 209.8 d= 0,ls=0.0,diis 2 -92.8826147483 -2.84D-05 1.45D-04 4.28D-06 209.8 d= 0,ls=0.0,diis 3 -92.8826138868 8.62D-07 1.04D-04 1.43D-05 209.9 d= 0,ls=0.0,diis 4 -92.8826153925 -1.51D-06 2.01D-05 2.06D-07 209.9 d= 0,ls=0.0,diis 5 -92.8826154204 -2.79D-08 1.92D-06 1.51D-09 209.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826154206 -2.67D-10 4.39D-07 1.15D-10 210.0 d= 0,ls=0.0,diis 7 -92.8826154206 -1.64D-11 9.06D-08 1.16D-12 210.0 Total DFT energy = -92.882615420638 One electron energy = -172.456022626845 Coulomb energy = 68.014071825403 Exchange-Corr. energy = -12.569685343071 Nuclear repulsion energy = 24.129020723875 Numeric. integr. density = 14.000001648139 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429048D+01 MO Center= -1.1D-01, -3.4D-03, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984594 2 N s Vector 2 Occ=2.000000D+00 E=-1.017050D+01 MO Center= -2.3D-01, -7.0D-03, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984647 1 C s Vector 3 Occ=2.000000D+00 E=-9.525475D-01 MO Center= -1.4D-01, -4.3D-03, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612851 2 N s 10 -0.212553 2 N s 11 0.208896 2 N s 5 -0.192772 1 C pz 2 0.156056 1 C s Vector 4 Occ=2.000000D+00 E=-6.669573D-01 MO Center= -7.4D-02, -2.4D-03, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389058 2 N pz 18 0.283069 2 N pz 19 -0.263543 3 H s 15 -0.237969 2 N s 6 0.169706 1 C s Vector 5 Occ=2.000000D+00 E=-3.722808D-01 MO Center= -1.4D-01, -4.4D-03, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.435839 2 N py 13 0.414436 2 N py 4 0.276420 1 C py 8 0.199143 1 C py Vector 6 Occ=2.000000D+00 E=-3.722808D-01 MO Center= -1.4D-01, -4.4D-03, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.433331 2 N px 12 0.412051 2 N px 3 0.274830 1 C px 7 0.197997 1 C px Vector 7 Occ=2.000000D+00 E=-3.007119D-01 MO Center= -2.6D-01, -7.9D-03, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.846077 1 C s 5 0.352992 1 C pz 15 -0.340092 2 N s 9 0.173161 1 C pz 1 -0.168145 1 C s 18 -0.151849 2 N pz Vector 8 Occ=0.000000D+00 E= 3.820229D-02 MO Center= -2.0D-01, -6.1D-03, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.693798 1 C py 17 -0.555394 2 N py 4 0.447100 1 C py 13 -0.325209 2 N py Vector 9 Occ=0.000000D+00 E= 3.820230D-02 MO Center= -2.0D-01, -6.1D-03, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.689835 1 C px 16 -0.552222 2 N px 3 0.444546 1 C px 12 -0.323351 2 N px Vector 10 Occ=0.000000D+00 E= 9.145906D-02 MO Center= 1.5D-02, 3.1D-04, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.516180 3 H s 15 -1.082130 2 N s 18 0.649189 2 N pz 14 0.227626 2 N pz 19 0.180104 3 H s 5 -0.165144 1 C pz 6 -0.157867 1 C s Vector 11 Occ=0.000000D+00 E= 4.175287D-01 MO Center= -2.5D-01, -7.4D-03, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.301697 1 C s 15 -2.225096 2 N s 9 -2.185405 1 C pz 18 -1.372908 2 N pz 20 -0.515591 3 H s 7 0.233589 1 C px 14 -0.190109 2 N pz Vector 12 Occ=0.000000D+00 E= 6.654799D-01 MO Center= -7.5D-02, -2.3D-03, -8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.957926 3 H s 19 0.896818 3 H s 5 -0.721282 1 C pz 18 -0.481861 2 N pz 2 0.324208 1 C s 6 0.303508 1 C s 15 -0.282076 2 N s 9 0.176466 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398655D-01 MO Center= -2.4D-01, -7.1D-03, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.978386 1 C px 3 0.964682 1 C px 8 -0.390426 1 C py 4 0.384958 1 C py Vector 14 Occ=0.000000D+00 E= 7.398655D-01 MO Center= -2.4D-01, -7.1D-03, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.984081 1 C py 4 0.970299 1 C py 7 0.388536 1 C px 3 -0.383104 1 C px Vector 15 Occ=0.000000D+00 E= 9.928482D-01 MO Center= -2.4D-01, -7.4D-03, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.478522 1 C s 2 -0.984201 1 C s 5 -0.774181 1 C pz 18 -0.590597 2 N pz 19 -0.514677 3 H s 15 -0.367055 2 N s 9 0.199486 1 C pz 14 -0.190751 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089172D+00 MO Center= -1.1D-01, -3.4D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.175427 2 N px 12 -1.033773 2 N px 7 -0.490184 1 C px Vector 17 Occ=0.000000D+00 E= 1.089172D+00 MO Center= -1.1D-01, -3.5D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.182148 2 N py 13 -1.039685 2 N py 8 -0.492988 1 C py center of mass -------------- x = -0.29748275 y = -0.00918063 z = -0.16530741 moments of inertia (a.u.) ------------------ 39.483916909448 -0.013034679019 4.220029182975 -0.013034679019 39.934579868634 0.121955520089 4.220029182975 0.121955520089 0.451416557280 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.126289 2.071788 2.071788 -4.017286 1 0 1 0 0.003797 0.063961 0.063961 -0.124125 1 0 0 1 -1.181781 1.256244 1.256244 -3.694270 2 2 0 0 -8.583890 -5.002263 -5.002263 1.420636 2 1 1 0 -0.001846 -0.022623 -0.022623 0.043400 2 1 0 1 0.200896 0.823613 0.823613 -1.446329 2 0 2 0 -8.522674 -4.262000 -4.262000 0.001327 2 0 1 1 0.006079 0.023069 0.023069 -0.040060 2 0 0 2 -6.917082 -15.671404 -15.671404 24.425726 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.435827 -0.013158 1.129044 0.001663 0.000051 -0.015561 2 N -0.200345 -0.006411 -1.074102 -0.001426 -0.000048 0.013350 3 H 0.000088 -0.000295 -2.949818 -0.000237 -0.000003 0.002211 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882615 string: sum0,sum0_old= 0.18980622036896563 0.20442647351600685 2 T 5.0000000000000010E-002 0 @zts 5 0.063727 0.300079 -92.9074783 -92.7816450 -92.8826154 -92.7795626 -92.8444192 string: Path Energy # 5 string: 1 -92.907478347858941 string: 2 -92.904453050953038 string: 3 -92.896819234408198 string: 4 -92.884606951683025 string: 5 -92.867769531962722 string: 6 -92.847051182410823 string: 7 -92.824599012866287 string: 8 -92.802875291102282 string: 9 -92.786919039684875 string: 10 -92.779562585942273 string: 11 -92.781644987955147 string: 12 -92.791502712988816 string: 13 -92.805521891384032 string: 14 -92.820687614452680 string: 15 -92.837322272630331 string: 16 -92.851664938119228 string: 17 -92.862741601197484 string: 18 -92.871681305764326 string: 19 -92.880867127588630 string: 20 -92.882615420638231 string: iteration # 6 string: = 9.4903110184482824E-003 string: = 9.4903110184482824E-003 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 210.2 Time prior to 1st pass: 210.2 #quartets = 3.069D+03 #integrals = 7.538D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302834 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614970 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075353162 -1.17D+02 2.99D-04 3.31D-05 210.4 d= 0,ls=0.0,diis 2 -92.9075375919 -2.28D-06 1.66D-04 9.51D-06 210.5 d= 0,ls=0.0,diis 3 -92.9075369492 6.43D-07 9.48D-05 1.56D-05 210.5 d= 0,ls=0.0,diis 4 -92.9075385575 -1.61D-06 1.62D-05 4.47D-07 210.5 d= 0,ls=0.0,diis 5 -92.9075386101 -5.25D-08 9.76D-07 2.90D-10 210.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075386101 -3.52D-11 2.39D-07 5.47D-11 210.6 d= 0,ls=0.0,diis 7 -92.9075386101 -6.54D-12 9.95D-09 1.84D-14 210.7 Total DFT energy = -92.907538610101 One electron energy = -172.121658012582 Coulomb energy = 67.870463179776 Exchange-Corr. energy = -12.567681219648 Nuclear repulsion energy = 23.911337442353 Numeric. integr. density = 14.000000254416 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427747D+01 MO Center= 9.8D-10, 1.4D-10, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985345 2 N s Vector 2 Occ=2.000000D+00 E=-1.017753D+01 MO Center= -1.3D-09, -1.6D-10, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.456821D-01 MO Center= 4.5D-09, 6.1D-10, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608560 2 N s 5 0.212024 1 C pz 14 -0.197690 2 N pz 10 -0.195251 2 N s 11 0.187768 2 N s 2 0.173256 1 C s 18 -0.162488 2 N pz 1 -0.156267 1 C s Vector 4 Occ=2.000000D+00 E=-6.037488D-01 MO Center= 3.1D-09, 3.6D-10, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397614 1 C s 5 -0.308359 1 C pz 19 0.289040 3 H s 9 -0.184149 1 C pz 15 -0.175748 2 N s Vector 5 Occ=2.000000D+00 E=-3.659555D-01 MO Center= 1.5D-07, 1.8D-08, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565222 2 N s 14 0.416871 2 N pz 18 0.359381 2 N pz 5 -0.238847 1 C pz 20 0.154746 3 H s Vector 6 Occ=2.000000D+00 E=-3.646677D-01 MO Center= -1.8D-07, 1.7D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378276 2 N px 3 0.364601 1 C px 16 0.333645 2 N px 7 0.328874 1 C px Vector 7 Occ=2.000000D+00 E=-3.646677D-01 MO Center= -3.3D-10, -2.4D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378276 2 N py 4 0.364601 1 C py 17 0.333645 2 N py 8 0.328874 1 C py Vector 8 Occ=0.000000D+00 E= 3.105805D-02 MO Center= -3.1D-08, -9.8D-10, -2.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.675937 1 C px 16 -0.642589 2 N px 12 -0.402445 2 N px 3 0.383742 1 C px Vector 9 Occ=0.000000D+00 E= 3.105805D-02 MO Center= -2.2D-10, -2.8D-09, -2.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.675937 1 C py 17 -0.642589 2 N py 13 -0.402445 2 N py 4 0.383742 1 C py Vector 10 Occ=0.000000D+00 E= 1.030535D-01 MO Center= 3.3D-08, 4.0D-09, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.708946 3 H s 6 1.699405 1 C s 9 -0.528373 1 C pz 18 0.258673 2 N pz 5 -0.234446 1 C pz 15 -0.234288 2 N s 14 0.175114 2 N pz 19 -0.175935 3 H s Vector 11 Occ=0.000000D+00 E= 3.654627D-01 MO Center= 1.5D-08, 2.0D-09, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.928014 1 C pz 15 -2.863538 2 N s 20 1.998167 3 H s 6 1.431056 1 C s 18 1.229626 2 N pz 19 -0.341523 3 H s 2 -0.177671 1 C s 5 0.164452 1 C pz Vector 12 Occ=0.000000D+00 E= 6.941665D-01 MO Center= -2.1D-09, -2.1D-10, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.068314 1 C px 3 1.049594 1 C px Vector 13 Occ=0.000000D+00 E= 6.941665D-01 MO Center= -1.4D-09, 1.3D-11, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068314 1 C py 4 1.049594 1 C py Vector 14 Occ=0.000000D+00 E= 8.519673D-01 MO Center= -1.1D-08, -1.4D-09, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.418426 1 C pz 15 -1.069969 2 N s 20 1.003088 3 H s 5 -0.896181 1 C pz 19 0.623719 3 H s 6 -0.317082 1 C s 14 -0.185491 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006650D+00 MO Center= -2.0D-08, -2.6D-09, 8.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.547006 2 N pz 6 1.350080 1 C s 15 -1.345958 2 N s 19 0.881627 3 H s 9 0.822225 1 C pz 5 0.592748 1 C pz 20 -0.521969 3 H s 14 -0.477784 2 N pz 2 0.222971 1 C s 11 -0.169259 2 N s Vector 16 Occ=0.000000D+00 E= 1.137030D+00 MO Center= 3.2D-08, -8.4D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.152450 2 N px 12 -1.006831 2 N px 7 -0.447191 1 C px 17 -0.314195 2 N py 13 0.274494 2 N py Vector 17 Occ=0.000000D+00 E= 1.137030D+00 MO Center= 4.6D-09, 1.3D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.152450 2 N py 13 -1.006831 2 N py 8 -0.447191 1 C py 16 0.314195 2 N px 12 -0.274494 2 N px center of mass -------------- x = -0.00000000 y = 0.00000000 z = 0.10973317 moments of inertia (a.u.) ------------------ 40.584138966382 -0.000000000000 -0.000000058937 -0.000000000000 40.584138966382 -0.000000008023 -0.000000058937 -0.000000008023 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.069988 -0.543208 -0.543208 0.016428 2 2 0 0 -8.430977 -4.215488 -4.215488 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.430977 -4.215488 -4.215488 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.445393 -16.108101 -16.108101 24.770808 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.946955 0.000000 0.000000 0.012087 2 N 0.000000 0.000000 1.235512 -0.000000 -0.000000 -0.014585 3 H 0.000000 0.000000 -2.950429 -0.000000 -0.000000 0.002498 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907539 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 210.8 Time prior to 1st pass: 210.8 #quartets = 3.069D+03 #integrals = 2.257D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302811 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614858 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9044924004 -1.17D+02 7.61D-04 2.47D-04 211.7 d= 0,ls=0.0,diis 2 -92.9045332865 -4.09D-05 1.80D-04 7.22D-06 211.7 d= 0,ls=0.0,diis 3 -92.9045321618 1.12D-06 1.23D-04 1.99D-05 211.7 d= 0,ls=0.0,diis 4 -92.9045340730 -1.91D-06 3.13D-05 1.87D-06 211.8 d= 0,ls=0.0,diis 5 -92.9045342830 -2.10D-07 3.75D-06 8.43D-09 211.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.9045342843 -1.22D-09 4.92D-07 1.37D-10 211.8 d= 0,ls=0.0,diis 7 -92.9045342843 -2.49D-11 5.10D-08 3.27D-13 211.9 Total DFT energy = -92.904534284282 One electron energy = -172.205781775173 Coulomb energy = 67.912390873641 Exchange-Corr. energy = -12.570793650657 Nuclear repulsion energy = 23.959650267907 Numeric. integr. density = 14.000000456618 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427781D+01 MO Center= 9.8D-02, -2.8D-03, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985196 2 N s Vector 2 Occ=2.000000D+00 E=-1.017670D+01 MO Center= -9.3D-02, -2.2D-03, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.463754D-01 MO Center= 2.5D-02, -2.5D-03, 1.5D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595522 2 N s 5 0.207733 1 C pz 10 -0.194811 2 N s 14 -0.195328 2 N pz 11 0.189067 2 N s 2 0.173967 1 C s 1 -0.156477 1 C s 18 -0.154907 2 N pz 6 0.154131 1 C s Vector 4 Occ=2.000000D+00 E=-6.046974D-01 MO Center= -4.7D-02, -9.8D-04, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398223 1 C s 5 -0.310219 1 C pz 19 0.290708 3 H s 15 -0.189635 2 N s 9 -0.176864 1 C pz 20 0.151344 3 H s Vector 5 Occ=2.000000D+00 E=-3.707745D-01 MO Center= 1.7D-01, -2.1D-03, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.441651 2 N s 12 0.293361 2 N px 14 0.258538 2 N pz 16 0.258173 2 N px 3 0.222133 1 C px 18 0.219031 2 N pz 7 0.214006 1 C px 5 -0.187949 1 C pz 6 -0.154480 1 C s Vector 6 Occ=2.000000D+00 E=-3.651276D-01 MO Center= 7.3D-03, -2.5D-03, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378812 2 N py 4 0.364044 1 C py 17 0.334389 2 N py 8 0.328061 1 C py Vector 7 Occ=2.000000D+00 E=-3.605953D-01 MO Center= -8.3D-02, -3.7D-03, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.359844 2 N s 14 0.331102 2 N pz 3 -0.288904 1 C px 18 0.285965 2 N pz 7 -0.248037 1 C px 12 -0.232838 2 N px 16 -0.204412 2 N px Vector 8 Occ=0.000000D+00 E= 1.552189D-02 MO Center= -1.3D-01, -3.0D-03, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.585156 1 C px 16 0.584565 2 N px 6 0.535983 1 C s 20 -0.517301 3 H s 12 0.385516 2 N px 3 -0.353327 1 C px 9 -0.181971 1 C pz Vector 9 Occ=0.000000D+00 E= 3.099028D-02 MO Center= -1.0D-02, -2.5D-03, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.676845 1 C py 17 -0.642488 2 N py 13 -0.402311 2 N py 4 0.384373 1 C py Vector 10 Occ=0.000000D+00 E= 1.231422D-01 MO Center= 7.1D-02, 3.1D-04, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.686075 3 H s 6 1.649652 1 C s 9 -0.515141 1 C pz 7 0.375738 1 C px 18 0.297096 2 N pz 15 -0.270999 2 N s 5 -0.238375 1 C pz 16 -0.228385 2 N px 14 0.173984 2 N pz Vector 11 Occ=0.000000D+00 E= 3.615283D-01 MO Center= 6.1D-02, -1.1D-03, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.845053 1 C pz 15 -2.816406 2 N s 20 1.887761 3 H s 6 1.442659 1 C s 18 1.182765 2 N pz 19 -0.312944 3 H s 7 0.310649 1 C px 16 0.260828 2 N px 2 -0.168672 1 C s 5 0.156208 1 C pz Vector 12 Occ=0.000000D+00 E= 6.944015D-01 MO Center= -1.0D-01, -2.2D-03, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069361 1 C py 4 1.050886 1 C py Vector 13 Occ=0.000000D+00 E= 6.987560D-01 MO Center= -2.5D-01, -3.2D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.049460 1 C px 7 -1.047238 1 C px 20 0.239576 3 H s 9 0.235427 1 C pz 15 -0.161117 2 N s Vector 14 Occ=0.000000D+00 E= 8.371739D-01 MO Center= -2.3D-01, -3.1D-03, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.310511 1 C pz 15 -1.020304 2 N s 20 0.895296 3 H s 5 -0.827611 1 C pz 19 0.690533 3 H s 6 -0.339496 1 C s 14 -0.209348 2 N pz Vector 15 Occ=0.000000D+00 E= 9.954017D-01 MO Center= 3.9D-02, -2.3D-03, 4.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.495362 2 N pz 6 1.281051 1 C s 15 -1.217707 2 N s 19 0.836979 3 H s 5 0.683204 1 C pz 20 -0.626032 3 H s 9 0.554375 1 C pz 14 -0.432073 2 N pz 2 0.293352 1 C s Vector 16 Occ=0.000000D+00 E= 1.136557D+00 MO Center= 1.0D-01, -2.8D-03, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.194818 2 N py 13 -1.043456 2 N py 8 -0.464443 1 C py Vector 17 Occ=0.000000D+00 E= 1.140927D+00 MO Center= 2.4D-01, -1.8D-03, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150231 2 N px 12 -1.006371 2 N px 6 0.428870 1 C s 7 -0.395259 1 C px 9 0.359840 1 C pz 2 -0.275932 1 C s 14 -0.232865 2 N pz 15 -0.206092 2 N s 18 0.186135 2 N pz 5 -0.160874 1 C pz center of mass -------------- x = 0.01840651 y = -0.00461074 z = 0.07239044 moments of inertia (a.u.) ------------------ 39.485271882975 0.002824705896 -5.070104485372 0.002824705896 40.325169969464 0.031473324971 -5.070104485372 0.031473324971 0.839963931983 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032533 -0.140425 -0.140425 0.248318 1 0 1 0 0.001502 0.031837 0.031837 -0.062172 1 0 0 1 -1.053984 -0.283082 -0.283082 -0.487821 2 2 0 0 -8.446495 -4.435492 -4.435492 0.424488 2 1 1 0 0.000375 0.001466 0.001466 -0.002557 2 1 0 1 -0.207250 -1.379959 -1.379959 2.552668 2 0 2 0 -8.429127 -4.214715 -4.214715 0.000304 2 0 1 1 0.001841 0.011170 0.011170 -0.020498 2 0 0 2 -7.391518 -15.760612 -15.760612 24.129706 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.174987 -0.004165 -0.969189 -0.017464 -0.000127 0.008994 2 N 0.185459 -0.005338 1.182534 0.007117 0.000077 -0.019479 3 H 0.000029 0.000180 -2.950430 0.010347 0.000050 0.010484 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904534 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 212.0 Time prior to 1st pass: 212.0 #quartets = 3.069D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302794 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614767 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8967558263 -1.17D+02 1.40D-03 7.71D-04 212.6 d= 0,ls=0.0,diis 2 -92.8969045753 -1.49D-04 2.21D-04 1.32D-05 212.6 d= 0,ls=0.0,diis 3 -92.8969036230 9.52D-07 1.51D-04 3.05D-05 212.6 d= 0,ls=0.0,diis 4 -92.8969065517 -2.93D-06 4.26D-05 3.27D-06 212.7 d= 0,ls=0.0,diis 5 -92.8969069180 -3.66D-07 6.80D-06 3.39D-08 212.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8969069226 -4.64D-09 1.05D-06 5.26D-10 212.7 d= 0,ls=0.0,diis 7 -92.8969069227 -1.06D-10 1.21D-07 1.60D-12 212.8 Total DFT energy = -92.896906922703 One electron energy = -171.854944336718 Coulomb energy = 67.728564710186 Exchange-Corr. energy = -12.556033580290 Nuclear repulsion energy = 23.785506284119 Numeric. integr. density = 14.000000109819 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428183D+01 MO Center= 1.9D-01, -5.6D-03, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984921 2 N s Vector 2 Occ=2.000000D+00 E=-1.017905D+01 MO Center= -1.9D-01, -4.4D-03, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.439535D-01 MO Center= 4.8D-02, -5.0D-03, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569838 2 N s 5 0.193005 1 C pz 10 -0.193529 2 N s 11 0.191408 2 N s 14 -0.186226 2 N pz 2 0.174797 1 C s 6 0.163490 1 C s 1 -0.155406 1 C s Vector 4 Occ=2.000000D+00 E=-5.998812D-01 MO Center= -9.2D-02, -2.1D-03, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405742 1 C s 5 -0.309064 1 C pz 19 0.289341 3 H s 15 -0.230681 2 N s 9 -0.165040 1 C pz 20 0.157221 3 H s Vector 5 Occ=2.000000D+00 E=-3.763184D-01 MO Center= 2.2D-01, -5.0D-03, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474643 2 N s 12 0.313109 2 N px 16 0.274496 2 N px 14 0.222723 2 N pz 5 -0.205589 1 C pz 6 -0.198140 1 C s 7 0.193080 1 C px 18 0.184257 2 N pz 3 0.182076 1 C px Vector 6 Occ=2.000000D+00 E=-3.634706D-01 MO Center= 1.4D-02, -5.1D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.380223 2 N py 4 0.360625 1 C py 17 0.339206 2 N py 8 0.327397 1 C py Vector 7 Occ=2.000000D+00 E=-3.551030D-01 MO Center= -6.6D-02, -6.5D-03, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362858 2 N pz 15 0.330744 2 N s 3 -0.313762 1 C px 18 0.310223 2 N pz 7 -0.263150 1 C px 12 -0.187407 2 N px 16 -0.168234 2 N px Vector 8 Occ=0.000000D+00 E=-1.518490D-02 MO Center= -1.6D-01, -5.0D-03, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669447 1 C s 20 -0.611305 3 H s 16 0.520578 2 N px 7 -0.474194 1 C px 12 0.376107 2 N px 3 -0.324873 1 C px 9 -0.195321 1 C pz 19 -0.155359 3 H s Vector 9 Occ=0.000000D+00 E= 2.659786D-02 MO Center= -2.5D-02, -4.9D-03, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.670195 1 C py 17 -0.633767 2 N py 13 -0.401401 2 N py 4 0.387938 1 C py Vector 10 Occ=0.000000D+00 E= 1.484619D-01 MO Center= 5.2D-02, -1.6D-04, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.729256 3 H s 6 1.597988 1 C s 9 -0.558127 1 C pz 7 0.553116 1 C px 18 0.354261 2 N pz 15 -0.301740 2 N s 16 -0.270462 2 N px 5 -0.262215 1 C pz 3 0.189589 1 C px 14 0.174243 2 N pz Vector 11 Occ=0.000000D+00 E= 3.540883D-01 MO Center= 1.8D-02, -3.2D-03, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.652709 2 N s 9 2.582157 1 C pz 20 1.525662 3 H s 6 1.501344 1 C s 18 1.077989 2 N pz 7 0.603099 1 C px 16 0.469332 2 N px 19 -0.234402 3 H s Vector 12 Occ=0.000000D+00 E= 6.956924D-01 MO Center= -2.1D-01, -4.4D-03, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070126 1 C py 4 1.051142 1 C py Vector 13 Occ=0.000000D+00 E= 7.114354D-01 MO Center= -4.5D-01, -6.1D-03, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.047554 1 C px 7 -0.996505 1 C px 9 0.494737 1 C pz 20 0.434573 3 H s 15 -0.311707 2 N s 6 0.236116 1 C s 18 0.211315 2 N pz 16 0.197932 2 N px Vector 14 Occ=0.000000D+00 E= 8.109155D-01 MO Center= -3.2D-01, -5.0D-03, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.896118 1 C pz 19 0.791967 3 H s 15 -0.737662 2 N s 5 -0.722537 1 C pz 20 0.558754 3 H s 6 -0.407303 1 C s 14 -0.247414 2 N pz 12 0.198132 2 N px Vector 15 Occ=0.000000D+00 E= 9.645036D-01 MO Center= 8.0D-02, -3.7D-03, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.260874 2 N pz 6 1.114113 1 C s 15 -0.922792 2 N s 20 -0.848559 3 H s 5 0.830190 1 C pz 19 0.812460 3 H s 2 0.365602 1 C s 14 -0.283366 2 N pz 16 0.256501 2 N px 7 0.195010 1 C px Vector 16 Occ=0.000000D+00 E= 1.133311D+00 MO Center= 2.0D-01, -5.6D-03, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.190791 2 N py 13 -1.042865 2 N py 8 -0.458181 1 C py Vector 17 Occ=0.000000D+00 E= 1.140593D+00 MO Center= 3.7D-01, -4.4D-03, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.046870 2 N px 12 -0.935885 2 N px 6 0.718563 1 C s 9 0.468917 1 C pz 14 -0.439404 2 N pz 2 -0.392642 1 C s 18 0.392839 2 N pz 15 -0.302274 2 N s 5 -0.242650 1 C pz 7 -0.218468 1 C px center of mass -------------- x = 0.03145507 y = -0.00922542 z = 0.02721195 moments of inertia (a.u.) ------------------ 37.349081013834 0.010612262257 -9.697243799945 0.010612262257 40.632951199134 0.059518425136 -9.697243799945 0.059518425136 3.284121052332 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.057503 -0.240870 -0.240870 0.424237 1 0 1 0 0.002930 0.063703 0.063703 -0.124475 1 0 0 1 -1.018514 0.039681 0.039681 -1.097876 2 2 0 0 -8.544777 -5.099968 -5.099968 1.655160 2 1 1 0 0.001358 0.005289 0.005289 -0.009219 2 1 0 1 -0.391856 -2.625747 -2.625747 4.859638 2 0 2 0 -8.474175 -4.237694 -4.237694 0.001212 2 0 1 1 0.003279 0.018356 0.018356 -0.033432 2 0 0 2 -7.313318 -15.157247 -15.157247 23.001177 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.351156 -0.008387 -0.979667 -0.035758 -0.000211 -0.004756 2 N 0.361603 -0.010623 1.104370 0.017329 0.000126 -0.005191 3 H -0.000047 0.000205 -2.950468 0.018429 0.000084 0.009948 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896907 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 213.0 Time prior to 1st pass: 213.0 #quartets = 3.070D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302777 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614666 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8844775728 -1.17D+02 1.98D-03 1.51D-03 213.1 d= 0,ls=0.0,diis 2 -92.8847870663 -3.09D-04 2.43D-04 2.03D-05 213.1 d= 0,ls=0.0,diis 3 -92.8847881280 -1.06D-06 1.63D-04 2.98D-05 213.1 d= 0,ls=0.0,diis 4 -92.8847907002 -2.57D-06 5.71D-05 6.44D-06 213.2 d= 0,ls=0.0,diis 5 -92.8847914224 -7.22D-07 4.34D-06 6.04D-09 213.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8847914241 -1.66D-09 6.32D-07 9.02D-11 213.2 d= 0,ls=0.0,diis 7 -92.8847914241 -1.70D-11 2.32D-07 1.51D-11 213.3 Total DFT energy = -92.884791424069 One electron energy = -171.740768064926 Coulomb energy = 67.667658601802 Exchange-Corr. energy = -12.544202227412 Nuclear repulsion energy = 23.732520266466 Numeric. integr. density = 13.999999510755 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428424D+01 MO Center= 2.5D-01, -7.2D-03, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984764 2 N s Vector 2 Occ=2.000000D+00 E=-1.018006D+01 MO Center= -2.9D-01, -6.7D-03, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984614 1 C s Vector 3 Occ=2.000000D+00 E=-9.476171D-01 MO Center= 4.5D-02, -6.8D-03, 8.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546439 2 N s 10 -0.192491 2 N s 11 0.193212 2 N s 2 0.175902 1 C s 5 0.175663 1 C pz 14 -0.175059 2 N pz 6 0.165224 1 C s 1 -0.155058 1 C s Vector 4 Occ=2.000000D+00 E=-5.854536D-01 MO Center= -1.4D-01, -3.2D-03, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.418370 1 C s 5 -0.305831 1 C pz 15 -0.283352 2 N s 19 0.283376 3 H s 20 0.166225 3 H s 9 -0.158124 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822977D-01 MO Center= 2.2D-01, -6.7D-03, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466912 2 N s 12 0.339982 2 N px 16 0.297789 2 N px 6 -0.232983 1 C s 5 -0.207535 1 C pz 7 0.190472 1 C px 3 0.167460 1 C px 14 0.158377 2 N pz Vector 6 Occ=2.000000D+00 E=-3.645794D-01 MO Center= 1.4D-03, -7.0D-03, 4.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.383201 2 N py 4 0.356928 1 C py 17 0.344647 2 N py 8 0.322555 1 C py Vector 7 Occ=2.000000D+00 E=-3.504266D-01 MO Center= -6.1D-02, -8.7D-03, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.400000 2 N pz 15 0.339538 2 N s 18 0.340301 2 N pz 3 -0.321737 1 C px 7 -0.257997 1 C px Vector 8 Occ=0.000000D+00 E=-4.265860D-02 MO Center= -1.7D-01, -6.5D-03, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.700318 1 C s 20 -0.610832 3 H s 16 0.473771 2 N px 7 -0.381775 1 C px 12 0.364719 2 N px 3 -0.297309 1 C px 19 -0.184441 3 H s 9 -0.161328 1 C pz 18 -0.161569 2 N pz Vector 9 Occ=0.000000D+00 E= 2.639032D-02 MO Center= -6.3D-02, -6.9D-03, -8.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671429 1 C py 17 -0.629066 2 N py 13 -0.399436 2 N py 4 0.391214 1 C py Vector 10 Occ=0.000000D+00 E= 1.637286D-01 MO Center= 1.9D-02, -5.8D-04, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.782803 3 H s 6 -1.467970 1 C s 9 0.689826 1 C pz 7 -0.644598 1 C px 18 -0.373661 2 N pz 5 0.300784 1 C pz 16 0.282059 2 N px 15 0.248234 2 N s 3 -0.212167 1 C px 14 -0.163437 2 N pz Vector 11 Occ=0.000000D+00 E= 3.463114D-01 MO Center= -1.7D-01, -6.0D-03, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.535895 2 N s 9 -2.235921 1 C pz 6 -1.724669 1 C s 18 -0.961381 2 N pz 20 -0.951583 3 H s 7 -0.892222 1 C px 16 -0.608886 2 N px Vector 12 Occ=0.000000D+00 E= 6.966787D-01 MO Center= -3.2D-01, -6.6D-03, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069247 1 C py 4 1.051073 1 C py Vector 13 Occ=0.000000D+00 E= 7.254918D-01 MO Center= -6.0D-01, -9.5D-03, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027395 1 C px 7 -0.958908 1 C px 9 0.799937 1 C pz 20 0.541295 3 H s 15 -0.410969 2 N s 16 0.267565 2 N px 6 0.240847 1 C s 18 0.224421 2 N pz 5 -0.170849 1 C pz 2 -0.161666 1 C s Vector 14 Occ=0.000000D+00 E= 8.098870D-01 MO Center= -2.6D-01, -5.2D-03, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.237581 1 C pz 19 0.906106 3 H s 5 -0.613624 1 C pz 6 -0.603698 1 C s 14 -0.261653 2 N pz 18 -0.254419 2 N pz 3 -0.225326 1 C px 15 -0.213242 2 N s 12 0.203909 2 N px Vector 15 Occ=0.000000D+00 E= 9.250315D-01 MO Center= 5.9D-02, -4.5D-03, -4.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.077782 1 C s 20 -1.046282 3 H s 18 1.024098 2 N pz 5 0.914803 1 C pz 19 0.774092 3 H s 15 -0.707560 2 N s 16 0.382245 2 N px 2 0.331706 1 C s 9 -0.331382 1 C pz 7 0.211211 1 C px Vector 16 Occ=0.000000D+00 E= 1.130849D+00 MO Center= 2.6D-01, -7.2D-03, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191154 2 N py 13 -1.042303 2 N py 8 -0.460312 1 C py Vector 17 Occ=0.000000D+00 E= 1.140610D+00 MO Center= 4.3D-01, -5.9D-03, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.997733 2 N px 12 -0.906271 2 N px 6 0.772476 1 C s 14 -0.536478 2 N pz 18 0.506508 2 N pz 9 0.496233 1 C pz 2 -0.341486 1 C s 15 -0.340294 2 N s 5 -0.276532 1 C pz center of mass -------------- x = 0.00330446 y = -0.01266976 z = -0.03076646 moments of inertia (a.u.) ------------------ 33.486990398758 0.007268270962 -12.979130135606 0.007268270962 40.334811424783 0.053263908907 -12.979130135606 0.053263908907 6.848187366340 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.061875 -0.052914 -0.052914 0.043954 1 0 1 0 0.003853 0.087402 0.087402 -0.170951 1 0 0 1 -0.969581 0.455555 0.455555 -1.880691 2 2 0 0 -8.685519 -6.054659 -6.054659 3.423798 2 1 1 0 0.002092 0.003141 0.003141 -0.004190 2 1 0 1 -0.569170 -3.528231 -3.528231 6.487293 2 0 2 0 -8.518354 -4.260307 -4.260307 0.002259 2 0 1 1 0.002457 0.012107 0.012107 -0.021756 2 0 0 2 -7.214255 -14.143704 -14.143704 21.073153 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.550930 -0.012587 -0.967504 -0.047013 -0.000448 0.022919 2 N 0.478488 -0.013673 0.982108 0.018128 0.000220 -0.019454 3 H 0.000121 0.000280 -2.950425 0.028885 0.000228 -0.003464 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 4 energy= -92.884791 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 213.5 Time prior to 1st pass: 213.5 #quartets = 3.070D+03 #integrals = 2.249D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302756 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614554 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8677311937 -1.16D+02 2.59D-03 2.48D-03 213.8 d= 0,ls=0.0,diis 2 -92.8682483106 -5.17D-04 3.78D-04 4.09D-05 213.8 d= 0,ls=0.0,diis 3 -92.8682434831 4.83D-06 2.77D-04 1.19D-04 213.9 d= 0,ls=0.0,diis 4 -92.8682558620 -1.24D-05 6.48D-05 6.93D-06 213.9 d= 0,ls=0.0,diis 5 -92.8682566693 -8.07D-07 6.52D-06 1.25D-08 213.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8682566725 -3.24D-09 1.24D-06 7.15D-10 214.0 d= 0,ls=0.0,diis 7 -92.8682566726 -1.03D-10 4.05D-07 3.48D-11 214.0 Total DFT energy = -92.868256672605 One electron energy = -171.395834821945 Coulomb energy = 67.484611209034 Exchange-Corr. energy = -12.522297288235 Nuclear repulsion energy = 23.565264228541 Numeric. integr. density = 13.999999272222 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428909D+01 MO Center= 3.1D-01, -8.6D-03, 4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.018300D+01 MO Center= -3.9D-01, -8.7D-03, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984681 1 C s Vector 3 Occ=2.000000D+00 E=-9.516203D-01 MO Center= 4.2D-02, -8.4D-03, 3.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532078 2 N s 11 0.193812 2 N s 10 -0.191540 2 N s 2 0.175608 1 C s 6 0.164741 1 C s 14 -0.159288 2 N pz 1 -0.153636 1 C s 5 0.153347 1 C pz Vector 4 Occ=2.000000D+00 E=-5.661295D-01 MO Center= -1.7D-01, -4.4D-03, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433133 1 C s 15 -0.345567 2 N s 5 -0.297773 1 C pz 19 0.272948 3 H s 20 0.176395 3 H s 9 -0.155911 1 C pz Vector 5 Occ=2.000000D+00 E=-3.886791D-01 MO Center= 2.3D-01, -8.2D-03, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466752 2 N s 12 0.353650 2 N px 16 0.310859 2 N px 6 -0.265980 1 C s 5 -0.213879 1 C pz 7 0.173739 1 C px Vector 6 Occ=2.000000D+00 E=-3.653442D-01 MO Center= -6.2D-03, -8.7D-03, 2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.387076 2 N py 4 0.351468 1 C py 17 0.352823 2 N py 8 0.316651 1 C py Vector 7 Occ=2.000000D+00 E=-3.452545D-01 MO Center= -8.5D-02, -1.0D-02, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411773 2 N pz 18 0.357437 2 N pz 3 -0.335964 1 C px 15 0.318288 2 N s 7 -0.254755 1 C px 6 0.179914 1 C s Vector 8 Occ=0.000000D+00 E=-6.683000D-02 MO Center= -1.5D-01, -7.5D-03, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680879 1 C s 20 -0.590389 3 H s 16 0.430382 2 N px 12 0.344176 2 N px 7 -0.307851 1 C px 3 -0.269980 1 C px 18 -0.229552 2 N pz 19 -0.203515 3 H s 14 -0.164843 2 N pz Vector 9 Occ=0.000000D+00 E= 2.439703D-02 MO Center= -1.1D-01, -8.7D-03, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669506 1 C py 17 -0.619757 2 N py 4 0.396709 1 C py 13 -0.396864 2 N py Vector 10 Occ=0.000000D+00 E= 1.594407D-01 MO Center= -1.5D-02, -1.5D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.729943 3 H s 6 -1.224442 1 C s 9 0.840665 1 C pz 7 -0.626253 1 C px 18 -0.361232 2 N pz 5 0.338718 1 C pz 16 0.280621 2 N px 3 -0.219171 1 C px 14 -0.151094 2 N pz Vector 11 Occ=0.000000D+00 E= 3.418252D-01 MO Center= -4.0D-01, -8.8D-03, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.434097 2 N s 6 -1.978292 1 C s 9 -1.826303 1 C pz 7 -1.197568 1 C px 18 -0.863359 2 N pz 16 -0.709434 2 N px 20 -0.331735 3 H s Vector 12 Occ=0.000000D+00 E= 6.980765D-01 MO Center= -4.3D-01, -8.7D-03, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068745 1 C py 4 1.050885 1 C py Vector 13 Occ=0.000000D+00 E= 7.354123D-01 MO Center= -7.1D-01, -1.2D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.992691 1 C px 7 -0.957784 1 C px 9 0.879999 1 C pz 20 0.526439 3 H s 15 -0.307916 2 N s 16 0.287463 2 N px 5 -0.285440 1 C pz 2 -0.167153 1 C s 6 0.158080 1 C s 18 0.150881 2 N pz Vector 14 Occ=0.000000D+00 E= 8.347454D-01 MO Center= -1.6D-01, -4.9D-03, -8.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.954744 3 H s 6 -0.775483 1 C s 9 0.715569 1 C pz 5 -0.556010 1 C pz 18 -0.407487 2 N pz 3 -0.351100 1 C px 16 -0.338957 2 N px 14 -0.258059 2 N pz 15 0.250507 2 N s 20 -0.236884 3 H s Vector 15 Occ=0.000000D+00 E= 8.821947D-01 MO Center= 5.8D-03, -5.0D-03, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.141220 3 H s 6 -0.996465 1 C s 5 -0.923592 1 C pz 18 -0.776631 2 N pz 19 -0.766081 3 H s 9 0.565697 1 C pz 15 0.530489 2 N s 16 -0.428002 2 N px 2 -0.259704 1 C s 3 -0.226688 1 C px Vector 16 Occ=0.000000D+00 E= 1.126655D+00 MO Center= 3.2D-01, -8.6D-03, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.189836 2 N py 13 -1.041395 2 N py 8 -0.460277 1 C py Vector 17 Occ=0.000000D+00 E= 1.135061D+00 MO Center= 5.0D-01, -7.7D-03, 5.3D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.962107 2 N px 12 -0.859819 2 N px 6 0.787274 1 C s 18 0.695325 2 N pz 14 -0.643439 2 N pz 9 0.435280 1 C pz 15 -0.393741 2 N s 5 -0.244707 1 C pz 2 -0.193352 1 C s center of mass -------------- x = -0.02593881 y = -0.01573174 z = -0.08779287 moments of inertia (a.u.) ------------------ 28.953837150216 -0.000876947745 -15.142392995977 -0.000876947745 40.324034606746 0.047978605193 -15.142392995977 0.047978605193 11.370747290733 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.052027 0.149534 0.149534 -0.351096 1 0 1 0 0.004694 0.108449 0.108449 -0.212205 1 0 0 1 -0.909345 0.870582 0.870582 -2.650509 2 2 0 0 -8.927805 -7.310801 -7.310801 5.693797 2 1 1 0 0.002511 -0.001727 -0.001727 0.005964 2 1 0 1 -0.752563 -4.176705 -4.176705 7.600848 2 0 2 0 -8.591392 -4.297436 -4.297436 0.003480 2 0 1 1 0.000565 0.003286 0.003286 -0.006007 2 0 0 2 -7.098758 -12.998097 -12.998097 18.897435 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.741259 -0.016387 -0.933104 -0.059360 -0.000699 0.045169 2 N 0.585175 -0.016336 0.842610 0.018814 0.000284 -0.025447 3 H 0.000237 0.000473 -2.950153 0.040546 0.000415 -0.019722 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.868257 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 214.2 Time prior to 1st pass: 214.2 #quartets = 3.071D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302739 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614473 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8472082646 -1.16D+02 3.24D-03 3.77D-03 214.5 d= 0,ls=0.0,diis 2 -92.8479825287 -7.74D-04 6.50D-04 9.19D-05 214.6 d= 0,ls=0.0,diis 3 -92.8479486322 3.39D-05 4.99D-04 4.53D-04 214.6 d= 0,ls=0.0,diis 4 -92.8479976461 -4.90D-05 8.60D-05 7.57D-06 214.6 d= 0,ls=0.0,diis 5 -92.8479985682 -9.22D-07 2.11D-05 2.63D-07 214.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8479986082 -4.00D-08 3.46D-06 5.03D-09 214.7 d= 0,ls=0.0,diis 7 -92.8479986091 -9.28D-10 4.61D-07 1.96D-11 214.8 Total DFT energy = -92.847998609127 One electron energy = -171.238016538408 Coulomb energy = 67.395480478716 Exchange-Corr. energy = -12.505005073973 Nuclear repulsion energy = 23.499542524538 Numeric. integr. density = 13.999999989213 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429297D+01 MO Center= 3.7D-01, -1.1D-02, 3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.018508D+01 MO Center= -4.7D-01, -1.1D-02, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984736 1 C s Vector 3 Occ=2.000000D+00 E=-9.600206D-01 MO Center= 5.0D-02, -1.1D-02, -7.1D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524889 2 N s 11 0.193697 2 N s 10 -0.191149 2 N s 2 0.174896 1 C s 3 0.161601 1 C px 6 0.158028 1 C s 1 -0.152418 1 C s Vector 4 Occ=2.000000D+00 E=-5.440914D-01 MO Center= -1.9D-01, -5.9D-03, -8.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.440419 1 C s 15 -0.401216 2 N s 5 -0.288269 1 C pz 19 0.259859 3 H s 20 0.190747 3 H s 9 -0.159105 1 C pz Vector 5 Occ=2.000000D+00 E=-3.955408D-01 MO Center= 2.5D-01, -1.1D-02, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468692 2 N s 12 0.361530 2 N px 16 0.316570 2 N px 6 -0.301697 1 C s 5 -0.215132 1 C pz 7 0.151807 1 C px Vector 6 Occ=2.000000D+00 E=-3.682906D-01 MO Center= 5.4D-03, -1.1D-02, 3.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391521 2 N py 17 0.360604 2 N py 4 0.346584 1 C py 8 0.308287 1 C py Vector 7 Occ=2.000000D+00 E=-3.406364D-01 MO Center= -1.1D-01, -1.3D-02, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403086 2 N pz 18 0.363978 2 N pz 3 -0.350775 1 C px 15 0.282191 2 N s 6 0.276253 1 C s 7 -0.239460 1 C px Vector 8 Occ=0.000000D+00 E=-8.380784D-02 MO Center= -1.1D-01, -8.5D-03, -4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.646079 1 C s 20 -0.595672 3 H s 16 0.376176 2 N px 12 0.306466 2 N px 18 -0.300611 2 N pz 7 -0.249949 1 C px 3 -0.238118 1 C px 14 -0.232407 2 N pz 19 -0.220594 3 H s Vector 9 Occ=0.000000D+00 E= 2.536105D-02 MO Center= -1.4D-01, -1.1D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671949 1 C py 17 -0.613585 2 N py 4 0.402119 1 C py 13 -0.394002 2 N py Vector 10 Occ=0.000000D+00 E= 1.384893D-01 MO Center= -7.3D-02, -3.7D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.531070 3 H s 6 -0.934281 1 C s 9 0.916559 1 C pz 7 -0.534646 1 C px 5 0.373281 1 C pz 18 -0.358924 2 N pz 16 0.264293 2 N px 3 -0.209412 1 C px 14 -0.151399 2 N pz Vector 11 Occ=0.000000D+00 E= 3.453578D-01 MO Center= -5.6D-01, -1.1D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.405012 2 N s 6 2.194664 1 C s 7 1.505044 1 C px 9 1.438790 1 C pz 16 0.812606 2 N px 18 0.755685 2 N pz Vector 12 Occ=0.000000D+00 E= 6.990606D-01 MO Center= -5.1D-01, -1.1D-02, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067513 1 C py 4 1.050111 1 C py Vector 13 Occ=0.000000D+00 E= 7.432155D-01 MO Center= -8.1D-01, -1.5D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.950499 1 C px 7 -0.937124 1 C px 9 0.916262 1 C pz 20 0.580762 3 H s 5 -0.429240 1 C pz 16 0.276333 2 N px 2 -0.183332 1 C s 15 -0.182713 2 N s Vector 14 Occ=0.000000D+00 E= 8.481090D-01 MO Center= -3.0D-02, -6.2D-03, -7.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.127750 3 H s 6 -1.000662 1 C s 5 -0.873488 1 C pz 19 -0.738876 3 H s 9 0.632818 1 C pz 18 -0.608354 2 N pz 16 -0.501785 2 N px 15 0.465080 2 N s 3 -0.393790 1 C px 2 -0.154036 1 C s Vector 15 Occ=0.000000D+00 E= 8.671610D-01 MO Center= -3.6D-02, -5.0D-03, -8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.004295 3 H s 6 -0.838836 1 C s 15 0.563472 2 N s 16 -0.538788 2 N px 5 -0.512868 1 C pz 18 -0.486858 2 N pz 20 -0.448564 3 H s 9 0.431460 1 C pz 3 -0.366774 1 C px 7 -0.284001 1 C px Vector 16 Occ=0.000000D+00 E= 1.123111D+00 MO Center= 3.8D-01, -1.1D-02, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191689 2 N py 13 -1.040468 2 N py 8 -0.466475 1 C py Vector 17 Occ=0.000000D+00 E= 1.129968D+00 MO Center= 4.3D-01, -1.3D-02, 6.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.189362 2 N pz 14 -0.981698 2 N pz 6 0.502168 1 C s 16 0.479206 2 N px 7 0.438901 1 C px 15 -0.393474 2 N s 12 -0.384583 2 N px 3 -0.189867 1 C px 2 0.163544 1 C s center of mass -------------- x = -0.02807810 y = -0.01987743 z = -0.13984839 moments of inertia (a.u.) ------------------ 23.526537812220 0.006057040522 -15.751462389212 0.006057040522 39.959923528607 0.066118209840 -15.751462389212 0.066118209840 16.434253335125 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.042375 0.168842 0.168842 -0.380060 1 0 1 0 0.005787 0.137001 0.137001 -0.268215 1 0 0 1 -0.847372 1.252890 1.252890 -3.353151 2 2 0 0 -9.269289 -8.748040 -8.748040 8.226791 2 1 1 0 0.003475 -0.000528 -0.000528 0.004532 2 1 0 1 -0.913005 -4.420173 -4.420173 7.927342 2 0 2 0 -8.662906 -4.334229 -4.334229 0.005552 2 0 1 1 -0.000860 -0.002379 -0.002379 0.003898 2 0 0 2 -6.919673 -11.631492 -11.631492 16.343311 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.887934 -0.020316 -0.858462 -0.053784 -0.000892 0.075917 2 N 0.706725 -0.020962 0.678213 0.004324 0.000325 -0.041547 3 H 0.000468 0.000415 -2.949873 0.049459 0.000567 -0.034370 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.847999 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 214.9 Time prior to 1st pass: 214.9 #quartets = 3.072D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302720 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614362 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8247036461 -1.16D+02 3.87D-03 5.02D-03 215.7 d= 0,ls=0.0,diis 2 -92.8257478926 -1.04D-03 7.86D-04 1.28D-04 215.8 d= 0,ls=0.0,diis 3 -92.8257003803 4.75D-05 6.08D-04 6.31D-04 215.8 d= 0,ls=0.0,diis 4 -92.8257688171 -6.84D-05 1.15D-04 1.14D-05 215.8 d= 0,ls=0.0,diis 5 -92.8257701924 -1.38D-06 3.20D-05 6.22D-07 215.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8257702911 -9.87D-08 4.14D-06 5.45D-09 215.9 d= 0,ls=0.0,diis 7 -92.8257702922 -1.11D-09 5.43D-07 2.38D-11 215.9 Total DFT energy = -92.825770292226 One electron energy = -170.922431819720 Coulomb energy = 67.220713360539 Exchange-Corr. energy = -12.483474314223 Nuclear repulsion energy = 23.359422481178 Numeric. integr. density = 13.999999391466 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429884D+01 MO Center= 4.3D-01, -1.4D-02, 2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984760 2 N s Vector 2 Occ=2.000000D+00 E=-1.018827D+01 MO Center= -5.4D-01, -1.3D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984778 1 C s Vector 3 Occ=2.000000D+00 E=-9.678794D-01 MO Center= 5.6D-02, -1.3D-02, -4.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524782 2 N s 11 0.192963 2 N s 10 -0.191034 2 N s 3 0.183028 1 C px 2 0.173099 1 C s 12 -0.155468 2 N px 1 -0.150328 1 C s Vector 4 Occ=2.000000D+00 E=-5.226923D-01 MO Center= -1.8D-01, -7.6D-03, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.447103 2 N s 6 0.434143 1 C s 5 -0.275605 1 C pz 19 0.245377 3 H s 20 0.207912 3 H s 9 -0.164805 1 C pz Vector 5 Occ=2.000000D+00 E=-4.038920D-01 MO Center= 2.7D-01, -1.3D-02, 7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481612 2 N s 12 0.361295 2 N px 6 -0.339251 1 C s 16 0.310068 2 N px 5 -0.212137 1 C pz Vector 6 Occ=2.000000D+00 E=-3.708787D-01 MO Center= 2.2D-02, -1.3D-02, -1.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396356 2 N py 17 0.369945 2 N py 4 0.340666 1 C py 8 0.299637 1 C py Vector 7 Occ=2.000000D+00 E=-3.353821D-01 MO Center= -1.7D-01, -1.5D-02, 5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.383109 1 C s 14 -0.370031 2 N pz 3 0.366911 1 C px 18 -0.352569 2 N pz 15 -0.221515 2 N s 7 0.220352 1 C px Vector 8 Occ=0.000000D+00 E=-9.685522D-02 MO Center= -4.3D-02, -9.1D-03, -5.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.619305 3 H s 6 0.591538 1 C s 18 -0.366198 2 N pz 16 0.308961 2 N px 14 -0.291438 2 N pz 12 0.255102 2 N px 19 -0.237418 3 H s 3 -0.201521 1 C px 7 -0.200621 1 C px Vector 9 Occ=0.000000D+00 E= 2.457462D-02 MO Center= -1.7D-01, -1.3D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.670915 1 C py 17 -0.603768 2 N py 4 0.409312 1 C py 13 -0.390778 2 N py Vector 10 Occ=0.000000D+00 E= 1.061692D-01 MO Center= -1.5D-01, -6.7D-03, -8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.265832 3 H s 9 0.910322 1 C pz 6 -0.677880 1 C s 7 -0.425419 1 C px 5 0.404316 1 C pz 18 -0.370182 2 N pz 16 0.218345 2 N px 3 -0.187905 1 C px 14 -0.166726 2 N pz Vector 11 Occ=0.000000D+00 E= 3.541553D-01 MO Center= -6.5D-01, -1.2D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.385290 2 N s 6 2.300936 1 C s 7 1.755609 1 C px 9 1.086020 1 C pz 16 0.926134 2 N px 18 0.621358 2 N pz 20 -0.420127 3 H s Vector 12 Occ=0.000000D+00 E= 7.004738D-01 MO Center= -5.8D-01, -1.3D-02, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066778 1 C py 4 1.049032 1 C py Vector 13 Occ=0.000000D+00 E= 7.467474D-01 MO Center= -8.3D-01, -1.6D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.020581 1 C pz 7 -0.840535 1 C px 3 0.831965 1 C px 20 0.769816 3 H s 5 -0.627526 1 C pz 16 0.230265 2 N px 19 -0.187740 3 H s 2 -0.184638 1 C s Vector 14 Occ=0.000000D+00 E= 8.256766D-01 MO Center= -1.3D-01, -8.7D-03, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.012347 1 C s 20 -0.940292 3 H s 5 0.752316 1 C pz 3 0.677078 1 C px 19 0.622616 3 H s 16 0.613909 2 N px 9 -0.549754 1 C pz 18 0.474283 2 N pz 15 -0.448840 2 N s Vector 15 Occ=0.000000D+00 E= 8.819120D-01 MO Center= 1.9D-02, -4.8D-03, -9.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.077021 3 H s 6 -0.710342 1 C s 15 0.709482 2 N s 20 -0.652748 3 H s 16 -0.629968 2 N px 18 -0.491209 2 N pz 5 -0.465368 1 C pz 7 -0.450772 1 C px 9 0.320895 1 C pz 3 -0.280437 1 C px Vector 16 Occ=0.000000D+00 E= 1.111863D+00 MO Center= 3.7D-01, -1.5D-02, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.225378 2 N pz 14 -1.016735 2 N pz 7 0.448661 1 C px 15 -0.241432 2 N s 9 -0.239298 1 C pz 6 0.222459 1 C s 12 0.190682 2 N px 16 -0.162703 2 N px 19 -0.158562 3 H s Vector 17 Occ=0.000000D+00 E= 1.118179D+00 MO Center= 4.4D-01, -1.4D-02, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191913 2 N py 13 -1.039249 2 N py 8 -0.470677 1 C py center of mass -------------- x = -0.03061337 y = -0.02390719 z = -0.18370471 moments of inertia (a.u.) ------------------ 18.258184684451 0.016683241835 -14.800976308932 0.016683241835 39.898347847919 0.082480402482 -14.800976308932 0.082480402482 21.641430732821 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.021211 0.196586 0.196586 -0.414382 1 0 1 0 0.006761 0.164695 0.164695 -0.322629 1 0 0 1 -0.786650 1.579247 1.579247 -3.945144 2 2 0 0 -9.701497 -10.266770 -10.266770 10.832042 2 1 1 0 0.004217 0.001321 0.001321 0.001575 2 1 0 1 -0.986248 -4.230568 -4.230568 7.474889 2 0 2 0 -8.752677 -4.380356 -4.380356 0.008035 2 0 1 1 -0.003099 -0.010287 -0.010287 0.017476 2 0 0 2 -6.702488 -10.301619 -10.301619 13.900749 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.017275 -0.024054 -0.754637 -0.042317 -0.000979 0.086820 2 N 0.812663 -0.025532 0.504638 -0.008770 0.000329 -0.042878 3 H 0.000630 0.000422 -2.949791 0.051087 0.000650 -0.043943 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.825770 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 216.1 Time prior to 1st pass: 216.1 #quartets = 3.072D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302699 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614261 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8027650330 -1.16D+02 4.43D-03 6.00D-03 216.3 d= 0,ls=0.0,diis 2 -92.8040581854 -1.29D-03 8.70D-04 1.55D-04 216.4 d= 0,ls=0.0,diis 3 -92.8040071982 5.10D-05 6.73D-04 7.08D-04 216.4 d= 0,ls=0.0,diis 4 -92.8040839701 -7.68D-05 1.41D-04 1.45D-05 216.5 d= 0,ls=0.0,diis 5 -92.8040856832 -1.71D-06 4.30D-05 1.13D-06 216.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8040858739 -1.91D-07 4.95D-06 6.16D-09 216.5 d= 0,ls=0.0,diis 7 -92.8040858752 -1.35D-09 4.44D-07 1.45D-11 216.6 Total DFT energy = -92.804085875204 One electron energy = -170.522397690579 Coulomb energy = 67.001192708702 Exchange-Corr. energy = -12.461439498882 Nuclear repulsion energy = 23.178558605555 Numeric. integr. density = 14.000000281761 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430546D+01 MO Center= 4.7D-01, -1.5D-02, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984734 2 N s Vector 2 Occ=2.000000D+00 E=-1.019175D+01 MO Center= -6.0D-01, -1.5D-02, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984786 1 C s Vector 3 Occ=2.000000D+00 E=-9.749922D-01 MO Center= 5.4D-02, -1.4D-02, -7.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530055 2 N s 3 0.197991 1 C px 10 -0.191295 2 N s 11 0.191988 2 N s 2 0.170604 1 C s 12 -0.171259 2 N px Vector 4 Occ=2.000000D+00 E=-5.020911D-01 MO Center= -1.5D-01, -9.2D-03, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472479 2 N s 6 -0.409870 1 C s 5 0.261327 1 C pz 19 -0.230650 3 H s 20 -0.227567 3 H s 9 0.171934 1 C pz 14 0.167345 2 N pz Vector 5 Occ=2.000000D+00 E=-4.142815D-01 MO Center= 3.0D-01, -1.4D-02, -3.5D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.501511 2 N s 6 -0.378023 1 C s 12 0.353121 2 N px 16 0.291177 2 N px 5 -0.198071 1 C pz 20 0.154162 3 H s Vector 6 Occ=2.000000D+00 E=-3.731672D-01 MO Center= 3.3D-02, -1.5D-02, -2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.401294 2 N py 17 0.379920 2 N py 4 0.334323 1 C py 8 0.290844 1 C py Vector 7 Occ=2.000000D+00 E=-3.295720D-01 MO Center= -2.8D-01, -1.6D-02, -1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.487285 1 C s 3 -0.381409 1 C px 18 0.317521 2 N pz 14 0.315245 2 N pz 12 0.211307 2 N px 7 -0.200029 1 C px 16 0.187354 2 N px 15 0.151768 2 N s Vector 8 Occ=0.000000D+00 E=-1.061246D-01 MO Center= 2.2D-02, -8.6D-03, -6.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.669154 3 H s 6 -0.521618 1 C s 18 0.414007 2 N pz 14 0.332613 2 N pz 19 0.256420 3 H s 16 -0.230276 2 N px 12 -0.193394 2 N px 3 0.158698 1 C px 7 0.154366 1 C px Vector 9 Occ=0.000000D+00 E= 2.304074D-02 MO Center= -2.1D-01, -1.5D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667906 1 C py 17 -0.592213 2 N py 4 0.417513 1 C py 13 -0.387192 2 N py Vector 10 Occ=0.000000D+00 E= 6.908136D-02 MO Center= -2.5D-01, -1.0D-02, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.975022 3 H s 9 0.862176 1 C pz 6 -0.461223 1 C s 5 0.433530 1 C pz 18 -0.395405 2 N pz 7 -0.323864 1 C px 14 -0.198546 2 N pz 3 -0.158268 1 C px 16 0.155244 2 N px Vector 11 Occ=0.000000D+00 E= 3.655242D-01 MO Center= -7.1D-01, -1.4D-02, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.365956 2 N s 6 2.318546 1 C s 7 1.937900 1 C px 16 1.033316 2 N px 9 0.768252 1 C pz 20 -0.533944 3 H s 18 0.453572 2 N pz 12 0.173889 2 N px Vector 12 Occ=0.000000D+00 E= 7.023517D-01 MO Center= -6.5D-01, -1.4D-02, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066354 1 C py 4 1.047633 1 C py Vector 13 Occ=0.000000D+00 E= 7.402378D-01 MO Center= -7.0D-01, -1.6D-02, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.104000 1 C pz 20 0.966010 3 H s 5 -0.780088 1 C pz 7 -0.634665 1 C px 3 0.617488 1 C px 19 -0.405694 3 H s 16 0.177522 2 N px Vector 14 Occ=0.000000D+00 E= 8.185232D-01 MO Center= -3.0D-01, -1.3D-02, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.036760 1 C s 3 0.941521 1 C px 16 0.780055 2 N px 5 0.603420 1 C pz 20 -0.559338 3 H s 15 -0.531184 2 N s 9 -0.412679 1 C pz 18 0.393695 2 N pz 19 0.326493 3 H s 7 -0.254537 1 C px Vector 15 Occ=0.000000D+00 E= 8.755838D-01 MO Center= -8.9D-02, -4.4D-03, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.140325 3 H s 20 -0.844418 3 H s 15 0.672551 2 N s 7 -0.588163 1 C px 16 -0.518877 2 N px 18 -0.437611 2 N pz 5 -0.420111 1 C pz 6 -0.380691 1 C s 9 0.337103 1 C pz 2 -0.245747 1 C s Vector 16 Occ=0.000000D+00 E= 1.096803D+00 MO Center= 4.4D-01, -1.6D-02, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.131674 2 N pz 14 -1.004571 2 N pz 9 -0.351386 1 C pz 16 -0.330191 2 N px 7 0.323893 1 C px 6 0.275817 1 C s 12 0.270997 2 N px 2 -0.162889 1 C s Vector 17 Occ=0.000000D+00 E= 1.112645D+00 MO Center= 4.7D-01, -1.5D-02, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191212 2 N py 13 -1.037923 2 N py 8 -0.473990 1 C py center of mass -------------- x = -0.04743164 y = -0.02694238 z = -0.20890157 moments of inertia (a.u.) ------------------ 13.677741273040 0.012763485991 -12.249112591386 0.012763485991 40.077926110250 0.085328748535 -12.249112591386 0.085328748535 26.401774767537 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.010366 0.325998 0.325998 -0.641630 1 0 1 0 0.007402 0.185494 0.185494 -0.363586 1 0 0 1 -0.740916 1.772125 1.772125 -4.285167 2 2 0 0 -10.182357 -11.706017 -11.706017 13.229676 2 1 1 0 0.003440 -0.003738 -0.003738 0.010916 2 1 0 1 -0.929779 -3.593390 -3.593390 6.257002 2 0 2 0 -8.849653 -4.429927 -4.429927 0.010200 2 0 1 1 -0.006237 -0.019447 -0.019447 0.032657 2 0 0 2 -6.457984 -9.101093 -9.101093 11.744202 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.137720 -0.027422 -0.613394 -0.024108 -0.000917 0.082338 2 N 0.883438 -0.028505 0.334995 -0.019888 0.000232 -0.031631 3 H 0.000629 0.000482 -2.949769 0.043996 0.000685 -0.050706 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.804086 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 216.8 Time prior to 1st pass: 216.8 #quartets = 3.073D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302686 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614180 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7863427280 -1.16D+02 4.84D-03 6.49D-03 216.9 d= 0,ls=0.0,diis 2 -92.7878250878 -1.48D-03 7.63D-04 1.40D-04 217.0 d= 0,ls=0.0,diis 3 -92.7878020783 2.30D-05 5.84D-04 4.54D-04 217.0 d= 0,ls=0.0,diis 4 -92.7878507879 -4.87D-05 1.40D-04 1.60D-05 217.0 d= 0,ls=0.0,diis 5 -92.7878526291 -1.84D-06 4.08D-05 9.08D-07 217.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7878527945 -1.65D-07 6.35D-06 1.24D-08 217.1 d= 0,ls=0.0,diis 7 -92.7878527970 -2.52D-09 6.29D-07 4.63D-11 217.1 Total DFT energy = -92.787852796991 One electron energy = -170.009716551003 Coulomb energy = 66.725137466425 Exchange-Corr. energy = -12.440686975801 Nuclear repulsion energy = 22.937413263388 Numeric. integr. density = 14.000000891338 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431252D+01 MO Center= 4.9D-01, -1.6D-02, 8.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984685 2 N s Vector 2 Occ=2.000000D+00 E=-1.019554D+01 MO Center= -6.6D-01, -1.6D-02, -2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984771 1 C s Vector 3 Occ=2.000000D+00 E=-9.792071D-01 MO Center= 4.6D-02, -1.5D-02, -9.8D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538508 2 N s 3 0.205510 1 C px 10 -0.191704 2 N s 11 0.190821 2 N s 12 -0.181482 2 N px 2 0.167489 1 C s Vector 4 Occ=2.000000D+00 E=-4.840237D-01 MO Center= -1.0D-01, -1.1D-02, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469618 2 N s 6 -0.366152 1 C s 5 0.248545 1 C pz 20 -0.246912 3 H s 19 -0.219025 3 H s 14 0.206505 2 N pz 9 0.178662 1 C pz 18 0.169842 2 N pz Vector 5 Occ=2.000000D+00 E=-4.271810D-01 MO Center= 3.1D-01, -1.5D-02, -8.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528062 2 N s 6 -0.420402 1 C s 12 0.337122 2 N px 16 0.262206 2 N px 20 0.172669 3 H s 5 -0.168539 1 C pz 2 -0.157184 1 C s Vector 6 Occ=2.000000D+00 E=-3.740686D-01 MO Center= 3.9D-02, -1.6D-02, -4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.405726 2 N py 17 0.390258 2 N py 4 0.327590 1 C py 8 0.283435 1 C py Vector 7 Occ=2.000000D+00 E=-3.234960D-01 MO Center= -4.0D-01, -1.7D-02, -5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573415 1 C s 3 -0.391592 1 C px 12 0.265134 2 N px 18 0.258603 2 N pz 16 0.252516 2 N px 14 0.243588 2 N pz 7 -0.184765 1 C px Vector 8 Occ=0.000000D+00 E=-1.104733D-01 MO Center= 7.3D-02, -7.2D-03, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.735080 3 H s 18 0.438779 2 N pz 6 -0.435288 1 C s 14 0.351067 2 N pz 19 0.275532 3 H s Vector 9 Occ=0.000000D+00 E= 1.954387D-02 MO Center= -2.5D-01, -1.6D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.661442 1 C py 17 -0.578284 2 N py 4 0.426245 1 C py 13 -0.383309 2 N py Vector 10 Occ=0.000000D+00 E= 3.441781D-02 MO Center= -3.3D-01, -1.3D-02, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.807013 1 C pz 20 0.691637 3 H s 5 0.456251 1 C pz 18 -0.428242 2 N pz 6 -0.291548 1 C s 14 -0.240903 2 N pz 7 -0.229982 1 C px Vector 11 Occ=0.000000D+00 E= 3.752482D-01 MO Center= -7.5D-01, -1.5D-02, -3.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.319734 2 N s 6 2.263234 1 C s 7 2.038600 1 C px 16 1.115889 2 N px 20 -0.533165 3 H s 9 0.469327 1 C pz 18 0.262879 2 N pz 12 0.201622 2 N px Vector 12 Occ=0.000000D+00 E= 7.048150D-01 MO Center= -7.1D-01, -1.6D-02, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066493 1 C py 4 1.046250 1 C py Vector 13 Occ=0.000000D+00 E= 7.295586D-01 MO Center= -5.8D-01, -1.4D-02, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.087200 1 C pz 20 1.040873 3 H s 5 -0.808246 1 C pz 19 -0.532745 3 H s 3 0.478833 1 C px 7 -0.456495 1 C px 16 0.199622 2 N px Vector 14 Occ=0.000000D+00 E= 8.048064D-01 MO Center= -3.6D-01, -1.5D-02, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.954391 1 C px 6 0.914265 1 C s 16 0.867538 2 N px 15 -0.634249 2 N s 5 0.619364 1 C pz 9 -0.510458 1 C pz 18 0.363812 2 N pz 19 -0.161813 3 H s Vector 15 Occ=0.000000D+00 E= 8.671537D-01 MO Center= -3.3D-01, -5.6D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.101619 3 H s 20 -0.952652 3 H s 7 -0.641396 1 C px 3 0.415089 1 C px 15 0.403123 2 N s 18 -0.331700 2 N pz 9 0.323799 1 C pz 5 -0.303745 1 C pz 2 -0.260276 1 C s 12 0.154826 2 N px Vector 16 Occ=0.000000D+00 E= 1.088425D+00 MO Center= 4.2D-01, -1.6D-02, 6.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.045331 2 N pz 14 0.964754 2 N pz 2 0.499891 1 C s 6 -0.449793 1 C s 9 0.372183 1 C pz 16 0.360125 2 N px 12 -0.232430 2 N px 7 -0.189217 1 C px Vector 17 Occ=0.000000D+00 E= 1.106551D+00 MO Center= 4.9D-01, -1.6D-02, 8.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.188087 2 N py 13 -1.036699 2 N py 8 -0.473496 1 C py center of mass -------------- x = -0.07502277 y = -0.02883390 z = -0.22508821 moments of inertia (a.u.) ------------------ 10.224296440811 -0.006180179385 -8.415783559804 -0.006180179385 40.608722116915 0.082462213269 -8.415783559804 0.082462213269 30.386223631452 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.041496 0.527914 0.527914 -1.014332 1 0 1 0 0.007771 0.198456 0.198456 -0.389140 1 0 0 1 -0.716220 1.893604 1.893604 -4.503428 2 2 0 0 -10.653618 -12.960494 -12.960494 15.267370 2 1 1 0 0.000996 -0.015676 -0.015676 0.032347 2 1 0 1 -0.720757 -2.577796 -2.577796 4.434836 2 0 2 0 -8.942099 -4.476888 -4.476888 0.011677 2 0 1 1 -0.009164 -0.027459 -0.027459 0.045753 2 0 0 2 -6.214451 -8.163190 -8.163190 10.111930 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.245564 -0.030118 -0.451238 -0.009852 -0.000696 0.062328 2 N 0.922635 -0.029842 0.164799 -0.019056 0.000013 -0.006822 3 H 0.000605 0.000462 -2.949597 0.028908 0.000683 -0.055506 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.787853 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 217.3 Time prior to 1st pass: 217.3 #quartets = 3.072D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302669 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1614078 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7786092870 -1.16D+02 5.08D-03 6.69D-03 217.6 d= 0,ls=0.0,diis 2 -92.7802034938 -1.59D-03 6.63D-04 1.30D-04 217.6 d= 0,ls=0.0,diis 3 -92.7802012896 2.20D-06 4.95D-04 2.66D-04 217.7 d= 0,ls=0.0,diis 4 -92.7802285742 -2.73D-05 1.43D-04 2.14D-05 217.7 d= 0,ls=0.0,diis 5 -92.7802310253 -2.45D-06 3.20D-05 3.99D-07 217.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7802310996 -7.43D-08 8.23D-06 3.16D-08 217.8 d= 0,ls=0.0,diis 7 -92.7802311056 -6.03D-09 1.10D-06 1.43D-10 217.8 Total DFT energy = -92.780231105597 One electron energy = -169.670346227126 Coulomb energy = 66.544795592073 Exchange-Corr. energy = -12.430331209604 Nuclear repulsion energy = 22.775650739060 Numeric. integr. density = 14.000000556666 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431650D+01 MO Center= 4.9D-01, -1.6D-02, -5.9D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984652 2 N s Vector 2 Occ=2.000000D+00 E=-1.019815D+01 MO Center= -7.0D-01, -1.7D-02, -1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984734 1 C s Vector 3 Occ=2.000000D+00 E=-9.819677D-01 MO Center= 3.2D-02, -1.6D-02, -1.2D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547417 2 N s 3 0.207438 1 C px 10 -0.192298 2 N s 11 0.189568 2 N s 12 -0.187199 2 N px 2 0.164844 1 C s Vector 4 Occ=2.000000D+00 E=-4.690238D-01 MO Center= -6.6D-02, -1.1D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.363613 2 N s 20 -0.283409 3 H s 14 0.256633 2 N pz 5 0.251256 1 C pz 6 -0.246569 1 C s 18 0.231279 2 N pz 19 -0.222114 3 H s 9 0.187425 1 C pz Vector 5 Occ=2.000000D+00 E=-4.411315D-01 MO Center= 3.1D-01, -1.6D-02, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610130 2 N s 6 -0.497205 1 C s 12 0.319082 2 N px 16 0.229902 2 N px 2 -0.175770 1 C s Vector 6 Occ=2.000000D+00 E=-3.743258D-01 MO Center= 3.7D-02, -1.7D-02, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.408546 2 N py 17 0.398370 2 N py 4 0.322693 1 C py 8 0.277719 1 C py Vector 7 Occ=2.000000D+00 E=-3.182713D-01 MO Center= -5.1D-01, -1.8D-02, -3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632550 1 C s 3 -0.395740 1 C px 12 0.300817 2 N px 16 0.298356 2 N px 18 0.183859 2 N pz 7 -0.174865 1 C px 14 0.164149 2 N pz Vector 8 Occ=0.000000D+00 E=-1.082277D-01 MO Center= 7.4D-02, -5.6D-03, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811164 3 H s 18 0.426914 2 N pz 6 -0.342258 1 C s 14 0.335612 2 N pz 19 0.292340 3 H s 15 -0.193153 2 N s 9 0.162819 1 C pz Vector 9 Occ=0.000000D+00 E= 9.619252D-03 MO Center= -3.8D-01, -1.7D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.754262 1 C pz 18 -0.480811 2 N pz 5 0.461825 1 C pz 20 0.398806 3 H s 14 -0.294606 2 N pz 6 -0.162993 1 C s Vector 10 Occ=0.000000D+00 E= 1.718678D-02 MO Center= -2.9D-01, -1.7D-02, -9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.656063 1 C py 17 -0.568157 2 N py 4 0.433215 1 C py 13 -0.379794 2 N py Vector 11 Occ=0.000000D+00 E= 3.823178D-01 MO Center= -7.7D-01, -1.8D-02, -1.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.276658 2 N s 6 2.190757 1 C s 7 2.076998 1 C px 16 1.161850 2 N px 20 -0.465390 3 H s 12 0.219389 2 N px 9 0.183635 1 C pz Vector 12 Occ=0.000000D+00 E= 7.071957D-01 MO Center= -7.5D-01, -1.8D-02, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066767 1 C py 4 1.044875 1 C py Vector 13 Occ=0.000000D+00 E= 7.214471D-01 MO Center= -4.8D-01, -1.4D-02, -4.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.073881 3 H s 9 1.002749 1 C pz 5 -0.769382 1 C pz 19 -0.618536 3 H s 3 0.446737 1 C px 7 -0.364799 1 C px 16 0.278412 2 N px 15 -0.186198 2 N s Vector 14 Occ=0.000000D+00 E= 7.794470D-01 MO Center= -4.6D-01, -1.5D-02, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.818697 1 C px 16 0.755275 2 N px 9 -0.687349 1 C pz 5 0.680756 1 C pz 6 0.663378 1 C s 15 -0.568303 2 N s 19 -0.390299 3 H s 18 0.291051 2 N pz 20 0.192832 3 H s Vector 15 Occ=0.000000D+00 E= 8.683204D-01 MO Center= -4.4D-01, -8.9D-03, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.956426 3 H s 20 -0.908218 3 H s 3 0.684484 1 C px 7 -0.580221 1 C px 6 0.410885 1 C s 18 -0.333342 2 N pz 9 0.279998 1 C pz 5 -0.247108 1 C pz 12 0.203879 2 N px 14 0.201944 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088047D+00 MO Center= 2.6D-01, -1.6D-02, -7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.937691 2 N pz 14 -0.869155 2 N pz 2 -0.810649 1 C s 6 0.634542 1 C s 16 -0.371758 2 N px 9 -0.345316 1 C pz 12 0.202134 2 N px 19 0.152332 3 H s 20 -0.152846 3 H s Vector 17 Occ=0.000000D+00 E= 1.102119D+00 MO Center= 4.9D-01, -1.6D-02, -5.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.185159 2 N py 13 -1.036095 2 N py 8 -0.473095 1 C py center of mass -------------- x = -0.10896783 y = -0.03081219 z = -0.23848213 moments of inertia (a.u.) ------------------ 8.149320445599 -0.031946497174 -3.553918204272 -0.031946497174 41.034778084597 0.085263610583 -3.553918204272 0.085263610583 32.887547088175 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053553 0.763127 0.763127 -1.472701 1 0 1 0 0.008340 0.212112 0.212112 -0.415883 1 0 0 1 -0.719136 1.982413 1.982413 -4.683963 2 2 0 0 -11.013103 -13.807698 -13.807698 16.602294 2 1 1 0 -0.001970 -0.031666 -0.031666 0.061363 2 1 0 1 -0.372539 -1.249675 -1.249675 2.126811 2 0 2 0 -9.000602 -4.506973 -4.506973 0.013343 2 0 1 1 -0.011242 -0.033628 -0.033628 0.056014 2 0 0 2 -5.993008 -7.575383 -7.575383 9.157758 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.327824 -0.033070 -0.276227 0.006001 -0.000427 0.038550 2 N 0.927639 -0.031124 -0.011026 -0.016040 -0.000283 0.021711 3 H 0.000771 0.000406 -2.949424 0.010039 0.000711 -0.060261 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.780231 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 218.0 Time prior to 1st pass: 218.0 #quartets = 3.073D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302650 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613987 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7804477564 -1.15D+02 5.14D-03 6.58D-03 218.3 d= 0,ls=0.0,diis 2 -92.7820589075 -1.61D-03 5.59D-04 1.17D-04 218.4 d= 0,ls=0.0,diis 3 -92.7820711029 -1.22D-05 4.07D-04 1.25D-04 218.4 d= 0,ls=0.0,diis 4 -92.7820815869 -1.05D-05 1.55D-04 3.31D-05 218.4 d= 0,ls=0.0,diis 5 -92.7820853196 -3.73D-06 1.98D-05 7.26D-08 218.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7820853335 -1.39D-08 6.92D-06 2.36D-08 218.5 d= 0,ls=0.0,diis 7 -92.7820853381 -4.59D-09 1.80D-06 4.78D-10 218.5 Total DFT energy = -92.782085338068 One electron energy = -169.476973016534 Coulomb energy = 66.447735183817 Exchange-Corr. energy = -12.427980784775 Nuclear repulsion energy = 22.675133279423 Numeric. integr. density = 14.000001511748 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431669D+01 MO Center= 4.8D-01, -1.7D-02, -1.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984648 2 N s Vector 2 Occ=2.000000D+00 E=-1.020030D+01 MO Center= -7.3D-01, -1.9D-02, -5.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984695 1 C s Vector 3 Occ=2.000000D+00 E=-9.814646D-01 MO Center= 1.4D-02, -1.7D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556528 2 N s 3 0.203881 1 C px 10 -0.193070 2 N s 11 0.188276 2 N s 12 -0.188116 2 N px 2 0.162673 1 C s 16 -0.151854 2 N px Vector 4 Occ=2.000000D+00 E=-4.684153D-01 MO Center= 1.1D-01, -1.2D-02, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.313078 3 H s 14 0.297145 2 N pz 18 0.279040 2 N pz 19 -0.216709 3 H s 5 0.209244 1 C pz 6 0.171619 1 C s 12 -0.163785 2 N px Vector 5 Occ=2.000000D+00 E=-4.437426D-01 MO Center= 1.5D-01, -1.7D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.688101 2 N s 6 -0.524665 1 C s 12 0.255121 2 N px 16 0.181487 2 N px 2 -0.161526 1 C s 10 -0.153768 2 N s Vector 6 Occ=2.000000D+00 E=-3.730677D-01 MO Center= 2.6D-02, -1.8D-02, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.409359 2 N py 17 0.404324 2 N py 4 0.319793 1 C py 8 0.274343 1 C py Vector 7 Occ=2.000000D+00 E=-3.145401D-01 MO Center= -5.8D-01, -2.0D-02, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.663941 1 C s 3 -0.390993 1 C px 16 0.322952 2 N px 12 0.318405 2 N px 7 -0.167828 1 C px Vector 8 Occ=0.000000D+00 E=-1.012282D-01 MO Center= -1.4D-02, -4.9D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.864270 3 H s 18 0.363981 2 N pz 19 0.299892 3 H s 15 -0.282382 2 N s 14 0.276746 2 N pz 9 0.265694 1 C pz 6 -0.251976 1 C s 5 0.216622 1 C pz Vector 9 Occ=0.000000D+00 E=-1.476243D-03 MO Center= -3.4D-01, -1.9D-02, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.688000 1 C pz 18 -0.552641 2 N pz 5 0.433438 1 C pz 14 -0.353515 2 N pz Vector 10 Occ=0.000000D+00 E= 1.545592D-02 MO Center= -3.2D-01, -1.8D-02, -6.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651167 1 C py 17 -0.561877 2 N py 4 0.438191 1 C py 13 -0.376639 2 N py Vector 11 Occ=0.000000D+00 E= 3.856332D-01 MO Center= -7.7D-01, -2.0D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.231772 2 N s 6 2.114200 1 C s 7 2.055752 1 C px 16 1.169084 2 N px 20 -0.369109 3 H s 12 0.224493 2 N px Vector 12 Occ=0.000000D+00 E= 7.094538D-01 MO Center= -7.8D-01, -1.9D-02, -4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067554 1 C py 4 1.043748 1 C py Vector 13 Occ=0.000000D+00 E= 7.176073D-01 MO Center= -3.9D-01, -1.2D-02, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.093832 3 H s 9 0.868042 1 C pz 5 -0.689264 1 C pz 19 -0.691128 3 H s 3 0.487784 1 C px 7 -0.363296 1 C px 16 0.365073 2 N px 15 -0.225099 2 N s Vector 14 Occ=0.000000D+00 E= 7.556676D-01 MO Center= -6.2D-01, -1.7D-02, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.843835 1 C pz 5 -0.757064 1 C pz 3 -0.713574 1 C px 16 -0.566936 2 N px 6 -0.438307 1 C s 15 0.409441 2 N s 19 0.389233 3 H s 7 0.214879 1 C px 18 -0.204604 2 N pz 20 -0.199573 3 H s Vector 15 Occ=0.000000D+00 E= 8.698112D-01 MO Center= -4.0D-01, -1.1D-02, -7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.878767 3 H s 19 0.861459 3 H s 3 0.769411 1 C px 7 -0.485552 1 C px 6 0.478960 1 C s 18 -0.400250 2 N pz 12 0.260320 2 N px 5 -0.253535 1 C pz 14 0.251868 2 N pz 9 0.236554 1 C pz Vector 16 Occ=0.000000D+00 E= 1.092003D+00 MO Center= 2.9D-02, -1.7D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.070104 1 C s 18 -0.810561 2 N pz 6 -0.803220 1 C s 14 0.735021 2 N pz 16 0.377253 2 N px 9 0.283803 1 C pz 12 -0.189037 2 N px 19 -0.187231 3 H s 20 0.183867 3 H s Vector 17 Occ=0.000000D+00 E= 1.099560D+00 MO Center= 4.8D-01, -1.7D-02, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.181612 2 N py 13 -1.036363 2 N py 8 -0.470852 1 C py center of mass -------------- x = -0.14636428 y = -0.03298476 z = -0.24993735 moments of inertia (a.u.) ------------------ 7.687257124172 -0.053278353925 1.808976700229 -0.053278353925 41.418818577866 0.096291585728 1.808976700229 0.096291585728 33.734030445047 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.039128 1.008411 1.008411 -1.977694 1 0 1 0 0.009202 0.227218 0.227218 -0.445233 1 0 0 1 -0.744106 2.047127 2.047127 -4.838359 2 2 0 0 -11.183631 -14.169051 -14.169051 17.154470 2 1 1 0 -0.004098 -0.047992 -0.047992 0.091886 2 1 0 1 0.057025 0.234196 0.234196 -0.411367 2 0 2 0 -9.023288 -4.519299 -4.519299 0.015310 2 0 1 1 -0.012315 -0.037468 -0.037468 0.062622 2 0 0 2 -5.847270 -7.424590 -7.424590 9.001911 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.382023 -0.036034 -0.094487 0.012647 -0.000180 0.015593 2 N 0.901946 -0.032773 -0.188870 -0.004652 -0.000617 0.049755 3 H 0.000817 0.000385 -2.949346 -0.007995 0.000797 -0.065348 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.782085 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 218.7 Time prior to 1st pass: 218.7 #quartets = 3.036D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302631 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613886 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7903202299 -1.15D+02 5.02D-03 6.11D-03 219.0 d= 0,ls=0.0,diis 2 -92.7918465261 -1.53D-03 4.52D-04 1.02D-04 219.0 d= 0,ls=0.0,diis 3 -92.7918692488 -2.27D-05 2.28D-04 9.59D-06 219.0 d= 0,ls=0.0,diis 4 -92.7918690591 1.90D-07 1.20D-04 1.58D-05 219.1 d= 0,ls=0.0,diis 5 -92.7918708555 -1.80D-06 2.90D-05 9.65D-07 219.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7918709676 -1.12D-07 8.56D-06 3.30D-08 219.1 d= 0,ls=0.0,diis 7 -92.7918709740 -6.33D-09 1.86D-06 3.81D-10 219.2 Total DFT energy = -92.791870973952 One electron energy = -169.277263703235 Coulomb energy = 66.353650142088 Exchange-Corr. energy = -12.427429955059 Nuclear repulsion energy = 22.559172542254 Numeric. integr. density = 14.000000359797 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431465D+01 MO Center= 4.5D-01, -1.8D-02, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984668 2 N s Vector 2 Occ=2.000000D+00 E=-1.020290D+01 MO Center= -7.5D-01, -2.0D-02, 4.9D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984667 1 C s Vector 3 Occ=2.000000D+00 E=-9.755954D-01 MO Center= -7.1D-03, -1.8D-02, -1.8D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566728 2 N s 3 0.194192 1 C px 10 -0.194154 2 N s 11 0.187207 2 N s 12 -0.183386 2 N px 2 0.160393 1 C s 16 -0.154497 2 N px Vector 4 Occ=2.000000D+00 E=-4.865766D-01 MO Center= 1.8D-01, -1.3D-02, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.319970 1 C s 15 -0.310789 2 N s 14 0.293194 2 N pz 20 -0.279099 3 H s 18 0.263124 2 N pz 19 -0.200133 3 H s 12 -0.183724 2 N px Vector 5 Occ=2.000000D+00 E=-4.306297D-01 MO Center= 6.3D-02, -1.7D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603374 2 N s 6 -0.443821 1 C s 12 0.227198 2 N px 16 0.180481 2 N px 14 0.163479 2 N pz 5 0.154251 1 C pz 18 0.153398 2 N pz Vector 6 Occ=2.000000D+00 E=-3.694697D-01 MO Center= 9.5D-03, -1.9D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.409058 2 N py 17 0.410034 2 N py 4 0.317280 1 C py 8 0.272779 1 C py Vector 7 Occ=2.000000D+00 E=-3.123071D-01 MO Center= -6.1D-01, -2.1D-02, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674942 1 C s 3 -0.373308 1 C px 16 0.332188 2 N px 12 0.322036 2 N px 7 -0.158417 1 C px Vector 8 Occ=0.000000D+00 E=-9.380951D-02 MO Center= -1.7D-01, -6.6D-03, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.841535 3 H s 9 0.376931 1 C pz 15 -0.357159 2 N s 5 0.307025 1 C pz 19 0.289175 3 H s 18 0.257803 2 N pz 14 0.184417 2 N pz 6 -0.176138 1 C s Vector 9 Occ=0.000000D+00 E= 2.735984D-03 MO Center= -2.4D-01, -1.8D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.618549 2 N pz 9 0.593321 1 C pz 14 -0.395075 2 N pz 5 0.363296 1 C pz 20 -0.296981 3 H s 15 0.188427 2 N s 16 -0.174671 2 N px Vector 10 Occ=0.000000D+00 E= 1.252122D-02 MO Center= -3.4D-01, -1.9D-02, -3.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.645170 1 C py 17 -0.556032 2 N py 4 0.442147 1 C py 13 -0.372996 2 N py Vector 11 Occ=0.000000D+00 E= 3.843534D-01 MO Center= -7.4D-01, -2.1D-02, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.162457 2 N s 6 2.024170 1 C s 7 1.968417 1 C px 16 1.137124 2 N px 9 -0.369715 1 C pz 18 -0.325386 2 N pz 20 -0.277110 3 H s 12 0.220065 2 N px Vector 12 Occ=0.000000D+00 E= 7.120471D-01 MO Center= -8.0D-01, -2.0D-02, 5.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068892 1 C py 4 1.043187 1 C py Vector 13 Occ=0.000000D+00 E= 7.197369D-01 MO Center= -3.5D-01, -1.2D-02, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.068616 3 H s 19 -0.735898 3 H s 9 0.700101 1 C pz 3 0.588549 1 C px 5 -0.576887 1 C pz 7 -0.453085 1 C px 16 0.417003 2 N px 15 -0.212436 2 N s Vector 14 Occ=0.000000D+00 E= 7.392718D-01 MO Center= -7.5D-01, -1.9D-02, -3.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.957241 1 C pz 5 -0.840780 1 C pz 3 -0.627469 1 C px 16 -0.349500 2 N px 7 0.336674 1 C px 19 0.276289 3 H s 6 -0.247432 1 C s 15 0.221138 2 N s Vector 15 Occ=0.000000D+00 E= 8.657869D-01 MO Center= -3.2D-01, -1.1D-02, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.896293 3 H s 19 -0.832731 3 H s 3 -0.760584 1 C px 18 0.459622 2 N pz 6 -0.439993 1 C s 7 0.404695 1 C px 12 -0.319416 2 N px 5 0.278913 1 C pz 14 -0.263745 2 N pz 16 -0.226781 2 N px Vector 16 Occ=0.000000D+00 E= 1.096510D+00 MO Center= -2.2D-01, -1.9D-02, -1.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.271778 1 C s 6 -1.002183 1 C s 18 -0.673329 2 N pz 14 0.589733 2 N pz 16 0.304895 2 N px 9 0.219653 1 C pz 20 0.211130 3 H s 19 -0.209693 3 H s Vector 17 Occ=0.000000D+00 E= 1.097696D+00 MO Center= 4.5D-01, -1.8D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175779 2 N py 13 -1.037392 2 N py 8 -0.463840 1 C py center of mass -------------- x = -0.18540158 y = -0.03432592 z = -0.25615067 moments of inertia (a.u.) ------------------ 8.928373540961 -0.078555684252 7.166089926176 -0.078555684252 42.040273732417 0.112389851913 7.166089926176 0.112389851913 33.114740102005 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.007874 1.256329 1.256329 -2.504784 1 0 1 0 0.010108 0.236717 0.236717 -0.463325 1 0 0 1 -0.781441 2.070298 2.070298 -4.922037 2 2 0 0 -11.145249 -14.082514 -14.082514 17.019780 2 1 1 0 -0.005782 -0.065527 -0.065527 0.125271 2 1 0 1 0.493782 1.718155 1.718155 -2.942528 2 0 2 0 -9.022472 -4.519547 -4.519547 0.016621 2 0 1 1 -0.012136 -0.037025 -0.037025 0.061914 2 0 0 2 -5.821060 -7.742964 -7.742964 9.664868 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.410972 -0.038317 0.092838 -0.000221 -0.000011 0.000883 2 N 0.851447 -0.033407 -0.361381 0.022505 -0.000904 0.069160 3 H 0.000915 0.000424 -2.949404 -0.022284 0.000915 -0.070044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.791871 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 219.4 Time prior to 1st pass: 219.4 #quartets = 3.037D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302612 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613774 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8049007740 -1.15D+02 4.79D-03 5.45D-03 219.8 d= 0,ls=0.0,diis 2 -92.8062728240 -1.37D-03 5.93D-04 1.35D-04 219.8 d= 0,ls=0.0,diis 3 -92.8062835133 -1.07D-05 4.18D-04 1.47D-04 219.9 d= 0,ls=0.0,diis 4 -92.8062944659 -1.10D-05 2.08D-04 4.73D-05 219.9 d= 0,ls=0.0,diis 5 -92.8062996895 -5.22D-06 5.06D-05 1.65D-06 219.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8062999506 -2.61D-07 8.32D-06 1.84D-08 220.0 d= 0,ls=0.0,diis 7 -92.8062999551 -4.51D-09 1.69D-06 3.00D-10 220.0 Total DFT energy = -92.806299955123 One electron energy = -168.994542956653 Coulomb energy = 66.219761793290 Exchange-Corr. energy = -12.425901194304 Nuclear repulsion energy = 22.394382402544 Numeric. integr. density = 14.000001664862 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431219D+01 MO Center= 4.1D-01, -1.8D-02, -2.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984691 2 N s Vector 2 Occ=2.000000D+00 E=-1.020599D+01 MO Center= -7.5D-01, -2.2D-02, 1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984658 1 C s Vector 3 Occ=2.000000D+00 E=-9.646076D-01 MO Center= -2.5D-02, -1.8D-02, -2.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578099 2 N s 10 -0.195736 2 N s 11 0.186877 2 N s 3 0.178613 1 C px 12 -0.173091 2 N px 2 0.157595 1 C s 16 -0.152378 2 N px Vector 4 Occ=2.000000D+00 E=-5.095308D-01 MO Center= 1.7D-01, -1.4D-02, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.350820 1 C s 15 -0.339327 2 N s 14 0.304601 2 N pz 18 0.257950 2 N pz 20 -0.255132 3 H s 19 -0.204436 3 H s 12 -0.161260 2 N px 2 0.151189 1 C s Vector 5 Occ=2.000000D+00 E=-4.162181D-01 MO Center= 2.4D-02, -1.8D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.548138 2 N s 6 -0.408960 1 C s 12 0.237783 2 N px 16 0.208145 2 N px 14 0.182029 2 N pz 18 0.174874 2 N pz 5 0.150859 1 C pz Vector 6 Occ=2.000000D+00 E=-3.638416D-01 MO Center= -5.1D-03, -1.9D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.417116 2 N py 13 0.408992 2 N py 4 0.313615 1 C py 8 0.271541 1 C py Vector 7 Occ=2.000000D+00 E=-3.111826D-01 MO Center= -6.1D-01, -2.3D-02, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.676239 1 C s 3 -0.339107 1 C px 16 0.333699 2 N px 12 0.317003 2 N px 5 0.208872 1 C pz Vector 8 Occ=0.000000D+00 E=-8.830954D-02 MO Center= -3.1D-01, -1.0D-02, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.744901 3 H s 9 0.442482 1 C pz 15 -0.397639 2 N s 5 0.352068 1 C pz 19 0.263296 3 H s 3 0.182902 1 C px 7 0.180235 1 C px 18 0.159098 2 N pz Vector 9 Occ=0.000000D+00 E= 7.685245D-03 MO Center= -3.6D-01, -2.1D-02, 9.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.638160 1 C py 17 -0.548012 2 N py 4 0.445951 1 C py 13 -0.368120 2 N py Vector 10 Occ=0.000000D+00 E= 1.999477D-02 MO Center= -1.5D-01, -1.4D-02, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.650177 2 N pz 20 0.618952 3 H s 9 -0.493373 1 C pz 14 0.399993 2 N pz 15 -0.357991 2 N s 5 -0.280743 1 C pz 16 0.250414 2 N px Vector 11 Occ=0.000000D+00 E= 3.795401D-01 MO Center= -6.9D-01, -2.2D-02, 1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.059879 2 N s 6 1.921828 1 C s 7 1.823837 1 C px 16 1.068303 2 N px 9 -0.622890 1 C pz 18 -0.508438 2 N pz 20 -0.220641 3 H s 12 0.209806 2 N px 14 -0.166148 2 N pz Vector 12 Occ=0.000000D+00 E= 7.152833D-01 MO Center= -7.9D-01, -2.2D-02, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070238 1 C py 4 1.043284 1 C py Vector 13 Occ=0.000000D+00 E= 7.276619D-01 MO Center= -5.3D-01, -1.3D-02, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.901510 1 C px 7 -0.726723 1 C px 20 0.714672 3 H s 19 -0.655869 3 H s 16 0.418777 2 N px 5 0.164954 1 C pz 9 -0.164946 1 C pz 14 -0.165477 2 N pz 15 -0.150964 2 N s Vector 14 Occ=0.000000D+00 E= 7.318095D-01 MO Center= -6.7D-01, -2.2D-02, 1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.138350 1 C pz 5 -1.012147 1 C pz 20 0.622603 3 H s 19 -0.311045 3 H s Vector 15 Occ=0.000000D+00 E= 8.544711D-01 MO Center= -2.2D-01, -9.5D-03, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.963364 3 H s 19 -0.870948 3 H s 3 -0.687358 1 C px 18 0.463619 2 N pz 12 -0.369830 2 N px 7 0.349415 1 C px 6 -0.324871 1 C s 5 0.281212 1 C pz 14 -0.245497 2 N pz Vector 16 Occ=0.000000D+00 E= 1.095484D+00 MO Center= 4.2D-01, -1.8D-02, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.167447 2 N py 13 -1.038814 2 N py 8 -0.451962 1 C py Vector 17 Occ=0.000000D+00 E= 1.101506D+00 MO Center= -4.5D-01, -2.0D-02, 5.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.419038 1 C s 6 -1.252516 1 C s 18 -0.503082 2 N pz 14 0.432500 2 N pz 20 0.265991 3 H s 19 -0.249796 3 H s 9 0.198261 1 C pz 15 0.160678 2 N s center of mass -------------- x = -0.21945356 y = -0.03605655 z = -0.25270298 moments of inertia (a.u.) ------------------ 11.855619309345 -0.098896159355 12.113301862421 -0.098896159355 43.037056176299 0.136123088165 12.113301862421 0.136123088165 31.184735078013 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026336 1.469059 1.469059 -2.964455 1 0 1 0 0.011355 0.249049 0.249049 -0.486743 1 0 0 1 -0.826322 2.024444 2.024444 -4.875209 2 2 0 0 -10.920924 -13.580971 -13.580971 16.241019 2 1 1 0 -0.006785 -0.081570 -0.081570 0.156355 2 1 0 1 0.872441 3.090587 3.090587 -5.308734 2 0 2 0 -9.008369 -4.513375 -4.513375 0.018381 2 0 1 1 -0.011010 -0.032747 -0.032747 0.054484 2 0 0 2 -5.922069 -8.513211 -8.513211 11.104353 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.409992 -0.040903 0.288073 -0.028942 0.000035 0.001983 2 N 0.784907 -0.034523 -0.522040 0.060404 -0.001101 0.071091 3 H 0.001147 0.000330 -2.949366 -0.031461 0.001066 -0.073074 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.806300 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 220.2 Time prior to 1st pass: 220.2 #quartets = 3.035D+03 #integrals = 2.260D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302593 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2151547 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8209636043 -1.15D+02 4.44D-03 4.66D-03 221.2 d= 0,ls=0.0,diis 2 -92.8221242723 -1.16D-03 8.31D-04 2.05D-04 221.2 d= 0,ls=0.0,diis 3 -92.8220989114 2.54D-05 6.63D-04 5.37D-04 221.3 d= 0,ls=0.0,diis 4 -92.8221501330 -5.12D-05 2.32D-04 5.09D-05 221.3 d= 0,ls=0.0,diis 5 -92.8221564323 -6.30D-06 4.37D-05 1.04D-06 221.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8221566079 -1.76D-07 7.30D-06 1.30D-08 221.4 d= 0,ls=0.0,diis 7 -92.8221566113 -3.36D-09 1.38D-06 2.00D-10 221.4 Total DFT energy = -92.822156611275 One electron energy = -168.822069475800 Coulomb energy = 66.142737722458 Exchange-Corr. energy = -12.428770322426 Nuclear repulsion energy = 22.285945464492 Numeric. integr. density = 14.000000006406 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430927D+01 MO Center= 3.7D-01, -1.9D-02, -3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984701 2 N s Vector 2 Occ=2.000000D+00 E=-1.020753D+01 MO Center= -7.2D-01, -2.3D-02, 2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984656 1 C s Vector 3 Occ=2.000000D+00 E=-9.527718D-01 MO Center= -4.0D-02, -1.9D-02, -2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589109 2 N s 10 -0.197957 2 N s 11 0.187972 2 N s 3 0.159531 1 C px 12 -0.159267 2 N px 2 0.154754 1 C s Vector 4 Occ=2.000000D+00 E=-5.352271D-01 MO Center= 1.5D-01, -1.4D-02, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.346184 1 C s 15 -0.329656 2 N s 14 0.320036 2 N pz 18 0.257685 2 N pz 20 -0.231388 3 H s 19 -0.214862 3 H s 2 0.155222 1 C s Vector 5 Occ=2.000000D+00 E=-4.025573D-01 MO Center= -1.0D-02, -1.9D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.503539 2 N s 6 -0.392359 1 C s 12 0.258256 2 N px 16 0.242406 2 N px 14 0.183993 2 N pz 18 0.178161 2 N pz 3 0.155926 1 C px Vector 6 Occ=2.000000D+00 E=-3.584142D-01 MO Center= -1.5D-02, -2.0D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.425317 2 N py 13 0.410230 2 N py 4 0.308764 1 C py 8 0.268078 1 C py Vector 7 Occ=2.000000D+00 E=-3.106748D-01 MO Center= -5.9D-01, -2.4D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680047 1 C s 16 0.329935 2 N px 12 0.305790 2 N px 3 -0.288586 1 C px 5 0.268269 1 C pz 9 0.163702 1 C pz Vector 8 Occ=0.000000D+00 E=-8.268126D-02 MO Center= -3.6D-01, -1.4D-02, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.642146 3 H s 9 0.448306 1 C pz 15 -0.417694 2 N s 5 0.343158 1 C pz 3 0.258403 1 C px 7 0.258858 1 C px 19 0.237064 3 H s 16 -0.154744 2 N px Vector 9 Occ=0.000000D+00 E= 3.745624D-03 MO Center= -3.7D-01, -2.2D-02, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634367 1 C py 17 -0.540124 2 N py 4 0.449437 1 C py 13 -0.361913 2 N py Vector 10 Occ=0.000000D+00 E= 4.462018D-02 MO Center= -1.2D-01, -1.1D-02, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.863224 3 H s 18 0.652023 2 N pz 15 -0.532463 2 N s 9 -0.424751 1 C pz 14 0.377907 2 N pz 16 0.307722 2 N px 5 -0.222824 1 C pz 12 0.159385 2 N px Vector 11 Occ=0.000000D+00 E= 3.766204D-01 MO Center= -6.4D-01, -2.3D-02, 2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.961600 2 N s 6 1.848456 1 C s 7 1.663068 1 C px 16 0.972693 2 N px 9 -0.858615 1 C pz 18 -0.685524 2 N pz 20 -0.224168 3 H s 14 -0.209543 2 N pz 12 0.191107 2 N px 3 0.152913 1 C px Vector 12 Occ=0.000000D+00 E= 7.191441D-01 MO Center= -7.7D-01, -2.3D-02, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070883 1 C py 4 1.043755 1 C py Vector 13 Occ=0.000000D+00 E= 7.249438D-01 MO Center= -7.6D-01, -2.1D-02, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.822464 1 C pz 5 0.776976 1 C pz 3 0.685502 1 C px 7 -0.626677 1 C px 19 -0.271347 3 H s Vector 14 Occ=0.000000D+00 E= 7.465084D-01 MO Center= -5.2D-01, -1.9D-02, -8.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.740766 1 C pz 5 -0.709639 1 C pz 20 0.696394 3 H s 3 0.687917 1 C px 7 -0.559451 1 C px 19 -0.531687 3 H s 16 0.341540 2 N px Vector 15 Occ=0.000000D+00 E= 8.421969D-01 MO Center= -1.2D-01, -6.8D-03, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.072279 3 H s 19 -0.972146 3 H s 3 -0.557362 1 C px 18 0.397645 2 N pz 12 -0.389305 2 N px 7 0.289885 1 C px 14 -0.219797 2 N pz 5 0.207732 1 C pz 6 -0.196331 1 C s 15 -0.183265 2 N s Vector 16 Occ=0.000000D+00 E= 1.093258D+00 MO Center= 3.7D-01, -1.9D-02, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159913 2 N py 13 -1.040300 2 N py 8 -0.440965 1 C py Vector 17 Occ=0.000000D+00 E= 1.107760D+00 MO Center= -5.8D-01, -2.2D-02, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.506221 1 C s 2 1.496890 1 C s 20 0.349382 3 H s 19 -0.308530 3 H s 18 -0.276099 2 N pz 15 0.273758 2 N s 14 0.247605 2 N pz 9 0.242346 1 C pz center of mass -------------- x = -0.24419757 y = -0.03777737 z = -0.23765734 moments of inertia (a.u.) ------------------ 16.275182394246 -0.111018579074 16.098702111755 -0.111018579074 43.999978904059 0.164318536432 16.098702111755 0.164318536432 27.728565053673 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.051568 1.623434 1.623434 -3.298436 1 0 1 0 0.012928 0.261475 0.261475 -0.510022 1 0 0 1 -0.880812 1.895497 1.895497 -4.671806 2 2 0 0 -10.552160 -12.610055 -12.610055 14.667950 2 1 1 0 -0.007271 -0.093704 -0.093704 0.180138 2 1 0 1 1.133382 4.200053 4.200053 -7.266724 2 0 2 0 -8.974254 -4.497234 -4.497234 0.020214 2 0 1 1 -0.009050 -0.023872 -0.023872 0.038694 2 0 0 2 -6.107120 -9.660659 -9.660659 13.214198 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.367912 -0.043329 0.487779 -0.054730 -0.000002 0.016732 2 N 0.701107 -0.035757 -0.664155 0.089460 -0.001199 0.056057 3 H 0.001286 0.000248 -2.949393 -0.034730 0.001201 -0.072788 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.17 | ---------------------------------------- | WALL | 0.00 | 0.19 | ---------------------------------------- string: finished bead 14 energy= -92.822157 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 222.1 Time prior to 1st pass: 222.1 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302576 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613612 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8377059075 -1.15D+02 3.90D-03 3.75D-03 222.3 d= 0,ls=0.0,diis 2 -92.8386111815 -9.05D-04 8.00D-04 1.69D-04 222.4 d= 0,ls=0.0,diis 3 -92.8385778813 3.33D-05 6.43D-04 5.47D-04 223.0 d= 0,ls=0.0,diis 4 -92.8386328670 -5.50D-05 1.86D-04 2.93D-05 223.1 d= 0,ls=0.0,diis 5 -92.8386365982 -3.73D-06 3.26D-05 5.87D-07 223.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8386366935 -9.52D-08 5.84D-06 9.20D-09 223.3 d= 0,ls=0.0,diis 7 -92.8386366957 -2.24D-09 9.12D-07 9.30D-11 223.3 Total DFT energy = -92.838636695731 One electron energy = -169.343427710187 Coulomb energy = 66.419075583353 Exchange-Corr. energy = -12.450563633906 Nuclear repulsion energy = 22.536279065010 Numeric. integr. density = 13.999999958491 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430465D+01 MO Center= 3.2D-01, -1.8D-02, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984701 2 N s Vector 2 Occ=2.000000D+00 E=-1.020146D+01 MO Center= -6.6D-01, -2.2D-02, 3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984621 1 C s Vector 3 Occ=2.000000D+00 E=-9.497407D-01 MO Center= -4.7D-02, -1.8D-02, -2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596621 2 N s 10 -0.200670 2 N s 11 0.191018 2 N s 2 0.154437 1 C s Vector 4 Occ=2.000000D+00 E=-5.616091D-01 MO Center= 1.4D-01, -1.3D-02, -6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.339400 2 N pz 6 0.310441 1 C s 15 -0.307148 2 N s 18 0.263561 2 N pz 19 -0.227770 3 H s 20 -0.210358 3 H s 2 0.151761 1 C s Vector 5 Occ=2.000000D+00 E=-3.912799D-01 MO Center= -1.7D-03, -1.9D-02, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458516 2 N s 6 -0.362488 1 C s 12 0.295028 2 N px 16 0.290085 2 N px 3 0.182047 1 C px 14 0.168398 2 N pz 18 0.164097 2 N pz Vector 6 Occ=2.000000D+00 E=-3.584890D-01 MO Center= -1.0D-02, -2.0D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.432193 2 N py 13 0.413931 2 N py 4 0.304164 1 C py 8 0.257534 1 C py Vector 7 Occ=2.000000D+00 E=-3.095729D-01 MO Center= -5.7D-01, -2.4D-02, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.711929 1 C s 5 0.312744 1 C pz 16 0.308931 2 N px 12 0.279686 2 N px 3 -0.232107 1 C px 9 0.179513 1 C pz Vector 8 Occ=0.000000D+00 E=-7.225497D-02 MO Center= -3.2D-01, -1.5D-02, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.602292 3 H s 15 -0.443719 2 N s 9 0.408660 1 C pz 7 0.326324 1 C px 3 0.321347 1 C px 5 0.290819 1 C pz 19 0.223367 3 H s 16 -0.211114 2 N px 12 -0.156182 2 N px Vector 9 Occ=0.000000D+00 E= 8.798554D-03 MO Center= -3.5D-01, -2.1D-02, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.644633 1 C py 17 -0.541802 2 N py 4 0.451060 1 C py 13 -0.354940 2 N py Vector 10 Occ=0.000000D+00 E= 6.909603D-02 MO Center= -1.3D-01, -7.9D-03, -9.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.015877 3 H s 15 -0.670374 2 N s 18 0.637449 2 N pz 9 -0.405286 1 C pz 16 0.353783 2 N px 14 0.346337 2 N pz 5 -0.203827 1 C pz 12 0.179549 2 N px 7 -0.151480 1 C px Vector 11 Occ=0.000000D+00 E= 3.872139D-01 MO Center= -6.0D-01, -2.3D-02, 3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.982476 2 N s 6 1.905501 1 C s 7 1.553678 1 C px 9 -1.129349 1 C pz 16 0.865413 2 N px 18 -0.861033 2 N pz 20 -0.284709 3 H s 14 -0.234654 2 N pz 12 0.151418 2 N px Vector 12 Occ=0.000000D+00 E= 7.239097D-01 MO Center= -7.0D-01, -2.3D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070142 1 C py 4 1.044046 1 C py Vector 13 Occ=0.000000D+00 E= 7.241189D-01 MO Center= -6.9D-01, -2.1D-02, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.840739 1 C pz 9 -0.842443 1 C pz 3 0.608566 1 C px 7 -0.610863 1 C px 19 -0.240559 3 H s 18 0.160740 2 N pz Vector 14 Occ=0.000000D+00 E= 7.730327D-01 MO Center= -5.2D-01, -2.1D-02, 1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.845117 1 C px 5 -0.683412 1 C pz 7 -0.585415 1 C px 9 0.542995 1 C pz 16 0.422608 2 N px 20 0.363230 3 H s 19 -0.355989 3 H s 6 0.285330 1 C s 18 -0.285222 2 N pz Vector 15 Occ=0.000000D+00 E= 8.377855D-01 MO Center= -3.5D-02, -4.0D-03, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.155590 3 H s 19 1.078374 3 H s 3 0.401409 1 C px 12 0.359227 2 N px 18 -0.315079 2 N pz 2 0.225715 1 C s 9 -0.220209 1 C pz 14 0.212935 2 N pz 7 -0.203879 1 C px Vector 16 Occ=0.000000D+00 E= 1.092549D+00 MO Center= 3.2D-01, -1.8D-02, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.161965 2 N py 13 -1.041519 2 N py 8 -0.445349 1 C py Vector 17 Occ=0.000000D+00 E= 1.113741D+00 MO Center= 4.4D-01, -2.0D-02, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.247600 2 N px 12 -0.905138 2 N px 2 0.664721 1 C s 18 -0.449560 2 N pz 9 -0.405398 1 C pz 15 -0.276155 2 N s 20 -0.260490 3 H s 14 0.240899 2 N pz 19 0.188960 3 H s center of mass -------------- x = -0.23504032 y = -0.03679257 z = -0.20813729 moments of inertia (a.u.) ------------------ 21.411169022652 -0.101070576776 17.986853502989 -0.101070576776 43.589362603944 0.178121720171 17.986853502989 0.178121720171 22.181825117718 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.053392 1.560592 1.560592 -3.174575 1 0 1 0 0.013881 0.255310 0.255310 -0.496739 1 0 0 1 -0.958656 1.657156 1.657156 -4.272968 2 2 0 0 -10.101289 -10.968409 -10.968409 11.835529 2 1 1 0 -0.007032 -0.087196 -0.087196 0.167359 2 1 0 1 1.245333 4.789682 4.789682 -8.334031 2 0 2 0 -8.891920 -4.455554 -4.455554 0.019188 2 0 1 1 -0.005623 -0.009814 -0.009814 0.014005 2 0 0 2 -6.287617 -10.945958 -10.945958 15.604299 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.240563 -0.042367 0.677683 -0.050676 0.000026 0.022878 2 N 0.609631 -0.034679 -0.769952 0.084295 -0.001235 0.046554 3 H 0.001381 0.000217 -2.949405 -0.033619 0.001210 -0.069433 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.838637 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 223.7 Time prior to 1st pass: 223.7 #quartets = 3.035D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302509 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613217 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8520019232 -1.16D+02 3.30D-03 2.83D-03 223.9 d= 0,ls=0.0,diis 2 -92.8526574204 -6.55D-04 7.40D-04 1.35D-04 223.9 d= 0,ls=0.0,diis 3 -92.8526255828 3.18D-05 5.92D-04 4.77D-04 224.0 d= 0,ls=0.0,diis 4 -92.8526744700 -4.89D-05 1.51D-04 1.82D-05 224.0 d= 0,ls=0.0,diis 5 -92.8526768206 -2.35D-06 2.45D-05 3.25D-07 224.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8526768720 -5.13D-08 4.65D-06 6.22D-09 224.1 d= 0,ls=0.0,diis 7 -92.8526768734 -1.46D-09 6.33D-07 4.76D-11 224.2 Total DFT energy = -92.852676873422 One electron energy = -169.913755785118 Coulomb energy = 66.717446687292 Exchange-Corr. energy = -12.472802384911 Nuclear repulsion energy = 22.816434609314 Numeric. integr. density = 13.999999412908 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430098D+01 MO Center= 2.8D-01, -1.7D-02, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984675 2 N s Vector 2 Occ=2.000000D+00 E=-1.019455D+01 MO Center= -5.6D-01, -2.1D-02, 4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984593 1 C s Vector 3 Occ=2.000000D+00 E=-9.475472D-01 MO Center= -4.4D-02, -1.7D-02, -2.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601433 2 N s 10 -0.203375 2 N s 11 0.194975 2 N s 2 0.154721 1 C s Vector 4 Occ=2.000000D+00 E=-5.863628D-01 MO Center= 1.3D-01, -1.2D-02, -7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.354910 2 N pz 15 -0.288355 2 N s 6 0.274304 1 C s 18 0.269469 2 N pz 19 -0.237868 3 H s 20 -0.190093 3 H s Vector 5 Occ=2.000000D+00 E=-3.824361D-01 MO Center= 1.9D-02, -1.8D-02, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.401484 2 N s 16 0.337207 2 N px 12 0.332337 2 N px 6 -0.318042 1 C s 3 0.206555 1 C px 7 0.171289 1 C px Vector 6 Occ=2.000000D+00 E=-3.596796D-01 MO Center= 1.7D-03, -1.9D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.438696 2 N py 13 0.418213 2 N py 4 0.299500 1 C py 8 0.246031 1 C py Vector 7 Occ=2.000000D+00 E=-3.083962D-01 MO Center= -5.3D-01, -2.3D-02, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.746941 1 C s 5 0.340650 1 C pz 16 0.275521 2 N px 12 0.244910 2 N px 9 0.184871 1 C pz 3 -0.175343 1 C px 15 -0.161367 2 N s Vector 8 Occ=0.000000D+00 E=-5.765669D-02 MO Center= -2.5D-01, -1.5D-02, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.590827 3 H s 15 -0.464894 2 N s 7 0.385633 1 C px 3 0.368286 1 C px 9 0.356590 1 C pz 16 -0.263970 2 N px 5 0.223126 1 C pz 19 0.212498 3 H s 12 -0.186253 2 N px Vector 9 Occ=0.000000D+00 E= 1.474347D-02 MO Center= -3.1D-01, -2.0D-02, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.656536 1 C py 17 -0.544248 2 N py 4 0.452326 1 C py 13 -0.348128 2 N py Vector 10 Occ=0.000000D+00 E= 8.615303D-02 MO Center= -1.3D-01, -5.8D-03, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.123262 3 H s 15 -0.776032 2 N s 18 0.613099 2 N pz 16 0.382761 2 N px 9 -0.380544 1 C pz 14 0.314350 2 N pz 7 -0.215309 1 C px 5 -0.198013 1 C pz 12 0.193286 2 N px Vector 11 Occ=0.000000D+00 E= 3.980208D-01 MO Center= -5.4D-01, -2.1D-02, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.016196 2 N s 6 1.980067 1 C s 7 1.402037 1 C px 9 -1.402543 1 C pz 18 -1.016690 2 N pz 16 0.738004 2 N px 20 -0.358418 3 H s 14 -0.244067 2 N pz Vector 12 Occ=0.000000D+00 E= 7.219298D-01 MO Center= -5.8D-01, -1.9D-02, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842071 1 C pz 9 -0.759389 1 C pz 7 -0.637756 1 C px 3 0.586778 1 C px 19 -0.308496 3 H s 18 0.216737 2 N pz 20 0.197824 3 H s Vector 13 Occ=0.000000D+00 E= 7.286002D-01 MO Center= -6.0D-01, -2.1D-02, 4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.068801 1 C py 4 1.044317 1 C py Vector 14 Occ=0.000000D+00 E= 7.902148D-01 MO Center= -4.9D-01, -1.8D-02, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.934923 1 C px 5 -0.613954 1 C pz 7 -0.608749 1 C px 18 -0.467367 2 N pz 6 0.449909 1 C s 16 0.433739 2 N px 20 -0.389775 3 H s 19 0.278117 3 H s 9 0.198137 1 C pz Vector 15 Occ=0.000000D+00 E= 8.445866D-01 MO Center= -8.9D-03, -6.2D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.097397 3 H s 20 -1.055243 3 H s 9 -0.457972 1 C pz 5 0.357458 1 C pz 12 0.284599 2 N px 14 0.273072 2 N pz 2 0.258828 1 C s 6 -0.222526 1 C s 16 -0.207336 2 N px 15 0.176199 2 N s Vector 16 Occ=0.000000D+00 E= 1.091709D+00 MO Center= 2.8D-01, -1.7D-02, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.165539 2 N py 13 -1.042397 2 N py 8 -0.452261 1 C py Vector 17 Occ=0.000000D+00 E= 1.105692D+00 MO Center= 4.3D-01, -1.9D-02, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.256643 2 N px 12 -0.974162 2 N px 9 -0.489921 1 C pz 2 0.447519 1 C s 18 -0.359083 2 N pz 15 -0.293626 2 N s 6 0.264906 1 C s 20 -0.254814 3 H s 19 0.213070 3 H s 14 0.191734 2 N pz center of mass -------------- x = -0.20227518 y = -0.03460674 z = -0.17014181 moments of inertia (a.u.) ------------------ 26.820615970679 -0.078892253248 18.013506169532 -0.078892253248 43.064280739733 0.177836389526 18.013506169532 0.177836389526 16.246816590223 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.052525 1.339700 1.339700 -2.731925 1 0 1 0 0.014122 0.240703 0.240703 -0.467284 1 0 0 1 -1.030715 1.364531 1.364531 -3.759778 2 2 0 0 -9.654544 -9.164664 -9.164664 8.674784 2 1 1 0 -0.005744 -0.069878 -0.069878 0.134012 2 1 0 1 1.215704 4.879510 4.879510 -8.543316 2 0 2 0 -8.809934 -4.413447 -4.413447 0.016961 2 0 1 1 -0.002487 0.003544 0.003544 -0.009574 2 0 0 2 -6.489934 -12.302606 -12.302606 18.115279 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.062858 -0.039714 0.854430 -0.042080 0.000055 0.026980 2 N 0.520547 -0.032727 -0.848115 0.071446 -0.001176 0.036172 3 H 0.001392 0.000092 -2.949557 -0.029366 0.001121 -0.063151 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.13 | ---------------------------------------- | WALL | 0.00 | 0.14 | ---------------------------------------- string: finished bead 16 energy= -92.852677 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 224.5 Time prior to 1st pass: 224.5 #quartets = 3.035D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302483 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1613085 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8630626570 -1.16D+02 2.63D-03 1.90D-03 224.9 d= 0,ls=0.0,diis 2 -92.8634832998 -4.21D-04 6.53D-04 9.91D-05 225.0 d= 0,ls=0.0,diis 3 -92.8634569175 2.64D-05 5.15D-04 3.72D-04 225.2 d= 0,ls=0.0,diis 4 -92.8634955663 -3.86D-05 1.15D-04 9.49D-06 225.3 d= 0,ls=0.0,diis 5 -92.8634968172 -1.25D-06 1.75D-05 1.64D-07 225.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8634968424 -2.52D-08 3.50D-06 3.73D-09 225.4 d= 0,ls=0.0,diis 7 -92.8634968433 -8.42D-10 4.25D-07 2.27D-11 225.5 Total DFT energy = -92.863496843261 One electron energy = -170.423016880880 Coulomb energy = 66.982630117443 Exchange-Corr. energy = -12.491865037889 Nuclear repulsion energy = 23.068754958066 Numeric. integr. density = 14.000000025073 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429848D+01 MO Center= 2.2D-01, -1.6D-02, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984637 2 N s Vector 2 Occ=2.000000D+00 E=-1.018800D+01 MO Center= -4.5D-01, -1.9D-02, 5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984581 1 C s Vector 3 Occ=2.000000D+00 E=-9.452590D-01 MO Center= -3.6D-02, -1.6D-02, -2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604242 2 N s 10 -0.205832 2 N s 11 0.199128 2 N s 5 -0.161859 1 C pz 2 0.155375 1 C s Vector 4 Occ=2.000000D+00 E=-6.079020D-01 MO Center= 1.1D-01, -1.1D-02, -7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365979 2 N pz 15 -0.274571 2 N s 18 0.275753 2 N pz 19 -0.244759 3 H s 6 0.241306 1 C s 20 -0.172479 3 H s Vector 5 Occ=2.000000D+00 E=-3.755321D-01 MO Center= 3.6D-02, -1.7D-02, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.379448 2 N px 12 0.366618 2 N px 15 0.332040 2 N s 6 -0.261950 1 C s 3 0.230868 1 C px 7 0.187949 1 C px Vector 6 Occ=2.000000D+00 E=-3.611841D-01 MO Center= 1.2D-02, -1.7D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.444408 2 N py 13 0.422372 2 N py 4 0.295229 1 C py 8 0.235168 1 C py Vector 7 Occ=2.000000D+00 E=-3.071171D-01 MO Center= -4.5D-01, -2.1D-02, 7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.779378 1 C s 5 0.354090 1 C pz 16 0.230367 2 N px 15 -0.223366 2 N s 12 0.202323 2 N px 9 0.184089 1 C pz Vector 8 Occ=0.000000D+00 E=-3.973062D-02 MO Center= -1.8D-01, -1.4D-02, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.598996 3 H s 15 -0.480722 2 N s 7 0.438383 1 C px 3 0.398065 1 C px 16 -0.314198 2 N px 9 0.296995 1 C pz 12 -0.212096 2 N px 19 0.201230 3 H s 18 0.169154 2 N pz Vector 9 Occ=0.000000D+00 E= 2.051415D-02 MO Center= -2.6D-01, -1.8D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.667852 1 C py 17 -0.546650 2 N py 4 0.453281 1 C py 13 -0.342027 2 N py Vector 10 Occ=0.000000D+00 E= 9.422934D-02 MO Center= -1.2D-01, -4.3D-03, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.187317 3 H s 15 -0.842139 2 N s 18 0.585840 2 N pz 16 0.392414 2 N px 9 -0.334933 1 C pz 14 0.284577 2 N pz 7 -0.282396 1 C px 12 0.201045 2 N px 5 -0.197955 1 C pz Vector 11 Occ=0.000000D+00 E= 4.061534D-01 MO Center= -4.6D-01, -2.0D-02, 5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.052831 1 C s 15 -2.053726 2 N s 9 -1.656085 1 C pz 7 1.190917 1 C px 18 -1.144812 2 N pz 16 0.595639 2 N px 20 -0.422695 3 H s 14 -0.240361 2 N pz Vector 12 Occ=0.000000D+00 E= 7.159061D-01 MO Center= -4.4D-01, -1.5D-02, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842141 1 C pz 9 -0.623772 1 C pz 7 -0.593989 1 C px 3 0.508774 1 C px 19 -0.476669 3 H s 20 0.423897 3 H s 18 0.311687 2 N pz 2 -0.162620 1 C s Vector 13 Occ=0.000000D+00 E= 7.329028D-01 MO Center= -4.8D-01, -1.9D-02, 5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.067067 1 C py 4 1.044497 1 C py Vector 14 Occ=0.000000D+00 E= 7.736359D-01 MO Center= -3.5D-01, -1.3D-02, -7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.904750 1 C px 7 -0.706364 1 C px 20 -0.702641 3 H s 19 0.580514 3 H s 18 -0.408960 2 N pz 5 -0.358170 1 C pz 6 0.359751 1 C s 16 0.329756 2 N px 2 0.185316 1 C s 12 0.176005 2 N px Vector 15 Occ=0.000000D+00 E= 8.844549D-01 MO Center= -1.2D-01, -1.3D-02, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.888080 3 H s 20 -0.708803 3 H s 5 0.635675 1 C pz 6 -0.629820 1 C s 9 -0.430067 1 C pz 16 -0.358879 2 N px 2 0.344550 1 C s 3 -0.338917 1 C px 14 0.316876 2 N pz 15 0.274145 2 N s Vector 16 Occ=0.000000D+00 E= 1.090805D+00 MO Center= 2.3D-01, -1.6D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.169406 2 N py 13 -1.042945 2 N py 8 -0.459791 1 C py Vector 17 Occ=0.000000D+00 E= 1.099293D+00 MO Center= 3.3D-01, -1.9D-02, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.201888 2 N px 12 -0.985229 2 N px 9 -0.460707 1 C pz 2 0.451961 1 C s 18 -0.269722 2 N pz 15 -0.233309 2 N s 20 -0.174062 3 H s 5 0.169805 1 C pz 19 0.161502 3 H s 14 0.153597 2 N pz center of mass -------------- x = -0.15964175 y = -0.03203913 z = -0.12525343 moments of inertia (a.u.) ------------------ 31.983175781776 -0.054241393788 16.304875418340 -0.054241393788 42.611800793040 0.168025896293 16.304875418340 0.168025896293 10.631242593959 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.049191 1.053399 1.053399 -2.155989 1 0 1 0 0.013977 0.223282 0.223282 -0.432587 1 0 0 1 -1.093912 1.029812 1.029812 -3.153536 2 2 0 0 -9.263623 -7.461253 -7.461253 5.658883 2 1 1 0 -0.004095 -0.050156 -0.050156 0.096218 2 1 0 1 1.065935 4.474896 4.474896 -7.883857 2 0 2 0 -8.739132 -4.376824 -4.376824 0.014516 2 0 1 1 -0.000406 0.014828 0.014828 -0.030062 2 0 0 2 -6.680806 -13.599357 -13.599357 20.517907 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.855676 -0.036462 1.013994 -0.032015 0.000082 0.028939 2 N 0.425238 -0.030565 -0.898257 0.055419 -0.001084 0.027371 3 H 0.001405 0.000140 -2.949703 -0.023404 0.001002 -0.056310 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.12 | ---------------------------------------- | WALL | 0.00 | 0.16 | ---------------------------------------- string: finished bead 17 energy= -92.863497 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 226.0 Time prior to 1st pass: 226.0 #quartets = 3.070D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302399 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612650 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8719244589 -1.16D+02 1.95D-03 1.11D-03 226.8 d= 0,ls=0.0,diis 2 -92.8721565843 -2.32D-04 5.50D-04 7.18D-05 227.0 d= 0,ls=0.0,diis 3 -92.8721376739 1.89D-05 4.32D-04 2.62D-04 227.1 d= 0,ls=0.0,diis 4 -92.8721648619 -2.72D-05 9.04D-05 5.78D-06 227.2 d= 0,ls=0.0,diis 5 -92.8721656297 -7.68D-07 1.25D-05 7.84D-08 227.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8721656417 -1.20D-08 2.43D-06 1.77D-09 227.3 d= 0,ls=0.0,diis 7 -92.8721656421 -4.01D-10 2.60D-07 8.56D-12 227.3 Total DFT energy = -92.872165642091 One electron energy = -170.813160306385 Coulomb energy = 67.183884492620 Exchange-Corr. energy = -12.507512032916 Nuclear repulsion energy = 23.264622204590 Numeric. integr. density = 14.000000256671 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429681D+01 MO Center= 1.6D-01, -1.5D-02, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984600 2 N s Vector 2 Occ=2.000000D+00 E=-1.018337D+01 MO Center= -3.5D-01, -1.9D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984595 1 C s Vector 3 Occ=2.000000D+00 E=-9.422578D-01 MO Center= -3.9D-02, -1.5D-02, -2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606942 2 N s 10 -0.208134 2 N s 11 0.203078 2 N s 5 -0.175083 1 C pz 2 0.155408 1 C s Vector 4 Occ=2.000000D+00 E=-6.279927D-01 MO Center= 8.0D-02, -1.0D-02, -7.9D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.373801 2 N pz 18 0.282046 2 N pz 15 -0.261062 2 N s 19 -0.250036 3 H s 6 0.213445 1 C s 20 -0.155495 3 H s Vector 5 Occ=2.000000D+00 E=-3.698191D-01 MO Center= 2.6D-02, -1.7D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.414216 2 N px 12 0.394981 2 N px 3 0.254522 1 C px 15 0.248466 2 N s 7 0.200744 1 C px 6 -0.197285 1 C s Vector 6 Occ=2.000000D+00 E=-3.622473D-01 MO Center= 2.9D-03, -1.6D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.449735 2 N py 13 0.425976 2 N py 4 0.291171 1 C py 8 0.225967 1 C py Vector 7 Occ=2.000000D+00 E=-3.063829D-01 MO Center= -3.7D-01, -2.1D-02, 8.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.805592 1 C s 5 0.356442 1 C pz 15 -0.276717 2 N s 9 0.180662 1 C pz 16 0.175624 2 N px 1 -0.157536 1 C s 12 0.153223 2 N px Vector 8 Occ=0.000000D+00 E=-1.751621D-02 MO Center= -1.3D-01, -1.4D-02, -1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.596963 3 H s 7 0.496085 1 C px 15 -0.477479 2 N s 3 0.415302 1 C px 16 -0.374568 2 N px 12 -0.241685 2 N px 9 0.235720 1 C pz 18 0.197015 2 N pz 19 0.181358 3 H s Vector 9 Occ=0.000000D+00 E= 2.442907D-02 MO Center= -2.1D-01, -1.8D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.676262 1 C py 17 -0.547248 2 N py 4 0.454355 1 C py 13 -0.336580 2 N py Vector 10 Occ=0.000000D+00 E= 9.454891D-02 MO Center= -9.2D-02, -3.2D-03, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.241962 3 H s 15 -0.896869 2 N s 18 0.569449 2 N pz 16 0.367887 2 N px 7 -0.324298 1 C px 9 -0.257208 1 C pz 14 0.257524 2 N pz 5 -0.196224 1 C pz 12 0.193914 2 N px Vector 11 Occ=0.000000D+00 E= 4.103424D-01 MO Center= -3.7D-01, -1.9D-02, 6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.109377 1 C s 15 -2.075140 2 N s 9 -1.865112 1 C pz 18 -1.251088 2 N pz 7 0.917605 1 C px 20 -0.484477 3 H s 16 0.445889 2 N px 14 -0.230519 2 N pz Vector 12 Occ=0.000000D+00 E= 6.997273D-01 MO Center= -3.0D-01, -8.4D-03, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.833782 1 C pz 20 0.737581 3 H s 19 -0.718290 3 H s 9 -0.468552 1 C pz 18 0.407628 2 N pz 7 -0.346077 1 C px 3 0.268539 1 C px 2 -0.248638 1 C s 6 -0.192524 1 C s 16 -0.153794 2 N px Vector 13 Occ=0.000000D+00 E= 7.365012D-01 MO Center= -3.7D-01, -1.9D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065485 1 C py 4 1.044622 1 C py Vector 14 Occ=0.000000D+00 E= 7.524936D-01 MO Center= -3.1D-01, -1.6D-02, 3.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.990226 1 C px 7 -0.923443 1 C px 20 -0.529403 3 H s 19 0.428023 3 H s 18 -0.231712 2 N pz 9 -0.227849 1 C pz 16 0.214056 2 N px 6 0.200686 1 C s Vector 15 Occ=0.000000D+00 E= 9.322464D-01 MO Center= -1.8D-01, -1.5D-02, 5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.923594 1 C s 19 -0.756591 3 H s 5 -0.733852 1 C pz 2 -0.541494 1 C s 20 0.499229 3 H s 18 -0.358747 2 N pz 16 0.353957 2 N px 9 0.349139 1 C pz 14 -0.340021 2 N pz 15 -0.317050 2 N s Vector 16 Occ=0.000000D+00 E= 1.089602D+00 MO Center= 1.6D-01, -1.5D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171793 2 N py 13 -1.043287 2 N py 8 -0.464875 1 C py Vector 17 Occ=0.000000D+00 E= 1.094236D+00 MO Center= 2.5D-01, -1.8D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.171592 2 N px 12 -1.002132 2 N px 2 0.402113 1 C s 9 -0.379108 1 C pz 7 -0.286283 1 C px 5 0.171941 1 C pz 18 -0.164756 2 N pz 15 -0.162708 2 N s center of mass -------------- x = -0.13926804 y = -0.03068566 z = -0.09175858 moments of inertia (a.u.) ------------------ 36.453391327374 -0.041442098850 13.228645647151 -0.041442098850 42.352194038496 0.172184438204 13.228645647151 0.172184438204 5.901235091497 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032284 0.924172 0.924172 -1.880627 1 0 1 0 0.013925 0.214158 0.214158 -0.414390 1 0 0 1 -1.140125 0.780514 0.780514 -2.701152 2 2 0 0 -8.955979 -6.083901 -6.083901 3.211823 2 1 1 0 -0.003227 -0.040839 -0.040839 0.078450 2 1 0 1 0.823946 3.633665 3.633665 -6.443385 2 0 2 0 -8.680705 -4.347014 -4.347014 0.013324 2 0 1 1 0.001825 0.024949 0.024949 -0.048073 2 0 0 2 -6.825338 -14.740184 -14.740184 22.655031 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.658376 -0.035100 1.137980 -0.024073 0.000068 0.033652 2 N 0.295458 -0.029109 -0.939892 0.039715 -0.000904 0.012329 3 H 0.001418 -0.000023 -2.949790 -0.015642 0.000836 -0.045981 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.872166 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 227.5 Time prior to 1st pass: 227.5 #quartets = 3.071D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8808256284 -1.17D+02 1.18D-03 4.34D-04 227.8 d= 0,ls=0.0,diis 2 -92.8809140828 -8.85D-05 1.70D-04 7.62D-06 227.9 d= 0,ls=0.0,diis 3 -92.8809142827 -2.00D-07 1.18D-04 1.14D-05 227.9 d= 0,ls=0.0,diis 4 -92.8809153381 -1.06D-06 4.33D-05 1.96D-06 227.9 d= 0,ls=0.0,diis 5 -92.8809155639 -2.26D-07 3.09D-06 3.36D-09 228.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8809155646 -7.02D-10 5.45D-07 1.53D-10 228.0 d= 0,ls=0.0,diis 7 -92.8809155646 -2.13D-11 2.15D-07 7.40D-12 228.1 Total DFT energy = -92.880915564639 One electron energy = -171.858150362780 Coulomb energy = 67.712781885782 Exchange-Corr. energy = -12.546874265604 Nuclear repulsion energy = 23.811327177962 Numeric. integr. density = 14.000001164929 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429285D+01 MO Center= 3.0D-03, -1.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017474D+01 MO Center= -3.1D-01, -1.8D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984624 1 C s Vector 3 Occ=2.000000D+00 E=-9.477156D-01 MO Center= -1.1D-01, -1.5D-02, -2.5D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610832 2 N s 10 -0.211153 2 N s 11 0.207347 2 N s 5 -0.186321 1 C pz 2 0.155919 1 C s Vector 4 Occ=2.000000D+00 E=-6.548713D-01 MO Center= -9.6D-03, -1.1D-02, -8.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383479 2 N pz 18 0.284800 2 N pz 19 -0.258899 3 H s 15 -0.244435 2 N s 6 0.180679 1 C s Vector 5 Occ=2.000000D+00 E=-3.698436D-01 MO Center= -7.0D-02, -1.7D-02, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.442739 2 N px 12 0.420222 2 N px 3 0.275567 1 C px 7 0.205280 1 C px Vector 6 Occ=2.000000D+00 E=-3.683730D-01 MO Center= -8.9D-02, -1.7D-02, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.453084 2 N py 13 0.429817 2 N py 4 0.288152 1 C py 8 0.212883 1 C py Vector 7 Occ=2.000000D+00 E=-3.030113D-01 MO Center= -3.6D-01, -2.1D-02, 8.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.837119 1 C s 5 0.351141 1 C pz 15 -0.328151 2 N s 9 0.173915 1 C pz 1 -0.166308 1 C s Vector 8 Occ=0.000000D+00 E= 1.982077D-02 MO Center= -1.7D-01, -1.7D-02, 5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.599651 1 C px 16 -0.495796 2 N px 20 0.485446 3 H s 3 0.431363 1 C px 15 -0.371226 2 N s 12 -0.295379 2 N px 9 0.182886 1 C pz 18 0.154021 2 N pz Vector 9 Occ=0.000000D+00 E= 3.345108D-02 MO Center= -2.3D-01, -1.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.693063 1 C py 17 -0.555870 2 N py 4 0.453361 1 C py 13 -0.330906 2 N py Vector 10 Occ=0.000000D+00 E= 9.240183D-02 MO Center= -5.0D-02, -1.5D-04, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.382134 3 H s 15 -0.996162 2 N s 18 0.616494 2 N pz 7 -0.274624 1 C px 14 0.240668 2 N pz 16 0.221172 2 N px 5 -0.185639 1 C pz Vector 11 Occ=0.000000D+00 E= 4.157328D-01 MO Center= -3.4D-01, -1.9D-02, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.236416 1 C s 15 -2.170466 2 N s 9 -2.072684 1 C pz 18 -1.334824 2 N pz 7 0.603217 1 C px 20 -0.519935 3 H s 16 0.302387 2 N px 14 -0.202793 2 N pz Vector 12 Occ=0.000000D+00 E= 6.745394D-01 MO Center= -1.9D-01, -3.1D-03, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.929034 3 H s 19 0.867378 3 H s 5 -0.757903 1 C pz 18 -0.453805 2 N pz 2 0.308098 1 C s 9 0.275075 1 C pz 6 0.253100 1 C s 15 -0.185380 2 N s 16 0.151111 2 N px Vector 13 Occ=0.000000D+00 E= 7.393352D-01 MO Center= -3.2D-01, -1.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.060196 1 C py 4 1.043096 1 C py Vector 14 Occ=0.000000D+00 E= 7.420123D-01 MO Center= -3.1D-01, -1.9D-02, 6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.027653 1 C px 7 -1.023575 1 C px 9 -0.242354 1 C pz 20 -0.211496 3 H s 19 0.166789 3 H s Vector 15 Occ=0.000000D+00 E= 9.805193D-01 MO Center= -2.9D-01, -1.8D-02, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.326946 1 C s 2 -0.866779 1 C s 5 -0.761375 1 C pz 19 -0.584588 3 H s 18 -0.491413 2 N pz 15 -0.359300 2 N s 14 -0.267834 2 N pz 16 0.268554 2 N px 20 0.233313 3 H s 9 0.231947 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089051D+00 MO Center= 2.4D-03, -1.6D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179740 2 N py 13 -1.042415 2 N py 8 -0.482891 1 C py Vector 17 Occ=0.000000D+00 E= 1.090184D+00 MO Center= 6.0D-02, -1.9D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.168489 2 N px 12 -1.024936 2 N px 7 -0.425450 1 C px 2 0.270954 1 C s 9 -0.222934 1 C pz center of mass -------------- x = -0.25873860 y = -0.03086926 z = -0.12813479 moments of inertia (a.u.) ------------------ 38.499185208591 -0.026349292365 9.079331753629 -0.026349292365 40.858620770745 0.155892262596 9.079331753629 0.155892262596 2.361687544801 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.069172 1.781398 1.781398 -3.493623 1 0 1 0 0.014658 0.215808 0.215808 -0.416957 1 0 0 1 -1.176539 1.007847 1.007847 -3.192233 2 2 0 0 -8.713561 -5.398987 -5.398987 2.084413 2 1 1 0 -0.004580 -0.062812 -0.062812 0.121044 2 1 0 1 0.524736 2.309451 2.309451 -4.094167 2 0 2 0 -8.576262 -4.294847 -4.294847 0.013431 2 0 1 1 0.001974 0.013126 0.013126 -0.024278 2 0 0 2 -6.859199 -15.322251 -15.322251 23.785304 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.589374 -0.034577 1.144685 -0.006441 0.000202 0.006837 2 N 0.005868 -0.029899 -1.015816 0.011571 -0.000716 0.010941 3 H 0.001546 -0.000202 -2.949630 -0.005130 0.000515 -0.017778 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.880916 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 228.3 Time prior to 1st pass: 228.3 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826343022 -1.17D+02 5.25D-04 9.74D-05 228.4 d= 0,ls=0.0,diis 2 -92.8826524846 -1.82D-05 1.33D-04 5.35D-06 228.4 d= 0,ls=0.0,diis 3 -92.8826517861 6.99D-07 1.04D-04 1.33D-05 228.5 d= 0,ls=0.0,diis 4 -92.8826530616 -1.28D-06 2.81D-05 6.79D-07 228.5 d= 0,ls=0.0,diis 5 -92.8826531465 -8.48D-08 3.26D-06 4.64D-09 228.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826531472 -6.98D-10 5.97D-07 9.52D-11 228.6 d= 0,ls=0.0,diis 7 -92.8826531472 -2.07D-11 4.20D-08 1.81D-13 228.6 Total DFT energy = -92.882653147205 One electron energy = -172.410764819168 Coulomb energy = 67.990779655355 Exchange-Corr. energy = -12.568414102634 Nuclear repulsion energy = 24.105746119242 Numeric. integr. density = 14.000001653041 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429059D+01 MO Center= -1.0D-01, -8.2D-03, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984593 2 N s Vector 2 Occ=2.000000D+00 E=-1.017102D+01 MO Center= -2.3D-01, -1.8D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.519913D-01 MO Center= -1.4D-01, -1.1D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613013 2 N s 10 -0.212558 2 N s 11 0.208909 2 N s 5 -0.192327 1 C pz 2 0.155835 1 C s Vector 4 Occ=2.000000D+00 E=-6.670191D-01 MO Center= -7.3D-02, -5.8D-03, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389002 2 N pz 18 0.283068 2 N pz 19 -0.263488 3 H s 15 -0.237292 2 N s 6 0.170469 1 C s Vector 5 Occ=2.000000D+00 E=-3.719125D-01 MO Center= -1.4D-01, -1.1D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.428848 2 N py 13 0.407559 2 N py 4 0.271743 1 C py 8 0.196192 1 C py Vector 6 Occ=2.000000D+00 E=-3.719125D-01 MO Center= -1.4D-01, -1.1D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.426317 2 N px 12 0.405154 2 N px 3 0.270140 1 C px 7 0.195034 1 C px 17 0.150475 2 N py Vector 7 Occ=2.000000D+00 E=-3.010384D-01 MO Center= -2.6D-01, -2.0D-02, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845598 1 C s 5 0.352789 1 C pz 15 -0.340048 2 N s 9 0.173174 1 C pz 1 -0.168197 1 C s 18 -0.152265 2 N pz Vector 8 Occ=0.000000D+00 E= 3.758625D-02 MO Center= -2.0D-01, -1.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.689927 1 C py 17 -0.552165 2 N py 4 0.445386 1 C py 13 -0.323818 2 N py Vector 9 Occ=0.000000D+00 E= 3.758625D-02 MO Center= -2.0D-01, -1.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.685949 1 C px 16 -0.548984 2 N px 3 0.442819 1 C px 12 -0.321952 2 N px Vector 10 Occ=0.000000D+00 E= 9.169554D-02 MO Center= 1.5D-02, 1.0D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.516903 3 H s 15 -1.084679 2 N s 18 0.648439 2 N pz 14 0.227134 2 N pz 19 0.179901 3 H s 5 -0.165500 1 C pz 6 -0.156270 1 C s Vector 11 Occ=0.000000D+00 E= 4.172993D-01 MO Center= -2.4D-01, -1.9D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.296129 1 C s 15 -2.217585 2 N s 9 -2.182024 1 C pz 18 -1.374492 2 N pz 20 -0.520128 3 H s 7 0.232673 1 C px 14 -0.191363 2 N pz Vector 12 Occ=0.000000D+00 E= 6.648714D-01 MO Center= -7.5D-02, -5.8D-03, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.952992 3 H s 19 0.894951 3 H s 5 -0.723300 1 C pz 18 -0.472603 2 N pz 2 0.324281 1 C s 6 0.290533 1 C s 15 -0.270024 2 N s 9 0.188336 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398506D-01 MO Center= -2.3D-01, -1.8D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.016581 1 C px 3 1.002113 1 C px 8 0.277185 1 C py 4 -0.273238 1 C py Vector 14 Occ=0.000000D+00 E= 7.398506D-01 MO Center= -2.3D-01, -1.8D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022076 1 C py 4 1.007525 1 C py 7 -0.274769 1 C px 3 0.270850 1 C px Vector 15 Occ=0.000000D+00 E= 9.927966D-01 MO Center= -2.4D-01, -1.9D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.472452 1 C s 2 -0.983638 1 C s 5 -0.773268 1 C pz 18 -0.585515 2 N pz 19 -0.517391 3 H s 15 -0.362329 2 N s 9 0.201409 1 C pz 14 -0.193864 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089059D+00 MO Center= -1.1D-01, -8.3D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.037857 2 N px 12 -0.913312 2 N px 17 -0.564047 2 N py 13 0.496360 2 N py 7 -0.431868 1 C px 8 0.234715 1 C py Vector 17 Occ=0.000000D+00 E= 1.089059D+00 MO Center= -1.1D-01, -8.3D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.043217 2 N py 13 -0.918028 2 N py 16 0.559993 2 N px 12 -0.492792 2 N px 8 -0.434109 1 C py 7 -0.233039 1 C px center of mass -------------- x = -0.29537710 y = -0.02281485 z = -0.16492581 moments of inertia (a.u.) ------------------ 39.569693726685 -0.033795296364 4.218840822885 -0.033795296364 40.016987785125 0.316955423626 4.218840822885 0.316955423626 0.452372253031 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.125757 2.056957 2.056957 -3.988156 1 0 1 0 0.009595 0.158904 0.158904 -0.308213 1 0 0 1 -1.179692 1.254669 1.254669 -3.689031 2 2 0 0 -8.585756 -4.994466 -4.994466 1.403176 2 1 1 0 -0.004624 -0.056265 -0.056265 0.107906 2 1 0 1 0.198026 0.826017 0.826017 -1.454008 2 0 2 0 -8.525638 -4.266969 -4.266969 0.008299 2 0 1 1 0.015198 0.061276 0.061276 -0.107354 2 0 0 2 -6.919199 -15.692266 -15.692266 24.465332 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.433558 -0.033176 1.130990 0.001299 0.000101 -0.012187 2 N -0.198329 -0.015562 -1.075046 -0.000997 -0.000082 0.009360 3 H 0.001491 -0.000227 -2.949649 -0.000302 -0.000019 0.002827 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 20 energy= -92.882653 string: sum0,sum0_old= 0.17668213548628509 0.18980622036896563 1 T 0.10000000000000002 1 @zts 6 0.022843 0.104917 -92.9075386 -92.7820853 -92.8826531 -92.7802311 -92.8450462 string: Path Energy # 6 string: 1 -92.907538610100829 string: 2 -92.904534284282136 string: 3 -92.896906922703010 string: 4 -92.884791424069235 string: 5 -92.868256672604559 string: 6 -92.847998609126677 string: 7 -92.825770292225855 string: 8 -92.804085875204194 string: 9 -92.787852796990961 string: 10 -92.780231105597011 string: 11 -92.782085338068384 string: 12 -92.791870973952086 string: 13 -92.806299955123308 string: 14 -92.822156611275304 string: 15 -92.838636695730884 string: 16 -92.852676873421871 string: 17 -92.863496843261061 string: 18 -92.872165642090948 string: 19 -92.880915564638912 string: 20 -92.882653147205446 string: iteration # 7 string: = 1.0528587607850930E-002 string: = 0.10293658075595535 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 228.8 Time prior to 1st pass: 228.8 #quartets = 3.069D+03 #integrals = 7.560D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075290979 -1.17D+02 8.30D-05 3.22D-06 229.0 d= 0,ls=0.0,diis 2 -92.9075292396 -1.42D-07 6.04D-05 1.40D-06 229.0 d= 0,ls=0.0,diis 3 -92.9075291299 1.10D-07 3.37D-05 2.44D-06 229.0 d= 0,ls=0.0,diis 4 -92.9075293889 -2.59D-07 3.12D-06 8.91D-09 229.1 d= 0,ls=0.0,diis 5 -92.9075293901 -1.11D-09 2.50D-07 3.19D-11 229.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075293901 -4.09D-12 1.99D-08 3.39D-13 229.1 d= 0,ls=0.0,diis 7 -92.9075293901 2.42D-13 1.51D-08 3.07D-14 229.2 Total DFT energy = -92.907529390057 One electron energy = -172.131368591950 Coulomb energy = 67.875617043812 Exchange-Corr. energy = -12.567858325140 Nuclear repulsion energy = 23.916080483221 Numeric. integr. density = 14.000000237577 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427735D+01 MO Center= 5.5D-09, 7.5D-10, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985345 2 N s Vector 2 Occ=2.000000D+00 E=-1.017748D+01 MO Center= -6.4D-09, -8.4D-10, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.458519D-01 MO Center= 1.5D-08, 3.2D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608543 2 N s 5 0.212162 1 C pz 14 -0.197777 2 N pz 10 -0.195266 2 N s 11 0.187774 2 N s 2 0.173284 1 C s 18 -0.162476 2 N pz 1 -0.156305 1 C s Vector 4 Occ=2.000000D+00 E=-6.034771D-01 MO Center= 1.7D-08, 1.8D-09, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397715 1 C s 5 -0.308306 1 C pz 19 0.288918 3 H s 9 -0.184300 1 C pz 15 -0.175590 2 N s Vector 5 Occ=2.000000D+00 E=-3.658929D-01 MO Center= -1.4D-07, 1.1D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565128 2 N s 14 0.416916 2 N pz 18 0.359442 2 N pz 5 -0.238774 1 C pz 20 0.154713 3 H s Vector 6 Occ=2.000000D+00 E=-3.647543D-01 MO Center= -4.8D-09, -7.9D-10, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.373120 2 N px 3 0.359661 1 C px 16 0.329018 2 N px 7 0.324278 1 C px Vector 7 Occ=2.000000D+00 E=-3.647543D-01 MO Center= 2.1D-08, -1.3D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373120 2 N py 4 0.359661 1 C py 17 0.329018 2 N py 8 0.324278 1 C py Vector 8 Occ=0.000000D+00 E= 3.124708D-02 MO Center= -1.0D-07, -1.1D-08, -2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.672680 1 C px 16 -0.639437 2 N px 12 -0.400299 2 N px 3 0.381637 1 C px Vector 9 Occ=0.000000D+00 E= 3.124708D-02 MO Center= -3.1D-10, -8.8D-09, -2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.672680 1 C py 17 -0.639437 2 N py 13 -0.400299 2 N py 4 0.381637 1 C py Vector 10 Occ=0.000000D+00 E= 1.027618D-01 MO Center= 1.4D-07, 2.0D-08, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.706672 3 H s 6 1.697400 1 C s 9 -0.527578 1 C pz 18 0.258454 2 N pz 5 -0.234718 1 C pz 15 -0.234349 2 N s 19 -0.176163 3 H s 14 0.174987 2 N pz Vector 11 Occ=0.000000D+00 E= 3.655902D-01 MO Center= 1.5D-07, 1.1D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.929053 1 C pz 15 -2.866084 2 N s 20 1.996605 3 H s 6 1.434646 1 C s 18 1.229611 2 N pz 19 -0.341362 3 H s 2 -0.177722 1 C s 5 0.164113 1 C pz Vector 12 Occ=0.000000D+00 E= 6.941380D-01 MO Center= -7.9D-09, -1.2D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.066597 1 C py 4 1.047955 1 C py Vector 13 Occ=0.000000D+00 E= 6.941380D-01 MO Center= -1.7D-07, 1.1D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.066597 1 C px 3 1.047955 1 C px Vector 14 Occ=0.000000D+00 E= 8.523131D-01 MO Center= -7.0D-08, -7.5D-09, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.414853 1 C pz 15 -1.067193 2 N s 20 0.999100 3 H s 5 -0.896074 1 C pz 19 0.624735 3 H s 6 -0.316824 1 C s 14 -0.184806 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006326D+00 MO Center= -1.1D-07, -1.3D-08, 8.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.546630 2 N pz 6 1.355095 1 C s 15 -1.346980 2 N s 19 0.882017 3 H s 9 0.820103 1 C pz 5 0.592858 1 C pz 20 -0.525529 3 H s 14 -0.477260 2 N pz 2 0.220801 1 C s 11 -0.168947 2 N s Vector 16 Occ=0.000000D+00 E= 1.137113D+00 MO Center= 6.8D-09, -8.2D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.185672 2 N py 13 -1.035711 2 N py 8 -0.460323 1 C py Vector 17 Occ=0.000000D+00 E= 1.137113D+00 MO Center= 2.7D-07, 3.4D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.185672 2 N px 12 -1.035711 2 N px 7 -0.460323 1 C px center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.11003114 moments of inertia (a.u.) ------------------ 40.567461052964 -0.000000000000 -0.000000314323 -0.000000000000 40.567461052964 -0.000000042310 -0.000000314323 -0.000000042310 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.070377 -0.545231 -0.545231 0.020085 2 2 0 0 -8.430622 -4.215311 -4.215311 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.430622 -4.215311 -4.215311 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.444664 -16.105093 -16.105093 24.765521 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.946171 0.000000 0.000000 0.013856 2 N 0.000000 0.000000 1.235469 -0.000000 -0.000000 -0.015699 3 H 0.000000 0.000000 -2.951169 -0.000000 -0.000000 0.001843 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907529 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 229.4 Time prior to 1st pass: 229.4 #quartets = 3.069D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9041236524 -1.17D+02 2.41D-03 2.49D-03 229.5 d= 0,ls=0.0,diis 2 -92.9045568388 -4.33D-04 2.63D-04 2.47D-05 229.5 d= 0,ls=0.0,diis 3 -92.9045605443 -3.71D-06 1.46D-04 1.22D-05 229.6 d= 0,ls=0.0,diis 4 -92.9045606945 -1.50D-07 7.28D-05 1.13D-05 229.6 d= 0,ls=0.0,diis 5 -92.9045619157 -1.22D-06 3.65D-06 7.33D-09 229.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9045619172 -1.45D-09 6.03D-07 1.51D-10 229.7 d= 0,ls=0.0,diis 7 -92.9045619172 -2.09D-11 2.33D-07 1.58D-11 229.7 Total DFT energy = -92.904561917176 One electron energy = -172.206485320184 Coulomb energy = 67.912914732434 Exchange-Corr. energy = -12.570627634548 Nuclear repulsion energy = 23.959636305122 Numeric. integr. density = 14.000000435098 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427773D+01 MO Center= 9.9D-02, 1.2D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985197 2 N s Vector 2 Occ=2.000000D+00 E=-1.017672D+01 MO Center= -9.0D-02, -1.6D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.464610D-01 MO Center= 2.7D-02, 1.4D-03, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595583 2 N s 5 0.207825 1 C pz 10 -0.194824 2 N s 14 -0.195366 2 N pz 11 0.189065 2 N s 2 0.173980 1 C s 1 -0.156486 1 C s 18 -0.154920 2 N pz 6 0.153834 1 C s Vector 4 Occ=2.000000D+00 E=-6.043577D-01 MO Center= -4.6D-02, -8.0D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398407 1 C s 5 -0.310089 1 C pz 19 0.290520 3 H s 15 -0.189486 2 N s 9 -0.177088 1 C pz 20 0.151569 3 H s Vector 5 Occ=2.000000D+00 E=-3.707480D-01 MO Center= 1.7D-01, 2.3D-02, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.440189 2 N s 12 0.290959 2 N px 14 0.257194 2 N pz 16 0.256029 2 N px 3 0.220462 1 C px 18 0.217894 2 N pz 7 0.212380 1 C px 5 -0.187525 1 C pz 6 -0.153970 1 C s Vector 6 Occ=2.000000D+00 E=-3.651633D-01 MO Center= 8.8D-03, -1.3D-03, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.374345 2 N py 4 0.359768 1 C py 17 0.330406 2 N py 8 0.324127 1 C py Vector 7 Occ=2.000000D+00 E=-3.606104D-01 MO Center= -8.0D-02, -1.6D-02, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.361542 2 N s 14 0.332148 2 N pz 18 0.286855 2 N pz 3 -0.284787 1 C px 7 -0.244189 1 C px 12 -0.228791 2 N px 16 -0.200842 2 N px Vector 8 Occ=0.000000D+00 E= 1.563987D-02 MO Center= -1.3D-01, -2.2D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.578347 1 C px 16 0.577544 2 N px 6 0.537083 1 C s 20 -0.518559 3 H s 12 0.380797 2 N px 3 -0.349014 1 C px 9 -0.181726 1 C pz Vector 9 Occ=0.000000D+00 E= 3.110821D-02 MO Center= -8.9D-03, -3.8D-03, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669025 1 C py 17 -0.635031 2 N py 13 -0.397548 2 N py 4 0.379788 1 C py Vector 10 Occ=0.000000D+00 E= 1.226943D-01 MO Center= 7.0D-02, 1.1D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.681788 3 H s 6 1.646068 1 C s 9 -0.513933 1 C pz 7 0.370998 1 C px 18 0.297069 2 N pz 15 -0.270993 2 N s 5 -0.238613 1 C pz 16 -0.226132 2 N px 14 0.174042 2 N pz Vector 11 Occ=0.000000D+00 E= 3.616930D-01 MO Center= 6.1D-02, 7.9D-03, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.845570 1 C pz 15 -2.818089 2 N s 20 1.886403 3 H s 6 1.445645 1 C s 18 1.182802 2 N pz 19 -0.312918 3 H s 7 0.309332 1 C px 16 0.258397 2 N px 2 -0.168730 1 C s 5 0.156129 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943820D-01 MO Center= -1.0D-01, -1.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056693 1 C py 4 1.038461 1 C py 7 0.164067 1 C px 3 -0.161237 1 C px Vector 13 Occ=0.000000D+00 E= 6.987129D-01 MO Center= -2.5D-01, -4.0D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.037020 1 C px 7 -1.034689 1 C px 20 0.239327 3 H s 9 0.236303 1 C pz 4 0.161036 1 C py 8 -0.161023 1 C py 15 -0.161054 2 N s Vector 14 Occ=0.000000D+00 E= 8.376147D-01 MO Center= -2.3D-01, -3.7D-02, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.306919 1 C pz 15 -1.017933 2 N s 20 0.890801 3 H s 5 -0.828144 1 C pz 19 0.690900 3 H s 6 -0.337409 1 C s 14 -0.208849 2 N pz Vector 15 Occ=0.000000D+00 E= 9.950908D-01 MO Center= 4.0D-02, 3.7D-03, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.494572 2 N pz 6 1.286138 1 C s 15 -1.218826 2 N s 19 0.838197 3 H s 5 0.683077 1 C pz 20 -0.629493 3 H s 9 0.553464 1 C pz 14 -0.431264 2 N pz 2 0.290510 1 C s Vector 16 Occ=0.000000D+00 E= 1.136613D+00 MO Center= 1.0D-01, 1.2D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180792 2 N py 13 -1.031131 2 N py 8 -0.459111 1 C py 16 -0.183335 2 N px 12 0.160098 2 N px Vector 17 Occ=0.000000D+00 E= 1.140994D+00 MO Center= 2.4D-01, 3.4D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.137342 2 N px 12 -0.995076 2 N px 6 0.427244 1 C s 7 -0.390979 1 C px 9 0.359693 1 C pz 2 -0.275738 1 C s 14 -0.230102 2 N pz 15 -0.205341 2 N s 18 0.182748 2 N pz 17 0.176301 2 N py center of mass -------------- x = 0.02107204 y = -0.00153062 z = 0.07378140 moments of inertia (a.u.) ------------------ 39.498810924703 -0.120325660902 -5.035582013490 -0.120325660902 40.307266625682 -0.719722500940 -5.035582013490 -0.719722500940 0.843555287950 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033157 -0.158702 -0.158702 0.284247 1 0 1 0 -0.003489 0.008624 0.008624 -0.020736 1 0 0 1 -1.054537 -0.292614 -0.292614 -0.469309 2 2 0 0 -8.447007 -4.432977 -4.432977 0.418946 2 1 1 0 -0.002238 -0.030980 -0.030980 0.059721 2 1 0 1 -0.206494 -1.372551 -1.372551 2.538608 2 0 2 0 -8.429784 -4.219295 -4.219295 0.008806 2 0 1 1 -0.028752 -0.193567 -0.193567 0.358383 2 0 0 2 -7.391871 -15.761965 -15.761965 24.132059 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.170583 -0.029649 -0.967408 -0.017172 -0.002683 0.010563 2 N 0.186836 0.022460 1.183731 0.006894 0.001102 -0.020085 3 H -0.000109 -0.000060 -2.950976 0.010277 0.001581 0.009522 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.904562 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 229.9 Time prior to 1st pass: 229.9 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8953112737 -1.17D+02 4.60D-03 8.38D-03 230.1 d= 0,ls=0.0,diis 2 -92.8969447283 -1.63D-03 4.68D-04 9.07D-05 230.1 d= 0,ls=0.0,diis 3 -92.8969637384 -1.90D-05 1.63D-04 6.83D-06 230.1 d= 0,ls=0.0,diis 4 -92.8969623450 1.39D-06 1.02D-04 2.19D-05 230.2 d= 0,ls=0.0,diis 5 -92.8969647125 -2.37D-06 9.82D-06 9.51D-08 230.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8969647267 -1.42D-08 1.03D-06 1.29D-10 230.2 d= 0,ls=0.0,diis 7 -92.8969647267 -4.49D-11 1.91D-07 1.03D-11 230.3 Total DFT energy = -92.896964726733 One electron energy = -171.848454690740 Coulomb energy = 67.725198406084 Exchange-Corr. energy = -12.555860008761 Nuclear repulsion energy = 23.782151566685 Numeric. integr. density = 14.000000104555 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428187D+01 MO Center= 1.9D-01, 2.3D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984922 2 N s Vector 2 Occ=2.000000D+00 E=-1.017909D+01 MO Center= -1.8D-01, -3.2D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.438589D-01 MO Center= 5.0D-02, 2.3D-03, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570013 2 N s 5 0.192962 1 C pz 10 -0.193530 2 N s 11 0.191392 2 N s 14 -0.186178 2 N pz 2 0.174775 1 C s 6 0.163542 1 C s 1 -0.155385 1 C s Vector 4 Occ=2.000000D+00 E=-5.999577D-01 MO Center= -9.0D-02, -1.6D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405706 1 C s 5 -0.309049 1 C pz 19 0.289351 3 H s 15 -0.230490 2 N s 9 -0.165104 1 C pz 20 0.157159 3 H s Vector 5 Occ=2.000000D+00 E=-3.762850D-01 MO Center= 2.2D-01, 2.8D-02, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.475176 2 N s 12 0.309257 2 N px 16 0.271118 2 N px 14 0.223283 2 N pz 5 -0.206003 1 C pz 6 -0.197964 1 C s 7 0.190344 1 C px 18 0.184728 2 N pz 3 0.179202 1 C px Vector 6 Occ=2.000000D+00 E=-3.634215D-01 MO Center= 1.6D-02, -2.7D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.375705 2 N py 4 0.356350 1 C py 17 0.335201 2 N py 8 0.323581 1 C py Vector 7 Occ=2.000000D+00 E=-3.551097D-01 MO Center= -6.2D-02, -1.6D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362440 2 N pz 15 0.329975 2 N s 3 -0.310452 1 C px 18 0.309918 2 N pz 7 -0.260316 1 C px 12 -0.185543 2 N px 16 -0.166569 2 N px Vector 8 Occ=0.000000D+00 E=-1.507747D-02 MO Center= -1.6D-01, -2.8D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.668791 1 C s 20 -0.610841 3 H s 16 0.514557 2 N px 7 -0.469441 1 C px 12 0.371687 2 N px 3 -0.321302 1 C px 9 -0.194799 1 C pz 19 -0.155113 3 H s Vector 9 Occ=0.000000D+00 E= 2.652029D-02 MO Center= -2.2D-02, -8.2D-03, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662118 1 C py 17 -0.626171 2 N py 13 -0.396663 2 N py 4 0.383366 1 C py Vector 10 Occ=0.000000D+00 E= 1.482889D-01 MO Center= 5.2D-02, 7.4D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.728796 3 H s 6 1.598423 1 C s 9 -0.558143 1 C pz 7 0.544735 1 C px 18 0.354330 2 N pz 15 -0.301718 2 N s 16 -0.266396 2 N px 5 -0.262169 1 C pz 3 0.186743 1 C px 14 0.174467 2 N pz Vector 11 Occ=0.000000D+00 E= 3.541221D-01 MO Center= 2.0D-02, -2.8D-04, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.652461 2 N s 9 2.582767 1 C pz 20 1.528570 3 H s 6 1.499521 1 C s 18 1.078261 2 N pz 7 0.598165 1 C px 16 0.464420 2 N px 19 -0.234996 3 H s Vector 12 Occ=0.000000D+00 E= 6.956984D-01 MO Center= -2.0D-01, -3.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057491 1 C py 4 1.038708 1 C py 7 0.164290 1 C px 3 -0.161372 1 C px Vector 13 Occ=0.000000D+00 E= 7.113531D-01 MO Center= -4.4D-01, -7.2D-02, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.035144 1 C px 7 -0.984320 1 C px 9 0.493163 1 C pz 20 0.433301 3 H s 15 -0.310202 2 N s 6 0.235517 1 C s 18 0.210594 2 N pz 16 0.195478 2 N px 4 0.160988 1 C py 8 -0.154468 1 C py Vector 14 Occ=0.000000D+00 E= 8.109477D-01 MO Center= -3.1D-01, -5.2D-02, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.900109 1 C pz 19 0.790777 3 H s 15 -0.740700 2 N s 5 -0.723519 1 C pz 20 0.561811 3 H s 6 -0.405863 1 C s 14 -0.247592 2 N pz 12 0.195112 2 N px Vector 15 Occ=0.000000D+00 E= 9.646652D-01 MO Center= 8.1D-02, 8.2D-03, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.260737 2 N pz 6 1.112495 1 C s 15 -0.923149 2 N s 20 -0.846983 3 H s 5 0.829426 1 C pz 19 0.813220 3 H s 2 0.365956 1 C s 14 -0.283634 2 N pz 16 0.253889 2 N px 7 0.192444 1 C px Vector 16 Occ=0.000000D+00 E= 1.133288D+00 MO Center= 2.0D-01, 2.4D-02, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176616 2 N py 13 -1.030521 2 N py 8 -0.452607 1 C py 16 -0.182798 2 N px 12 0.160101 2 N px Vector 17 Occ=0.000000D+00 E= 1.140480D+00 MO Center= 3.7D-01, 5.0D-02, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.034928 2 N px 12 -0.925224 2 N px 6 0.719597 1 C s 9 0.468019 1 C pz 14 -0.438933 2 N pz 2 -0.392510 1 C s 18 0.393245 2 N pz 15 -0.302539 2 N s 5 -0.241763 1 C pz 7 -0.215328 1 C px center of mass -------------- x = 0.03575493 y = -0.00397016 z = 0.02733994 moments of inertia (a.u.) ------------------ 37.427193188171 -0.470105061806 -9.617270996095 -0.470105061806 40.578343832268 -1.377085311037 -9.617270996095 -1.377085311037 3.288591929828 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.058275 -0.270276 -0.270276 0.482276 1 0 1 0 -0.005862 0.023964 0.023964 -0.053790 1 0 0 1 -1.018689 0.038822 0.038822 -1.096334 2 2 0 0 -8.544667 -5.085833 -5.085833 1.626999 2 1 1 0 -0.009143 -0.121127 -0.121127 0.233111 2 1 0 1 -0.388805 -2.605092 -2.605092 4.821379 2 0 2 0 -8.475626 -4.255098 -4.255098 0.034570 2 0 1 1 -0.054429 -0.370870 -0.370870 0.687312 2 0 0 2 -7.312554 -15.159841 -15.159841 23.007128 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.342902 -0.059643 -0.979647 -0.035402 -0.005484 -0.005284 2 N 0.362828 0.043468 1.104627 0.017235 0.002692 -0.004690 3 H -0.000107 -0.000211 -2.950843 0.018168 0.002791 0.009974 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.896965 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 230.5 Time prior to 1st pass: 230.5 #quartets = 3.070D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8815118141 -1.17D+02 6.56D-03 1.66D-02 230.8 d= 0,ls=0.0,diis 2 -92.8849219054 -3.41D-03 6.90D-04 2.00D-04 230.8 d= 0,ls=0.0,diis 3 -92.8849572723 -3.54D-05 4.07D-04 8.54D-05 230.9 d= 0,ls=0.0,diis 4 -92.8849546178 2.65D-06 2.28D-04 1.13D-04 230.9 d= 0,ls=0.0,diis 5 -92.8849670969 -1.25D-05 1.56D-05 1.03D-07 231.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8849671186 -2.17D-08 3.10D-06 5.40D-09 231.0 d= 0,ls=0.0,diis 7 -92.8849671194 -7.64D-10 8.52D-07 1.56D-10 231.0 Total DFT energy = -92.884967119386 One electron energy = -171.755504807165 Coulomb energy = 67.675199314271 Exchange-Corr. energy = -12.544978747292 Nuclear repulsion energy = 23.740317120799 Numeric. integr. density = 13.999999514365 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428418D+01 MO Center= 2.5D-01, 3.1D-02, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984765 2 N s Vector 2 Occ=2.000000D+00 E=-1.017992D+01 MO Center= -2.8D-01, -4.9D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984613 1 C s Vector 3 Occ=2.000000D+00 E=-9.476399D-01 MO Center= 4.9D-02, 3.7D-04, 7.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546595 2 N s 10 -0.192497 2 N s 11 0.193193 2 N s 2 0.175916 1 C s 5 0.175693 1 C pz 14 -0.175090 2 N pz 6 0.165306 1 C s 1 -0.155102 1 C s Vector 4 Occ=2.000000D+00 E=-5.859566D-01 MO Center= -1.3D-01, -2.4D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.417904 1 C s 5 -0.306142 1 C pz 15 -0.282604 2 N s 19 0.283682 3 H s 20 0.165878 3 H s 9 -0.158117 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822465D-01 MO Center= 2.2D-01, 2.6D-02, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466809 2 N s 12 0.336105 2 N px 16 0.294356 2 N px 6 -0.232745 1 C s 5 -0.207619 1 C pz 7 0.188298 1 C px 3 0.165442 1 C px 14 0.158320 2 N pz Vector 6 Occ=2.000000D+00 E=-3.646141D-01 MO Center= 5.0D-03, -6.3D-03, 4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378572 2 N py 4 0.352721 1 C py 17 0.340410 2 N py 8 0.318742 1 C py Vector 7 Occ=2.000000D+00 E=-3.505097D-01 MO Center= -5.6D-02, -1.7D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399998 2 N pz 15 0.339871 2 N s 18 0.340258 2 N pz 3 -0.317934 1 C px 7 -0.254782 1 C px Vector 8 Occ=0.000000D+00 E=-4.223276D-02 MO Center= -1.7D-01, -3.1D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.700060 1 C s 20 -0.610388 3 H s 16 0.468519 2 N px 7 -0.378958 1 C px 12 0.360440 2 N px 3 -0.294338 1 C px 19 -0.184077 3 H s 18 -0.161949 2 N pz 9 -0.161069 1 C pz Vector 9 Occ=0.000000D+00 E= 2.643075D-02 MO Center= -5.9D-02, -1.6D-02, -8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.663476 1 C py 17 -0.621691 2 N py 13 -0.394679 2 N py 4 0.386452 1 C py Vector 10 Occ=0.000000D+00 E= 1.640164D-01 MO Center= 2.0D-02, 2.0D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.787230 3 H s 6 -1.473708 1 C s 9 0.690621 1 C pz 7 -0.634968 1 C px 18 -0.373883 2 N pz 5 0.300543 1 C pz 16 0.277481 2 N px 15 0.249143 2 N s 3 -0.208408 1 C px 14 -0.163505 2 N pz Vector 11 Occ=0.000000D+00 E= 3.463532D-01 MO Center= -1.6D-01, -3.0D-02, -4.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.537732 2 N s 9 -2.239373 1 C pz 6 -1.721406 1 C s 18 -0.961628 2 N pz 20 -0.959378 3 H s 7 -0.883024 1 C px 16 -0.602334 2 N px Vector 12 Occ=0.000000D+00 E= 6.966648D-01 MO Center= -3.1D-01, -5.3D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056424 1 C py 4 1.038481 1 C py 7 0.165192 1 C px 3 -0.162386 1 C px Vector 13 Occ=0.000000D+00 E= 7.253586D-01 MO Center= -5.9D-01, -9.7D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.014834 1 C px 7 -0.946059 1 C px 9 0.801303 1 C pz 20 0.541397 3 H s 15 -0.411972 2 N s 16 0.264406 2 N px 6 0.240610 1 C s 18 0.224513 2 N pz 5 -0.171491 1 C pz 2 -0.161498 1 C s Vector 14 Occ=0.000000D+00 E= 8.094981D-01 MO Center= -2.6D-01, -4.4D-02, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.246391 1 C pz 19 0.904317 3 H s 5 -0.614301 1 C pz 6 -0.607176 1 C s 14 -0.261731 2 N pz 18 -0.254008 2 N pz 3 -0.223894 1 C px 15 -0.217834 2 N s 12 0.200770 2 N px Vector 15 Occ=0.000000D+00 E= 9.260081D-01 MO Center= 6.2D-02, 4.6D-03, -4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.076495 1 C s 20 -1.042601 3 H s 18 1.027732 2 N pz 5 0.913577 1 C pz 19 0.774669 3 H s 15 -0.710851 2 N s 16 0.379346 2 N px 2 0.334317 1 C s 9 -0.325600 1 C pz 7 0.208459 1 C px Vector 16 Occ=0.000000D+00 E= 1.130894D+00 MO Center= 2.6D-01, 3.2D-02, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176944 2 N py 13 -1.029828 2 N py 8 -0.454890 1 C py 16 -0.184036 2 N px 12 0.161032 2 N px Vector 17 Occ=0.000000D+00 E= 1.140713D+00 MO Center= 4.3D-01, 5.8D-02, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.987643 2 N px 12 -0.897239 2 N px 6 0.770230 1 C s 14 -0.533559 2 N pz 18 0.502292 2 N pz 9 0.497270 1 C pz 2 -0.341989 1 C s 15 -0.339379 2 N s 5 -0.276896 1 C pz 17 0.152282 2 N py center of mass -------------- x = 0.00993253 y = -0.01131030 z = -0.03285585 moments of inertia (a.u.) ------------------ 33.621799074992 -0.991604627190 -12.852538123061 -0.991604627190 40.168434202315 -1.866281993756 -12.852538123061 -1.866281993756 6.840751077217 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.063391 -0.098375 -0.098375 0.133359 1 0 1 0 -0.005758 0.073633 0.073633 -0.153025 1 0 0 1 -0.969551 0.469776 0.469776 -1.909103 2 2 0 0 -8.681424 -6.014625 -6.014625 3.347825 2 1 1 0 -0.022583 -0.258413 -0.258413 0.494243 2 1 0 1 -0.562897 -3.492088 -3.492088 6.421279 2 0 2 0 -8.519408 -4.297330 -4.297330 0.075252 2 0 1 1 -0.081003 -0.509812 -0.509812 0.938621 2 0 0 2 -7.210989 -14.140535 -14.140535 21.070080 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.537752 -0.092936 -0.969623 -0.046019 -0.007291 0.022135 2 N 0.479995 0.057853 0.979922 0.017770 0.002863 -0.019628 3 H -0.000095 -0.000374 -2.950821 0.028249 0.004428 -0.002507 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 4 energy= -92.884967 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 231.2 Time prior to 1st pass: 231.2 #quartets = 3.070D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302374 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612538 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8629888943 -1.16D+02 8.57D-03 2.72D-02 232.5 d= 0,ls=0.0,diis 2 -92.8686805004 -5.69D-03 1.00D-03 3.73D-04 232.6 d= 0,ls=0.0,diis 3 -92.8687047593 -2.43D-05 7.12D-04 5.29D-04 232.9 d= 0,ls=0.0,diis 4 -92.8687477030 -4.29D-05 2.70D-04 1.41D-04 233.0 d= 0,ls=0.0,diis 5 -92.8687636676 -1.60D-05 2.24D-05 1.69D-07 233.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8687637063 -3.87D-08 4.71D-06 1.18D-08 233.1 d= 0,ls=0.0,diis 7 -92.8687637080 -1.67D-09 1.32D-06 3.36D-10 233.1 Total DFT energy = -92.868763708006 One electron energy = -171.425772050569 Coulomb energy = 67.499788077143 Exchange-Corr. energy = -12.523934285086 Nuclear repulsion energy = 23.581154550506 Numeric. integr. density = 13.999999218989 Total iterative time = 1.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428903D+01 MO Center= 3.1D-01, 3.8D-02, 4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.018271D+01 MO Center= -3.8D-01, -6.6D-02, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984679 1 C s Vector 3 Occ=2.000000D+00 E=-9.516448D-01 MO Center= 4.7D-02, -1.5D-03, 3.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532118 2 N s 11 0.193776 2 N s 10 -0.191524 2 N s 2 0.175668 1 C s 6 0.165037 1 C s 14 -0.159343 2 N pz 1 -0.153732 1 C s 5 0.153276 1 C pz Vector 4 Occ=2.000000D+00 E=-5.672992D-01 MO Center= -1.7D-01, -3.0D-02, -9.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.432079 1 C s 15 -0.344281 2 N s 5 -0.298579 1 C pz 19 0.273732 3 H s 20 0.175485 3 H s 9 -0.155800 1 C pz Vector 5 Occ=2.000000D+00 E=-3.886148D-01 MO Center= 2.3D-01, 2.6D-02, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466851 2 N s 12 0.349539 2 N px 16 0.307184 2 N px 6 -0.265808 1 C s 5 -0.213985 1 C pz 7 0.171781 1 C px Vector 6 Occ=2.000000D+00 E=-3.653990D-01 MO Center= -5.6D-04, -8.8D-03, 2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.382346 2 N py 4 0.347351 1 C py 17 0.348394 2 N py 8 0.312984 1 C py Vector 7 Occ=2.000000D+00 E=-3.454041D-01 MO Center= -7.7D-02, -2.2D-02, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411837 2 N pz 18 0.357248 2 N pz 3 -0.331985 1 C px 15 0.319024 2 N s 7 -0.251871 1 C px 6 0.177815 1 C s Vector 8 Occ=0.000000D+00 E=-6.612101D-02 MO Center= -1.5D-01, -3.0D-02, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680935 1 C s 20 -0.588637 3 H s 16 0.426042 2 N px 12 0.340356 2 N px 7 -0.306872 1 C px 3 -0.267969 1 C px 18 -0.230341 2 N pz 19 -0.202906 3 H s 14 -0.165076 2 N pz Vector 9 Occ=0.000000D+00 E= 2.439828D-02 MO Center= -9.9D-02, -2.3D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.661561 1 C py 17 -0.612549 2 N py 4 0.391801 1 C py 13 -0.392153 2 N py Vector 10 Occ=0.000000D+00 E= 1.605199D-01 MO Center= -1.1D-02, -3.5D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.743960 3 H s 6 -1.238353 1 C s 9 0.843951 1 C pz 7 -0.617278 1 C px 18 -0.361189 2 N pz 5 0.338130 1 C pz 16 0.275261 2 N px 3 -0.214514 1 C px 14 -0.150602 2 N pz Vector 11 Occ=0.000000D+00 E= 3.417934D-01 MO Center= -3.8D-01, -6.6D-02, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.435843 2 N s 6 -1.973845 1 C s 9 -1.831149 1 C pz 7 -1.183284 1 C px 18 -0.863433 2 N pz 16 -0.701764 2 N px 20 -0.341736 3 H s 8 -0.175450 1 C py Vector 12 Occ=0.000000D+00 E= 6.980561D-01 MO Center= -4.2D-01, -7.1D-02, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.055877 1 C py 4 1.038272 1 C py 7 0.165365 1 C px 3 -0.162607 1 C px Vector 13 Occ=0.000000D+00 E= 7.351554D-01 MO Center= -6.9D-01, -1.2D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978947 1 C px 7 -0.945016 1 C px 9 0.886028 1 C pz 20 0.525637 3 H s 15 -0.309768 2 N s 5 -0.286634 1 C pz 16 0.284022 2 N px 2 -0.166230 1 C s 4 0.154861 1 C py 6 0.154276 1 C s Vector 14 Occ=0.000000D+00 E= 8.337567D-01 MO Center= -1.6D-01, -2.9D-02, -8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.946166 3 H s 6 -0.795608 1 C s 9 0.727975 1 C pz 5 -0.561706 1 C pz 18 -0.415315 2 N pz 3 -0.355331 1 C px 16 -0.336900 2 N px 14 -0.257310 2 N pz 15 0.253026 2 N s 20 -0.215178 3 H s Vector 15 Occ=0.000000D+00 E= 8.841382D-01 MO Center= 1.2D-02, -3.5D-03, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.139831 3 H s 6 -0.985137 1 C s 5 -0.919605 1 C pz 18 -0.776627 2 N pz 19 -0.774921 3 H s 9 0.555785 1 C pz 15 0.530007 2 N s 16 -0.421522 2 N px 2 -0.266441 1 C s 3 -0.219051 1 C px Vector 16 Occ=0.000000D+00 E= 1.126700D+00 MO Center= 3.2D-01, 3.9D-02, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175601 2 N py 13 -1.028901 2 N py 8 -0.454829 1 C py 16 -0.184111 2 N px 12 0.161136 2 N px Vector 17 Occ=0.000000D+00 E= 1.135189D+00 MO Center= 5.0D-01, 6.7D-02, 5.3D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.952688 2 N px 12 -0.851807 2 N px 6 0.784791 1 C s 18 0.691255 2 N pz 14 -0.640918 2 N pz 9 0.437103 1 C pz 15 -0.392661 2 N s 5 -0.245630 1 C pz 2 -0.193810 1 C s center of mass -------------- x = -0.01525664 y = -0.01816614 z = -0.09345867 moments of inertia (a.u.) ------------------ 29.179783417723 -1.658037866321 -14.998212360226 -1.658037866321 40.034870271274 -2.193004843343 -14.998212360226 -2.193004843343 11.350790758825 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.054836 0.076024 0.076024 -0.206883 1 0 1 0 -0.003693 0.120968 0.120968 -0.245630 1 0 0 1 -0.908741 0.909284 0.909284 -2.727308 2 2 0 0 -8.917630 -7.235855 -7.235855 5.554080 2 1 1 0 -0.046910 -0.439804 -0.439804 0.832697 2 1 0 1 -0.742302 -4.129853 -4.129853 7.517404 2 0 2 0 -8.593544 -4.360959 -4.360959 0.128375 2 0 1 1 -0.109508 -0.614687 -0.614687 1.119866 2 0 0 2 -7.092734 -12.997468 -12.997468 18.902203 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.721720 -0.124250 -0.939174 -0.057940 -0.009308 0.043392 2 N 0.589043 0.071461 0.836924 0.018524 0.003039 -0.025588 3 H 0.000138 -0.000359 -2.950734 0.039417 0.006269 -0.017804 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.13 | ---------------------------------------- | WALL | 0.00 | 0.15 | ---------------------------------------- string: finished bead 5 energy= -92.868764 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 233.8 Time prior to 1st pass: 233.8 #quartets = 3.071D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302373 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612528 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8402939832 -1.16D+02 1.07D-02 4.07D-02 234.0 d= 0,ls=0.0,diis 2 -92.8487727053 -8.48D-03 1.40D-03 6.24D-04 234.1 d= 0,ls=0.0,diis 3 -92.8487390213 3.37D-05 1.06D-03 1.50D-03 234.1 d= 0,ls=0.0,diis 4 -92.8488892220 -1.50D-04 2.94D-04 1.45D-04 234.2 d= 0,ls=0.0,diis 5 -92.8489061226 -1.69D-05 2.69D-05 2.24D-07 234.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8489061775 -5.50D-08 3.96D-06 1.79D-09 234.3 d= 0,ls=0.0,diis 7 -92.8489061780 -4.49D-10 5.78D-07 5.49D-11 234.3 Total DFT energy = -92.848906177997 One electron energy = -171.265258009517 Coulomb energy = 67.408944453597 Exchange-Corr. energy = -12.506737070241 Nuclear repulsion energy = 23.514144448164 Numeric. integr. density = 14.000000030310 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429304D+01 MO Center= 3.8D-01, 4.5D-02, 3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.018480D+01 MO Center= -4.6D-01, -7.9D-02, -4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984736 1 C s Vector 3 Occ=2.000000D+00 E=-9.599524D-01 MO Center= 5.6D-02, -2.2D-03, -1.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524773 2 N s 11 0.193634 2 N s 10 -0.191092 2 N s 2 0.174956 1 C s 3 0.159682 1 C px 6 0.158590 1 C s 1 -0.152499 1 C s Vector 4 Occ=2.000000D+00 E=-5.456690D-01 MO Center= -1.8D-01, -3.3D-02, -8.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.439259 1 C s 15 -0.400084 2 N s 5 -0.289344 1 C pz 19 0.260979 3 H s 20 0.189312 3 H s 9 -0.158908 1 C pz Vector 5 Occ=2.000000D+00 E=-3.954875D-01 MO Center= 2.5D-01, 2.7D-02, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468886 2 N s 12 0.357379 2 N px 16 0.312900 2 N px 6 -0.301566 1 C s 5 -0.215434 1 C pz 7 0.150031 1 C px Vector 6 Occ=2.000000D+00 E=-3.682913D-01 MO Center= 1.2D-02, -9.1D-03, -1.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.386785 2 N py 17 0.356185 2 N py 4 0.342518 1 C py 8 0.304877 1 C py Vector 7 Occ=2.000000D+00 E=-3.408023D-01 MO Center= -9.8D-02, -2.7D-02, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403347 2 N pz 18 0.363894 2 N pz 3 -0.346635 1 C px 15 0.283185 2 N s 6 0.273790 1 C s 7 -0.237236 1 C px Vector 8 Occ=0.000000D+00 E=-8.298634D-02 MO Center= -1.0D-01, -2.4D-02, -4.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.646283 1 C s 20 -0.592030 3 H s 16 0.372843 2 N px 12 0.303347 2 N px 18 -0.302159 2 N pz 7 -0.250148 1 C px 3 -0.237078 1 C px 14 -0.233147 2 N pz 19 -0.219684 3 H s Vector 9 Occ=0.000000D+00 E= 2.515694D-02 MO Center= -1.3D-01, -3.0D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.663855 1 C py 17 -0.606338 2 N py 4 0.397223 1 C py 13 -0.389395 2 N py Vector 10 Occ=0.000000D+00 E= 1.401282D-01 MO Center= -6.6D-02, -1.4D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.551850 3 H s 6 -0.951754 1 C s 9 0.922588 1 C pz 7 -0.526960 1 C px 5 0.372486 1 C pz 18 -0.357283 2 N pz 16 0.258768 2 N px 3 -0.204533 1 C px Vector 11 Occ=0.000000D+00 E= 3.451010D-01 MO Center= -5.4D-01, -9.2D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.404107 2 N s 6 2.191725 1 C s 7 1.486216 1 C px 9 1.441391 1 C pz 16 0.803604 2 N px 18 0.755756 2 N pz 8 0.221252 1 C py Vector 12 Occ=0.000000D+00 E= 6.990452D-01 MO Center= -5.0D-01, -8.5D-02, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054844 1 C py 4 1.037703 1 C py 7 0.164079 1 C px 3 -0.161412 1 C px Vector 13 Occ=0.000000D+00 E= 7.429528D-01 MO Center= -7.9D-01, -1.3D-01, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.938475 1 C px 7 -0.927814 1 C px 9 0.918142 1 C pz 20 0.570908 3 H s 5 -0.426686 1 C pz 16 0.272969 2 N px 2 -0.182078 1 C s 15 -0.181282 2 N s 8 -0.150642 1 C py Vector 14 Occ=0.000000D+00 E= 8.499310D-01 MO Center= -4.0D-02, -1.3D-02, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.103860 3 H s 6 1.037123 1 C s 5 0.905311 1 C pz 19 0.683550 3 H s 9 -0.661356 1 C pz 18 0.633790 2 N pz 16 0.521816 2 N px 15 -0.491029 2 N s 3 0.401420 1 C px 2 0.162188 1 C s Vector 15 Occ=0.000000D+00 E= 8.662352D-01 MO Center= -2.1D-02, -7.8D-03, -9.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.042994 3 H s 6 -0.799727 1 C s 15 0.538969 2 N s 16 -0.503982 2 N px 20 -0.500610 3 H s 5 -0.457754 1 C pz 18 -0.455080 2 N pz 9 0.398086 1 C pz 3 -0.351481 1 C px 7 -0.271123 1 C px Vector 16 Occ=0.000000D+00 E= 1.123061D+00 MO Center= 3.8D-01, 4.6D-02, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177451 2 N py 13 -1.028138 2 N py 8 -0.460727 1 C py 16 -0.183152 2 N px 12 0.159926 2 N px Vector 17 Occ=0.000000D+00 E= 1.129978D+00 MO Center= 4.4D-01, 5.3D-02, 6.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.179720 2 N pz 14 -0.975400 2 N pz 6 0.519229 1 C s 16 0.496761 2 N px 7 0.430554 1 C px 12 -0.401970 2 N px 15 -0.397282 2 N s 3 -0.188662 1 C px 2 0.151979 1 C s 5 -0.152650 1 C pz center of mass -------------- x = -0.01499477 y = -0.02203195 z = -0.14894411 moments of inertia (a.u.) ------------------ 23.860104581597 -2.390918130402 -15.624355143390 -2.390918130402 39.566486156988 -2.268475408432 -15.624355143390 -2.268475408432 16.418943046817 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.045846 0.078815 0.078815 -0.203477 1 0 1 0 -0.001306 0.148279 0.148279 -0.297863 1 0 0 1 -0.845805 1.315316 1.315316 -3.476436 2 2 0 0 -9.252163 -8.642876 -8.642876 8.033590 2 1 1 0 -0.085356 -0.642592 -0.642592 1.199827 2 1 0 1 -0.899455 -4.370345 -4.370345 7.841235 2 0 2 0 -8.669814 -4.427249 -4.427249 0.184685 2 0 1 1 -0.134389 -0.656695 -0.656695 1.179001 2 0 0 2 -6.913672 -11.642015 -11.642015 16.370359 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.864598 -0.149230 -0.868573 -0.053157 -0.008775 0.073568 2 N 0.711980 0.085412 0.669399 0.004901 0.001046 -0.041184 3 H 0.000256 -0.000364 -2.950794 0.048257 0.007729 -0.032383 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 6 energy= -92.848906 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 235.0 Time prior to 1st pass: 235.0 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302367 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612487 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8152733354 -1.16D+02 1.28D-02 5.42D-02 235.1 d= 0,ls=0.0,diis 2 -92.8267082576 -1.14D-02 1.81D-03 9.20D-04 235.2 d= 0,ls=0.0,diis 3 -92.8265836155 1.25D-04 1.42D-03 2.83D-03 235.3 d= 0,ls=0.0,diis 4 -92.8268799741 -2.96D-04 3.26D-04 1.57D-04 235.3 d= 0,ls=0.0,diis 5 -92.8268985547 -1.86D-05 4.10D-05 4.85D-07 235.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8268986439 -8.92D-08 1.19D-05 8.10D-08 235.6 d= 0,ls=0.0,diis 7 -92.8268986569 -1.29D-08 2.00D-06 5.27D-10 235.7 Total DFT energy = -92.826898656881 One electron energy = -170.939311733253 Coulomb energy = 67.228502883206 Exchange-Corr. energy = -12.484790592358 Nuclear repulsion energy = 23.368700785524 Numeric. integr. density = 13.999999355362 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429905D+01 MO Center= 4.3D-01, 5.1D-02, 2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984759 2 N s Vector 2 Occ=2.000000D+00 E=-1.018811D+01 MO Center= -5.2D-01, -9.1D-02, -4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984781 1 C s Vector 3 Occ=2.000000D+00 E=-9.677654D-01 MO Center= 6.3D-02, -3.3D-03, -5.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524552 2 N s 11 0.192879 2 N s 10 -0.190945 2 N s 3 0.180822 1 C px 2 0.173125 1 C s 12 -0.153535 2 N px 1 -0.150361 1 C s 6 0.150336 1 C s Vector 4 Occ=2.000000D+00 E=-5.242755D-01 MO Center= -1.7D-01, -3.3D-02, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.446686 2 N s 6 0.433426 1 C s 5 -0.276621 1 C pz 19 0.246551 3 H s 20 0.206293 3 H s 9 -0.164564 1 C pz Vector 5 Occ=2.000000D+00 E=-4.038551D-01 MO Center= 2.8D-01, 2.9D-02, 7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481546 2 N s 12 0.357254 2 N px 6 -0.339189 1 C s 16 0.306614 2 N px 5 -0.212653 1 C pz Vector 6 Occ=2.000000D+00 E=-3.708348D-01 MO Center= 2.8D-02, -8.9D-03, -2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391647 2 N py 17 0.365575 2 N py 4 0.336642 1 C py 8 0.296432 1 C py Vector 7 Occ=2.000000D+00 E=-3.355452D-01 MO Center= -1.6D-01, -3.9D-02, 5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.380882 1 C s 14 -0.370543 2 N pz 3 0.362510 1 C px 18 -0.352865 2 N pz 15 -0.222643 2 N s 7 0.218467 1 C px Vector 8 Occ=0.000000D+00 E=-9.599064D-02 MO Center= -3.8D-02, -1.5D-02, -5.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.614556 3 H s 6 0.591913 1 C s 18 -0.368655 2 N pz 16 0.306385 2 N px 14 -0.292797 2 N pz 12 0.252588 2 N px 19 -0.236252 3 H s 3 -0.201153 1 C px 7 -0.201430 1 C px Vector 9 Occ=0.000000D+00 E= 2.418858D-02 MO Center= -1.6D-01, -3.7D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662749 1 C py 17 -0.596494 2 N py 4 0.404450 1 C py 13 -0.386266 2 N py Vector 10 Occ=0.000000D+00 E= 1.078210D-01 MO Center= -1.5D-01, -2.8D-02, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.287035 3 H s 9 0.916567 1 C pz 6 -0.693736 1 C s 7 -0.418884 1 C px 5 0.403551 1 C pz 18 -0.366678 2 N pz 16 0.213570 2 N px 3 -0.183447 1 C px 14 -0.163926 2 N pz Vector 11 Occ=0.000000D+00 E= 3.537004D-01 MO Center= -6.4D-01, -1.1D-01, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.381927 2 N s 6 2.299758 1 C s 7 1.733402 1 C px 9 1.086279 1 C pz 16 0.915597 2 N px 18 0.621718 2 N pz 20 -0.421251 3 H s 8 0.258384 1 C py Vector 12 Occ=0.000000D+00 E= 7.004476D-01 MO Center= -5.7D-01, -9.8D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054322 1 C py 4 1.036846 1 C py 7 0.162741 1 C px 3 -0.160044 1 C px Vector 13 Occ=0.000000D+00 E= 7.470214D-01 MO Center= -8.2D-01, -1.4D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.018129 1 C pz 7 -0.838076 1 C px 3 0.828407 1 C px 20 0.751313 3 H s 5 -0.621870 1 C pz 16 0.229593 2 N px 2 -0.185657 1 C s 19 -0.165858 3 H s Vector 14 Occ=0.000000D+00 E= 8.262596D-01 MO Center= -1.3D-01, -2.8D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.010917 1 C s 20 -0.942661 3 H s 5 0.769203 1 C pz 3 0.660675 1 C px 19 0.612597 3 H s 16 0.607439 2 N px 9 -0.569689 1 C pz 18 0.477285 2 N pz 15 -0.448483 2 N s Vector 15 Occ=0.000000D+00 E= 8.812950D-01 MO Center= 2.6D-02, -1.0D-03, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.087488 3 H s 6 -0.713711 1 C s 15 0.708830 2 N s 20 -0.662542 3 H s 16 -0.617250 2 N px 18 -0.488850 2 N pz 5 -0.446060 1 C pz 7 -0.442986 1 C px 9 0.309255 1 C pz 3 -0.280583 1 C px Vector 16 Occ=0.000000D+00 E= 1.111710D+00 MO Center= 3.8D-01, 4.1D-02, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.227384 2 N pz 14 -1.017934 2 N pz 7 0.445354 1 C px 15 -0.244793 2 N s 9 -0.237883 1 C pz 6 0.231176 1 C s 12 0.182508 2 N px 19 -0.157448 3 H s 16 -0.153254 2 N px Vector 17 Occ=0.000000D+00 E= 1.118027D+00 MO Center= 4.4D-01, 5.2D-02, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177728 2 N py 13 -1.027103 2 N py 8 -0.464686 1 C py 16 -0.181783 2 N px 12 0.158533 2 N px center of mass -------------- x = -0.01688661 y = -0.02631942 z = -0.19424135 moments of inertia (a.u.) ------------------ 18.703768931073 -3.143566462207 -14.704321278790 -3.143566462207 39.406853182806 -2.115668736571 -14.704321278790 -2.115668736571 21.637795384299 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024825 0.102141 0.102141 -0.229107 1 0 1 0 0.002786 0.179287 0.179287 -0.355788 1 0 0 1 -0.784168 1.651826 1.651826 -4.087820 2 2 0 0 -9.676509 -10.132277 -10.132277 10.588045 2 1 1 0 -0.134492 -0.856078 -0.856078 1.577664 2 1 0 1 -0.972084 -4.183652 -4.183652 7.395220 2 0 2 0 -8.767483 -4.505251 -4.505251 0.243019 2 0 1 1 -0.147454 -0.637401 -0.637401 1.127349 2 0 0 2 -6.700005 -10.323143 -10.323143 13.946280 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.992256 -0.172037 -0.766716 -0.042922 -0.007342 0.084808 2 N 0.817715 0.096687 0.494722 -0.007270 -0.000764 -0.042333 3 H 0.000422 -0.000371 -2.950578 0.050192 0.008106 -0.042475 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- string: finished bead 7 energy= -92.826899 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 237.0 Time prior to 1st pass: 237.0 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302317 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1612214 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7908871495 -1.16D+02 1.46D-02 6.50D-02 237.4 d= 0,ls=0.0,diis 2 -92.8050483691 -1.42D-02 2.19D-03 1.23D-03 237.5 d= 0,ls=0.0,diis 3 -92.8048335982 2.15D-04 1.73D-03 4.14D-03 237.5 d= 0,ls=0.0,diis 4 -92.8052753670 -4.42D-04 3.62D-04 1.66D-04 237.6 d= 0,ls=0.0,diis 5 -92.8052951209 -1.98D-05 6.44D-05 1.31D-06 237.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8052953323 -2.11D-07 1.96D-05 2.25D-07 237.6 d= 0,ls=0.0,diis 7 -92.8052953706 -3.83D-08 1.70D-06 2.60D-10 237.7 Total DFT energy = -92.805295370623 One electron energy = -170.526388276582 Coulomb energy = 67.001938081844 Exchange-Corr. energy = -12.462174129219 Nuclear repulsion energy = 23.181328953334 Numeric. integr. density = 14.000000332651 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430581D+01 MO Center= 4.7D-01, 5.5D-02, 1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984734 2 N s Vector 2 Occ=2.000000D+00 E=-1.019177D+01 MO Center= -5.9D-01, -1.0D-01, -3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984791 1 C s Vector 3 Occ=2.000000D+00 E=-9.748487D-01 MO Center= 6.2D-02, -5.2D-03, -8.1D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529782 2 N s 3 0.195539 1 C px 10 -0.191184 2 N s 11 0.191884 2 N s 2 0.170568 1 C s 12 -0.169082 2 N px Vector 4 Occ=2.000000D+00 E=-5.035762D-01 MO Center= -1.4D-01, -3.1D-02, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.473220 2 N s 6 -0.409946 1 C s 5 0.262041 1 C pz 19 -0.231725 3 H s 20 -0.225889 3 H s 9 0.171633 1 C pz 14 0.165924 2 N pz Vector 5 Occ=2.000000D+00 E=-4.142630D-01 MO Center= 3.0D-01, 3.1D-02, -8.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.500801 2 N s 6 -0.377958 1 C s 12 0.349194 2 N px 16 0.287991 2 N px 5 -0.198976 1 C pz 20 0.153882 3 H s Vector 6 Occ=2.000000D+00 E=-3.730881D-01 MO Center= 4.0D-02, -8.9D-03, -3.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396612 2 N py 17 0.375598 2 N py 4 0.330330 1 C py 8 0.287813 1 C py Vector 7 Occ=2.000000D+00 E=-3.297395D-01 MO Center= -2.6D-01, -5.5D-02, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485429 1 C s 3 -0.376776 1 C px 18 0.318196 2 N pz 14 0.315912 2 N pz 12 0.208901 2 N px 7 -0.198244 1 C px 16 0.185123 2 N px 15 0.152916 2 N s Vector 8 Occ=0.000000D+00 E=-1.051143D-01 MO Center= 2.6D-02, -5.2D-03, -6.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.664184 3 H s 6 -0.522355 1 C s 18 0.417847 2 N pz 14 0.334880 2 N pz 19 0.254992 3 H s 16 -0.228182 2 N px 12 -0.191344 2 N px 3 0.158860 1 C px 7 0.155723 1 C px Vector 9 Occ=0.000000D+00 E= 2.247390D-02 MO Center= -2.0D-01, -4.4D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659674 1 C py 17 -0.584894 2 N py 4 0.412682 1 C py 13 -0.382759 2 N py Vector 10 Occ=0.000000D+00 E= 7.036572D-02 MO Center= -2.4D-01, -4.6D-02, -6.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.995306 3 H s 9 0.867391 1 C pz 6 -0.474566 1 C s 5 0.433125 1 C pz 18 -0.390050 2 N pz 7 -0.318373 1 C px 14 -0.194653 2 N pz 3 -0.154487 1 C px 16 0.151486 2 N px Vector 11 Occ=0.000000D+00 E= 3.649211D-01 MO Center= -7.0D-01, -1.2D-01, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.360548 2 N s 6 2.317600 1 C s 7 1.913166 1 C px 16 1.021563 2 N px 9 0.767268 1 C pz 20 -0.538482 3 H s 18 0.454212 2 N pz 8 0.285866 1 C py 12 0.172713 2 N px 17 0.152209 2 N py Vector 12 Occ=0.000000D+00 E= 7.022998D-01 MO Center= -6.4D-01, -1.1D-01, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054081 1 C py 4 1.035638 1 C py 7 0.161628 1 C px 3 -0.158800 1 C px Vector 13 Occ=0.000000D+00 E= 7.411050D-01 MO Center= -7.0D-01, -1.2D-01, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.106319 1 C pz 20 0.955523 3 H s 5 -0.780655 1 C pz 7 -0.634250 1 C px 3 0.616585 1 C px 19 -0.390645 3 H s 16 0.176421 2 N px Vector 14 Occ=0.000000D+00 E= 8.178183D-01 MO Center= -2.9D-01, -5.7D-02, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.025395 1 C s 3 0.926701 1 C px 16 0.762927 2 N px 5 0.610283 1 C pz 20 -0.567287 3 H s 15 -0.519322 2 N s 9 -0.423005 1 C pz 18 0.390244 2 N pz 19 0.330263 3 H s 7 -0.254655 1 C px Vector 15 Occ=0.000000D+00 E= 8.747721D-01 MO Center= -7.8D-02, -1.6D-02, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.145070 3 H s 20 -0.847790 3 H s 15 0.680437 2 N s 7 -0.581622 1 C px 16 -0.517888 2 N px 18 -0.442204 2 N pz 5 -0.409582 1 C pz 6 -0.393884 1 C s 9 0.329601 1 C pz 2 -0.239360 1 C s Vector 16 Occ=0.000000D+00 E= 1.096500D+00 MO Center= 4.5D-01, 5.1D-02, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.132601 2 N pz 14 -1.005238 2 N pz 9 -0.350528 1 C pz 7 0.321182 1 C px 16 -0.320681 2 N px 6 0.280463 1 C s 12 0.264560 2 N px 2 -0.162417 1 C s Vector 17 Occ=0.000000D+00 E= 1.112386D+00 MO Center= 4.8D-01, 5.6D-02, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177062 2 N py 13 -1.025932 2 N py 8 -0.467774 1 C py 16 -0.180483 2 N px 12 0.157309 2 N px center of mass -------------- x = -0.03276524 y = -0.03203510 z = -0.22062058 moments of inertia (a.u.) ------------------ 14.220950931082 -3.844382109625 -12.197874779407 -3.844382109625 39.496640434929 -1.737170415878 -12.197874779407 -1.737170415878 26.420735543440 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006543 0.225072 0.225072 -0.443602 1 0 1 0 0.008195 0.220573 0.220573 -0.432952 1 0 0 1 -0.737284 1.853253 1.853253 -4.443791 2 2 0 0 -10.148863 -11.543128 -11.543128 12.937393 2 1 1 0 -0.190955 -1.063590 -1.063590 1.936225 2 1 0 1 -0.917703 -3.556511 -3.556511 6.195320 2 0 2 0 -8.874455 -4.587280 -4.587280 0.300105 2 0 1 1 -0.142499 -0.553454 -0.553454 0.964409 2 0 0 2 -6.459564 -9.129841 -9.129841 11.800117 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.111053 -0.193407 -0.627044 -0.026054 -0.004784 0.080879 2 N 0.888881 0.103969 0.324141 -0.017422 -0.002367 -0.031158 3 H 0.000548 -0.000290 -2.950515 0.043475 0.007151 -0.049721 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 8 energy= -92.805295 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 237.9 Time prior to 1st pass: 237.9 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241825 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1289554 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7724019215 -1.16D+02 1.60D-02 7.07D-02 238.4 d= 0,ls=0.0,diis 2 -92.7886298805 -1.62D-02 2.41D-03 1.47D-03 238.4 d= 0,ls=0.0,diis 3 -92.7884022739 2.28D-04 1.90D-03 4.65D-03 238.4 d= 0,ls=0.0,diis 4 -92.7889003067 -4.98D-04 3.99D-04 1.77D-04 238.5 d= 0,ls=0.0,diis 5 -92.7889213217 -2.10D-05 8.00D-05 2.10D-06 238.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7889216703 -3.49D-07 2.39D-05 3.14D-07 238.5 d= 0,ls=0.0,diis 7 -92.7889217282 -5.79D-08 1.59D-06 3.04D-10 238.6 Total DFT energy = -92.788921728199 One electron energy = -170.005801010773 Coulomb energy = 66.721346774973 Exchange-Corr. energy = -12.440963364890 Nuclear repulsion energy = 22.936495872492 Numeric. integr. density = 14.000000950644 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431297D+01 MO Center= 4.9D-01, 5.7D-02, 8.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984684 2 N s Vector 2 Occ=2.000000D+00 E=-1.019573D+01 MO Center= -6.5D-01, -1.1D-01, -2.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984777 1 C s Vector 3 Occ=2.000000D+00 E=-9.791475D-01 MO Center= 5.2D-02, -7.7D-03, -1.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538247 2 N s 3 0.202901 1 C px 10 -0.191589 2 N s 11 0.190698 2 N s 12 -0.179134 2 N px 2 0.167384 1 C s Vector 4 Occ=2.000000D+00 E=-4.853102D-01 MO Center= -9.8D-02, -2.6D-02, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471874 2 N s 6 -0.367106 1 C s 5 0.248816 1 C pz 20 -0.245229 3 H s 19 -0.219816 3 H s 14 0.205160 2 N pz 9 0.178283 1 C pz 18 0.168332 2 N pz Vector 5 Occ=2.000000D+00 E=-4.272285D-01 MO Center= 3.1D-01, 3.1D-02, -9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.526502 2 N s 6 -0.420339 1 C s 12 0.333265 2 N px 16 0.259239 2 N px 20 0.172938 3 H s 5 -0.169889 1 C pz 2 -0.156779 1 C s Vector 6 Occ=2.000000D+00 E=-3.740155D-01 MO Center= 4.6D-02, -9.4D-03, -4.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.401087 2 N py 17 0.385960 2 N py 4 0.323660 1 C py 8 0.280494 1 C py Vector 7 Occ=2.000000D+00 E=-3.236686D-01 MO Center= -3.9D-01, -7.5D-02, -5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.572132 1 C s 3 -0.386889 1 C px 12 0.262368 2 N px 18 0.259414 2 N pz 16 0.249922 2 N px 14 0.244227 2 N pz 7 -0.182944 1 C px Vector 8 Occ=0.000000D+00 E=-1.092135D-01 MO Center= 7.7D-02, 3.8D-03, -8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.731767 3 H s 18 0.444005 2 N pz 6 -0.436482 1 C s 14 0.354201 2 N pz 19 0.274102 3 H s Vector 9 Occ=0.000000D+00 E= 1.888216D-02 MO Center= -2.4D-01, -5.2D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653289 1 C py 17 -0.571041 2 N py 4 0.421445 1 C py 13 -0.378952 2 N py Vector 10 Occ=0.000000D+00 E= 3.498572D-02 MO Center= -3.2D-01, -6.2D-02, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.810702 1 C pz 20 0.709911 3 H s 5 0.456529 1 C pz 18 -0.421696 2 N pz 6 -0.301499 1 C s 14 -0.236432 2 N pz 7 -0.226280 1 C px Vector 11 Occ=0.000000D+00 E= 3.746139D-01 MO Center= -7.3D-01, -1.2D-01, -3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.313386 2 N s 6 2.261872 1 C s 7 2.012424 1 C px 16 1.103194 2 N px 20 -0.538952 3 H s 9 0.469295 1 C pz 8 0.301592 1 C py 18 0.264084 2 N pz 12 0.200406 2 N px 17 0.165256 2 N py Vector 12 Occ=0.000000D+00 E= 7.047188D-01 MO Center= -6.9D-01, -1.2D-01, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054369 1 C py 4 1.034414 1 C py 7 0.160623 1 C px 3 -0.157581 1 C px Vector 13 Occ=0.000000D+00 E= 7.302147D-01 MO Center= -5.7D-01, -1.0D-01, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.090384 1 C pz 20 1.039237 3 H s 5 -0.810359 1 C pz 19 -0.526727 3 H s 3 0.474886 1 C px 7 -0.452804 1 C px 16 0.197061 2 N px Vector 14 Occ=0.000000D+00 E= 8.039149D-01 MO Center= -3.5D-01, -6.8D-02, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.946160 1 C px 6 0.905298 1 C s 16 0.850822 2 N px 15 -0.623739 2 N s 5 0.618354 1 C pz 9 -0.510773 1 C pz 18 0.362124 2 N pz 19 -0.157982 3 H s Vector 15 Occ=0.000000D+00 E= 8.657237D-01 MO Center= -3.2D-01, -5.4D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.104451 3 H s 20 -0.953844 3 H s 7 -0.640366 1 C px 15 0.416835 2 N s 3 0.403268 1 C px 18 -0.336960 2 N pz 9 0.321769 1 C pz 5 -0.300133 1 C pz 2 -0.257257 1 C s 12 0.154503 2 N px Vector 16 Occ=0.000000D+00 E= 1.088084D+00 MO Center= 4.2D-01, 4.7D-02, 6.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.045983 2 N pz 14 0.965541 2 N pz 2 0.498069 1 C s 6 -0.454007 1 C s 9 0.371530 1 C pz 16 0.349633 2 N px 12 -0.226589 2 N px 7 -0.188710 1 C px Vector 17 Occ=0.000000D+00 E= 1.106213D+00 MO Center= 4.9D-01, 5.7D-02, 8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174084 2 N py 13 -1.024854 2 N py 8 -0.467291 1 C py 16 -0.178876 2 N px 12 0.156141 2 N px center of mass -------------- x = -0.06223132 y = -0.03867949 z = -0.23785963 moments of inertia (a.u.) ------------------ 10.851760050065 -4.443430060463 -8.418734833787 -4.443430060463 39.941846815552 -1.174300756073 -8.418734833787 -1.174300756073 30.418978909028 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.038301 0.439925 0.439925 -0.841550 1 0 1 0 0.013399 0.268044 0.268044 -0.522688 1 0 0 1 -0.711449 1.982421 1.982421 -4.676290 2 2 0 0 -10.611946 -12.770100 -12.770100 14.928255 2 1 1 0 -0.248274 -1.251172 -1.251172 2.254071 2 1 0 1 -0.714261 -2.561171 -2.561171 4.408081 2 0 2 0 -8.977442 -4.664926 -4.664926 0.352411 2 0 1 1 -0.115149 -0.413469 -0.413469 0.711789 2 0 0 2 -6.219554 -8.197815 -8.197815 10.176076 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.220130 -0.212646 -0.466636 -0.012409 -0.002544 0.061514 2 N 0.925508 0.107638 0.153417 -0.016271 -0.002407 -0.006734 3 H 0.000670 -0.000280 -2.950394 0.028681 0.004951 -0.054780 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.788922 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 238.8 Time prior to 1st pass: 238.8 #quartets = 3.073D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 201490 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1289321 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7634327010 -1.16D+02 1.69D-02 7.28D-02 240.7 d= 0,ls=0.0,diis 2 -92.7808538344 -1.74D-02 2.44D-03 1.61D-03 240.7 d= 0,ls=0.0,diis 3 -92.7806898498 1.64D-04 1.89D-03 4.33D-03 240.7 d= 0,ls=0.0,diis 4 -92.7811496311 -4.60D-04 4.25D-04 1.87D-04 240.8 d= 0,ls=0.0,diis 5 -92.7811717189 -2.21D-05 8.46D-05 2.21D-06 240.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7811720825 -3.64D-07 2.74D-05 3.95D-07 240.8 d= 0,ls=0.0,diis 7 -92.7811721577 -7.53D-08 3.60D-06 1.48D-09 240.9 Total DFT energy = -92.781172157730 One electron energy = -169.650841945172 Coulomb energy = 66.532520886374 Exchange-Corr. energy = -12.430014758129 Nuclear repulsion energy = 22.767163659196 Numeric. integr. density = 14.000000702093 Total iterative time = 2.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431707D+01 MO Center= 4.9D-01, 5.6D-02, -1.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984650 2 N s Vector 2 Occ=2.000000D+00 E=-1.019859D+01 MO Center= -6.9D-01, -1.2D-01, -1.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984742 1 C s Vector 3 Occ=2.000000D+00 E=-9.818829D-01 MO Center= 3.8D-02, -1.1D-02, -1.3D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547218 2 N s 3 0.204689 1 C px 10 -0.192176 2 N s 11 0.189419 2 N s 12 -0.184721 2 N px 2 0.164636 1 C s Vector 4 Occ=2.000000D+00 E=-4.700460D-01 MO Center= -6.2D-02, -2.1D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.372778 2 N s 20 -0.280639 3 H s 14 0.254590 2 N pz 6 -0.252562 1 C s 5 0.250630 1 C pz 18 0.228927 2 N pz 19 -0.222127 3 H s 9 0.186986 1 C pz Vector 5 Occ=2.000000D+00 E=-4.413741D-01 MO Center= 3.1D-01, 3.1D-02, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605210 2 N s 6 -0.495613 1 C s 12 0.315161 2 N px 16 0.227029 2 N px 2 -0.175132 1 C s Vector 6 Occ=2.000000D+00 E=-3.742399D-01 MO Center= 4.3D-02, -1.1D-02, -6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.403943 2 N py 17 0.394141 2 N py 4 0.318798 1 C py 8 0.274923 1 C py Vector 7 Occ=2.000000D+00 E=-3.184592D-01 MO Center= -5.0D-01, -9.3D-02, -4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.631307 1 C s 3 -0.391139 1 C px 12 0.297946 2 N px 16 0.295631 2 N px 18 0.184510 2 N pz 7 -0.173199 1 C px 14 0.164577 2 N pz Vector 8 Occ=0.000000D+00 E=-1.065452D-01 MO Center= 8.0D-02, 5.7D-03, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811562 3 H s 18 0.433364 2 N pz 6 -0.343945 1 C s 14 0.339420 2 N pz 19 0.291225 3 H s 15 -0.194040 2 N s 9 0.157676 1 C pz Vector 9 Occ=0.000000D+00 E= 9.261936D-03 MO Center= -3.7D-01, -7.3D-02, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.756907 1 C pz 18 -0.474216 2 N pz 5 0.463210 1 C pz 20 0.414744 3 H s 14 -0.290500 2 N pz 6 -0.169407 1 C s Vector 10 Occ=0.000000D+00 E= 1.631828D-02 MO Center= -2.8D-01, -6.0D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.647791 1 C py 17 -0.560821 2 N py 4 0.428504 1 C py 13 -0.375515 2 N py Vector 11 Occ=0.000000D+00 E= 3.815606D-01 MO Center= -7.5D-01, -1.3D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.268121 2 N s 6 2.186849 1 C s 7 2.049276 1 C px 16 1.148854 2 N px 20 -0.470504 3 H s 8 0.307947 1 C py 12 0.218533 2 N px 9 0.185343 1 C pz 17 0.173081 2 N py Vector 12 Occ=0.000000D+00 E= 7.070546D-01 MO Center= -7.4D-01, -1.3D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054829 1 C py 4 1.033201 1 C py 7 0.159606 1 C px 3 -0.156329 1 C px Vector 13 Occ=0.000000D+00 E= 7.215308D-01 MO Center= -4.7D-01, -8.4D-02, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.077617 3 H s 9 1.001940 1 C pz 5 -0.767266 1 C pz 19 -0.618494 3 H s 3 0.444851 1 C px 7 -0.361704 1 C px 16 0.276703 2 N px 15 -0.187905 2 N s Vector 14 Occ=0.000000D+00 E= 7.783740D-01 MO Center= -4.5D-01, -8.3D-02, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.810945 1 C px 16 0.739186 2 N px 9 -0.690546 1 C pz 5 0.682909 1 C pz 6 0.653189 1 C s 15 -0.557121 2 N s 19 -0.385258 3 H s 18 0.290503 2 N pz 20 0.187020 3 H s Vector 15 Occ=0.000000D+00 E= 8.667132D-01 MO Center= -4.3D-01, -7.3D-02, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.957076 3 H s 20 -0.906981 3 H s 3 0.673012 1 C px 7 -0.583302 1 C px 6 0.395385 1 C s 18 -0.335025 2 N pz 9 0.281890 1 C pz 5 -0.247145 1 C pz 15 0.214651 2 N s 12 0.204389 2 N px Vector 16 Occ=0.000000D+00 E= 1.087589D+00 MO Center= 2.7D-01, 2.3D-02, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.939912 2 N pz 14 -0.871708 2 N pz 2 -0.807889 1 C s 6 0.643533 1 C s 16 -0.353675 2 N px 9 -0.345614 1 C pz 12 0.191975 2 N px 20 -0.157363 3 H s 19 0.155091 3 H s Vector 17 Occ=0.000000D+00 E= 1.101677D+00 MO Center= 4.9D-01, 5.6D-02, -1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171193 2 N py 13 -1.024395 2 N py 8 -0.466716 1 C py 16 -0.177245 2 N px 12 0.155030 2 N px center of mass -------------- x = -0.09778515 y = -0.04659542 z = -0.25244907 moments of inertia (a.u.) ------------------ 8.819769454652 -4.835730786880 -3.624530618395 -4.835730786880 40.328297629605 -0.454715073066 -3.624530618395 -0.454715073066 32.961454141210 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.050775 0.686205 0.686205 -1.321635 1 0 1 0 0.015960 0.322812 0.322812 -0.629664 1 0 0 1 -0.713159 2.079964 2.079964 -4.873088 2 2 0 0 -10.967107 -13.606209 -13.606209 16.245310 2 1 1 0 -0.294975 -1.387112 -1.387112 2.479249 2 1 0 1 -0.373059 -1.258750 -1.258750 2.144442 2 0 2 0 -9.045323 -4.718930 -4.718930 0.392536 2 0 1 1 -0.066449 -0.226645 -0.226645 0.386841 2 0 0 2 -6.000128 -7.613017 -7.613017 9.225905 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.304160 -0.228665 -0.293535 0.002585 -0.000050 0.038139 2 N 0.928925 0.106107 -0.023060 -0.012537 -0.002146 0.021484 3 H 0.000853 -0.000421 -2.950458 0.009951 0.002196 -0.059623 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 10 energy= -92.781172 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 241.2 Time prior to 1st pass: 241.2 #quartets = 3.073D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241749 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1289200 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7649821371 -1.15D+02 1.71D-02 7.19D-02 241.3 d= 0,ls=0.0,diis 2 -92.7826194106 -1.76D-02 2.32D-03 1.59D-03 241.3 d= 0,ls=0.0,diis 3 -92.7825504023 6.90D-05 1.76D-03 3.51D-03 241.3 d= 0,ls=0.0,diis 4 -92.7829154695 -3.65D-04 4.42D-04 2.08D-04 241.4 d= 0,ls=0.0,diis 5 -92.7829397959 -2.43D-05 7.59D-05 1.53D-06 241.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7829400451 -2.49D-07 2.67D-05 3.78D-07 241.4 d= 0,ls=0.0,diis 7 -92.7829401161 -7.11D-08 5.17D-06 3.17D-09 241.5 Total DFT energy = -92.782940116135 One electron energy = -169.460526568776 Coulomb energy = 66.436789583831 Exchange-Corr. energy = -12.427734669550 Nuclear repulsion energy = 22.668531538360 Numeric. integr. density = 14.000001663720 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431720D+01 MO Center= 4.8D-01, 5.3D-02, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984646 2 N s Vector 2 Occ=2.000000D+00 E=-1.020085D+01 MO Center= -7.2D-01, -1.3D-01, -6.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984701 1 C s Vector 3 Occ=2.000000D+00 E=-9.815417D-01 MO Center= 1.8D-02, -1.5D-02, -1.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556356 2 N s 3 0.201193 1 C px 10 -0.192953 2 N s 11 0.188106 2 N s 12 -0.185703 2 N px 2 0.162416 1 C s 16 -0.150233 2 N px Vector 4 Occ=2.000000D+00 E=-4.688264D-01 MO Center= 1.0D-01, 2.7D-03, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.313300 3 H s 14 0.298091 2 N pz 18 0.279701 2 N pz 19 -0.218186 3 H s 5 0.211531 1 C pz 6 0.165873 1 C s 12 -0.158541 2 N px Vector 5 Occ=2.000000D+00 E=-4.445500D-01 MO Center= 1.6D-01, 6.1D-03, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.690907 2 N s 6 -0.528346 1 C s 12 0.253727 2 N px 16 0.179876 2 N px 2 -0.162872 1 C s 10 -0.154348 2 N s Vector 6 Occ=2.000000D+00 E=-3.730355D-01 MO Center= 3.0D-02, -1.4D-02, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.404775 2 N py 17 0.400054 2 N py 4 0.316047 1 C py 8 0.271648 1 C py Vector 7 Occ=2.000000D+00 E=-3.147606D-01 MO Center= -5.7D-01, -1.1D-01, 1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662542 1 C s 3 -0.386746 1 C px 16 0.320068 2 N px 12 0.315494 2 N px 7 -0.166383 1 C px Vector 8 Occ=0.000000D+00 E=-9.909159D-02 MO Center= -8.8D-03, -6.8D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.869677 3 H s 18 0.368427 2 N pz 19 0.299425 3 H s 15 -0.284599 2 N s 14 0.278860 2 N pz 9 0.265176 1 C pz 6 -0.254245 1 C s 5 0.214543 1 C pz Vector 9 Occ=0.000000D+00 E=-2.448994D-03 MO Center= -3.4D-01, -7.0D-02, -3.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.689018 1 C pz 18 -0.549603 2 N pz 5 0.434867 1 C pz 14 -0.352050 2 N pz Vector 10 Occ=0.000000D+00 E= 1.459476D-02 MO Center= -3.1D-01, -6.6D-02, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643048 1 C py 17 -0.554779 2 N py 4 0.433507 1 C py 13 -0.372484 2 N py Vector 11 Occ=0.000000D+00 E= 3.848845D-01 MO Center= -7.5D-01, -1.3D-01, -2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.223429 2 N s 6 2.109604 1 C s 7 2.028705 1 C px 16 1.156269 2 N px 20 -0.373055 3 H s 8 0.305756 1 C py 12 0.223657 2 N px 17 0.175260 2 N py Vector 12 Occ=0.000000D+00 E= 7.092409D-01 MO Center= -7.7D-01, -1.3D-01, -5.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.055796 1 C py 4 1.032235 1 C py 7 0.158493 1 C px 3 -0.154947 1 C px Vector 13 Occ=0.000000D+00 E= 7.169927D-01 MO Center= -3.8D-01, -6.9D-02, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.100946 3 H s 9 0.859509 1 C pz 19 -0.695312 3 H s 5 -0.679450 1 C pz 3 0.490643 1 C px 7 -0.364501 1 C px 16 0.364192 2 N px 15 -0.227244 2 N s Vector 14 Occ=0.000000D+00 E= 7.548900D-01 MO Center= -6.1D-01, -1.1D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.853549 1 C pz 5 -0.765305 1 C pz 3 -0.702489 1 C px 16 -0.552123 2 N px 6 -0.430295 1 C s 15 0.398870 2 N s 19 0.378095 3 H s 7 0.214274 1 C px 18 -0.203519 2 N pz 20 -0.183994 3 H s Vector 15 Occ=0.000000D+00 E= 8.685688D-01 MO Center= -4.0D-01, -7.0D-02, -7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.877334 3 H s 19 0.861567 3 H s 3 0.758150 1 C px 7 -0.489198 1 C px 6 0.466574 1 C s 18 -0.398076 2 N pz 12 0.260749 2 N px 5 -0.254475 1 C pz 14 0.252291 2 N pz 9 0.239995 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091443D+00 MO Center= 3.2D-02, -1.3D-02, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.067322 1 C s 6 -0.816464 1 C s 18 -0.814183 2 N pz 14 0.739544 2 N pz 16 0.352493 2 N px 9 0.287012 1 C pz 19 -0.190058 3 H s 20 0.188545 3 H s 12 -0.174369 2 N px Vector 17 Occ=0.000000D+00 E= 1.099135D+00 MO Center= 4.8D-01, 5.3D-02, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.167914 2 N py 13 -1.024842 2 N py 8 -0.464658 1 C py 16 -0.175358 2 N px 12 0.153880 2 N px center of mass -------------- x = -0.13676124 y = -0.05505876 z = -0.26509696 moments of inertia (a.u.) ------------------ 8.352993910939 -4.987288691285 1.675631169986 -4.987288691285 40.677748480725 0.347809446891 1.675631169986 0.347809446891 33.831071697753 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.036494 0.942255 0.942255 -1.848016 1 0 1 0 0.014838 0.379392 0.379392 -0.743946 1 0 0 1 -0.737434 2.153111 2.153111 -5.043656 2 2 0 0 -11.136706 -13.963508 -13.963508 16.790310 2 1 1 0 -0.319221 -1.457211 -1.457211 2.595200 2 1 0 1 0.049556 0.199302 0.199302 -0.349048 2 0 2 0 -9.072371 -4.744938 -4.744938 0.417505 2 0 1 1 -0.004789 -0.014313 -0.014313 0.023837 2 0 0 2 -5.852615 -7.460145 -7.460145 9.067674 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.360093 -0.240640 -0.113526 0.009576 0.001239 0.015655 2 N 0.901680 0.100042 -0.201713 -0.001573 -0.000857 0.049012 3 H 0.000787 -0.000401 -2.950513 -0.008002 -0.000383 -0.064668 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.782940 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 241.7 Time prior to 1st pass: 241.7 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 201431 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1288936 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7756788363 -1.15D+02 1.67D-02 6.69D-02 242.1 d= 0,ls=0.0,diis 2 -92.7923977699 -1.67D-02 2.11D-03 1.43D-03 242.2 d= 0,ls=0.0,diis 3 -92.7924062239 -8.45D-06 1.59D-03 2.61D-03 242.2 d= 0,ls=0.0,diis 4 -92.7926689286 -2.63D-04 4.61D-04 2.46D-04 242.2 d= 0,ls=0.0,diis 5 -92.7926975002 -2.86D-05 6.06D-05 8.03D-07 242.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7926976640 -1.64D-07 1.91D-05 1.71D-07 242.3 d= 0,ls=0.0,diis 7 -92.7926976947 -3.06D-08 6.58D-06 6.16D-09 242.3 Total DFT energy = -92.792697694669 One electron energy = -169.295541171922 Coulomb energy = 66.360460623821 Exchange-Corr. energy = -12.428268022104 Nuclear repulsion energy = 22.570650875536 Numeric. integr. density = 14.000000517581 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431488D+01 MO Center= 4.5D-01, 4.8D-02, -2.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984668 2 N s Vector 2 Occ=2.000000D+00 E=-1.020331D+01 MO Center= -7.3D-01, -1.3D-01, 3.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984671 1 C s Vector 3 Occ=2.000000D+00 E=-9.762014D-01 MO Center= -3.3D-03, -2.0D-02, -1.9D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566559 2 N s 10 -0.194066 2 N s 3 0.191848 1 C px 11 0.187043 2 N s 12 -0.181317 2 N px 2 0.160173 1 C s 16 -0.152996 2 N px Vector 4 Occ=2.000000D+00 E=-4.871122D-01 MO Center= 1.8D-01, 1.2D-02, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.319046 1 C s 15 -0.306006 2 N s 14 0.294203 2 N pz 20 -0.279118 3 H s 18 0.263815 2 N pz 19 -0.201163 3 H s 12 -0.180354 2 N px Vector 5 Occ=2.000000D+00 E=-4.313582D-01 MO Center= 6.7D-02, -8.5D-03, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606746 2 N s 6 -0.446199 1 C s 12 0.225273 2 N px 16 0.178417 2 N px 14 0.161791 2 N pz 5 0.153540 1 C pz 18 0.151546 2 N pz Vector 6 Occ=2.000000D+00 E=-3.696796D-01 MO Center= 1.3D-02, -1.8D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.404533 2 N py 17 0.405611 2 N py 4 0.313802 1 C py 8 0.269994 1 C py Vector 7 Occ=2.000000D+00 E=-3.125363D-01 MO Center= -6.0D-01, -1.1D-01, 9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674073 1 C s 3 -0.369651 1 C px 16 0.328954 2 N px 12 0.318926 2 N px 7 -0.157094 1 C px Vector 8 Occ=0.000000D+00 E=-9.169440D-02 MO Center= -1.7D-01, -3.3D-02, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.846101 3 H s 9 0.382796 1 C pz 15 -0.359079 2 N s 5 0.309942 1 C pz 19 0.288530 3 H s 18 0.256013 2 N pz 14 0.182038 2 N pz 6 -0.178273 1 C s Vector 9 Occ=0.000000D+00 E= 2.103302D-03 MO Center= -2.3D-01, -5.4D-02, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.620225 2 N pz 9 0.590532 1 C pz 14 -0.396175 2 N pz 5 0.361790 1 C pz 20 -0.301926 3 H s 15 0.191418 2 N s 16 -0.172802 2 N px Vector 10 Occ=0.000000D+00 E= 1.204453D-02 MO Center= -3.3D-01, -7.1D-02, -4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.637767 1 C py 17 -0.549705 2 N py 4 0.437403 1 C py 13 -0.368993 2 N py Vector 11 Occ=0.000000D+00 E= 3.839858D-01 MO Center= -7.3D-01, -1.3D-01, 8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.158786 2 N s 6 2.023293 1 C s 7 1.946067 1 C px 16 1.125056 2 N px 9 -0.364280 1 C pz 18 -0.323242 2 N pz 8 0.294323 1 C py 20 -0.280757 3 H s 12 0.218427 2 N px 17 0.171693 2 N py Vector 12 Occ=0.000000D+00 E= 7.117614D-01 MO Center= -7.8D-01, -1.4D-01, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057287 1 C py 4 1.031838 1 C py 7 0.157174 1 C px 3 -0.153384 1 C px Vector 13 Occ=0.000000D+00 E= 7.184894D-01 MO Center= -3.4D-01, -6.3D-02, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.074776 3 H s 19 -0.739973 3 H s 9 0.688227 1 C pz 3 0.589919 1 C px 5 -0.563210 1 C pz 7 -0.454843 1 C px 16 0.414357 2 N px 15 -0.213549 2 N s Vector 14 Occ=0.000000D+00 E= 7.390802D-01 MO Center= -7.4D-01, -1.3D-01, -3.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967854 1 C pz 5 -0.849398 1 C pz 3 -0.614047 1 C px 16 -0.340347 2 N px 7 0.327300 1 C px 19 0.263812 3 H s 6 -0.245906 1 C s 15 0.216615 2 N s Vector 15 Occ=0.000000D+00 E= 8.658619D-01 MO Center= -3.2D-01, -5.9D-02, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.895484 3 H s 19 0.832382 3 H s 3 0.751399 1 C px 18 -0.455846 2 N pz 6 0.438712 1 C s 7 -0.404304 1 C px 12 0.318333 2 N px 5 -0.279739 1 C pz 14 0.264250 2 N pz 16 0.217717 2 N px Vector 16 Occ=0.000000D+00 E= 1.095753D+00 MO Center= -2.2D-01, -5.3D-02, -1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.268360 1 C s 6 -1.012191 1 C s 18 -0.678360 2 N pz 14 0.595440 2 N pz 16 0.281782 2 N px 9 0.224863 1 C pz 20 0.213419 3 H s 19 -0.211276 3 H s Vector 17 Occ=0.000000D+00 E= 1.097420D+00 MO Center= 4.5D-01, 4.8D-02, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162783 2 N py 13 -1.026093 2 N py 8 -0.458517 1 C py 16 -0.172861 2 N px 12 0.152554 2 N px center of mass -------------- x = -0.17676732 y = -0.06358415 z = -0.27261906 moments of inertia (a.u.) ------------------ 9.549079860403 -4.918402924292 6.972796118659 -4.918402924292 41.241153576207 1.157352668519 6.972796118659 1.157352668519 33.186269209344 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.005800 1.197032 1.197032 -2.388265 1 0 1 0 0.011510 0.435308 0.435308 -0.859106 1 0 0 1 -0.775293 2.184879 2.184879 -5.145051 2 2 0 0 -11.100455 -13.870466 -13.870466 16.640478 2 1 1 0 -0.316019 -1.463449 -1.463449 2.610879 2 1 0 1 0.481110 1.658627 1.658627 -2.836145 2 0 2 0 -9.069181 -4.748660 -4.748660 0.428138 2 0 1 1 0.059439 0.201631 0.201631 -0.343824 2 0 0 2 -5.818928 -7.771287 -7.771287 9.723646 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.389578 -0.248622 0.072137 -0.001126 -0.000179 0.000861 2 N 0.849782 0.090443 -0.375316 0.023387 0.002540 0.068343 3 H 0.000728 -0.000474 -2.950659 -0.022261 -0.002361 -0.069204 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.792698 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 242.5 Time prior to 1st pass: 242.5 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241668 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610917 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7922954299 -1.15D+02 1.58D-02 5.81D-02 242.6 d= 0,ls=0.0,diis 2 -92.8071146298 -1.48D-02 1.80D-03 1.15D-03 242.7 d= 0,ls=0.0,diis 3 -92.8072036140 -8.90D-05 1.36D-03 1.48D-03 242.7 d= 0,ls=0.0,diis 4 -92.8073336593 -1.30D-04 4.98D-04 3.47D-04 242.7 d= 0,ls=0.0,diis 5 -92.8073731157 -3.95D-05 5.25D-05 6.02D-07 242.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8073732695 -1.54D-07 1.20D-05 4.90D-08 242.8 d= 0,ls=0.0,diis 7 -92.8073732775 -7.95D-09 6.10D-06 6.05D-09 242.9 Total DFT energy = -92.807373277452 One electron energy = -169.094627952535 Coulomb energy = 66.268923391363 Exchange-Corr. energy = -12.429284684476 Nuclear repulsion energy = 22.447615968196 Numeric. integr. density = 14.000001743668 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431190D+01 MO Center= 4.1D-01, 4.1D-02, -2.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984695 2 N s Vector 2 Occ=2.000000D+00 E=-1.020565D+01 MO Center= -7.3D-01, -1.3D-01, 1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984656 1 C s Vector 3 Occ=2.000000D+00 E=-9.662503D-01 MO Center= -2.3D-02, -2.4D-02, -2.2D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.577983 2 N s 10 -0.195720 2 N s 11 0.186774 2 N s 3 0.176942 1 C px 12 -0.171671 2 N px 2 0.157531 1 C s 16 -0.151081 2 N px Vector 4 Occ=2.000000D+00 E=-5.105381D-01 MO Center= 1.7D-01, 1.0D-02, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.348045 1 C s 15 -0.334179 2 N s 14 0.306325 2 N pz 18 0.258988 2 N pz 20 -0.255114 3 H s 19 -0.205999 3 H s 12 -0.158274 2 N px 2 0.150487 1 C s Vector 5 Occ=2.000000D+00 E=-4.167354D-01 MO Center= 2.9D-02, -1.6D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.551906 2 N s 6 -0.410051 1 C s 12 0.237115 2 N px 16 0.207169 2 N px 14 0.180168 2 N pz 18 0.172818 2 N pz 5 0.151232 1 C pz Vector 6 Occ=2.000000D+00 E=-3.645646D-01 MO Center= -3.1D-03, -2.2D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.412530 2 N py 13 0.404680 2 N py 4 0.310434 1 C py 8 0.268249 1 C py Vector 7 Occ=2.000000D+00 E=-3.112880D-01 MO Center= -6.1D-01, -1.2D-01, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.677949 1 C s 3 -0.336305 1 C px 16 0.329565 2 N px 12 0.313073 2 N px 5 0.207182 1 C pz Vector 8 Occ=0.000000D+00 E=-8.653731D-02 MO Center= -3.1D-01, -5.8D-02, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.745484 3 H s 9 0.448924 1 C pz 15 -0.398391 2 N s 5 0.355723 1 C pz 19 0.262324 3 H s 3 0.180449 1 C px 7 0.178137 1 C px 18 0.154688 2 N pz Vector 9 Occ=0.000000D+00 E= 8.200318D-03 MO Center= -3.5D-01, -7.5D-02, -1.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.632412 1 C py 17 -0.543147 2 N py 4 0.441078 1 C py 13 -0.364219 2 N py Vector 10 Occ=0.000000D+00 E= 2.071812D-02 MO Center= -1.5D-01, -3.8D-02, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.653706 2 N pz 20 0.629958 3 H s 9 -0.489983 1 C pz 14 0.400709 2 N pz 15 -0.365578 2 N s 5 -0.277423 1 C pz 16 0.247789 2 N px Vector 11 Occ=0.000000D+00 E= 3.803999D-01 MO Center= -6.8D-01, -1.3D-01, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.068111 2 N s 6 1.932092 1 C s 7 1.812207 1 C px 16 1.058037 2 N px 9 -0.619332 1 C pz 18 -0.507713 2 N pz 8 0.274940 1 C py 20 -0.225635 3 H s 12 0.206095 2 N px 14 -0.165848 2 N pz Vector 12 Occ=0.000000D+00 E= 7.150581D-01 MO Center= -7.8D-01, -1.4D-01, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058786 1 C py 4 1.032168 1 C py 7 0.155286 1 C px 3 -0.151380 1 C px Vector 13 Occ=0.000000D+00 E= 7.271885D-01 MO Center= -4.5D-01, -8.0D-02, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.871739 1 C px 20 0.828796 3 H s 19 -0.709056 3 H s 7 -0.702332 1 C px 16 0.435082 2 N px 14 -0.167598 2 N pz 15 -0.161579 2 N s Vector 14 Occ=0.000000D+00 E= 7.314047D-01 MO Center= -7.2D-01, -1.3D-01, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.150587 1 C pz 5 -1.023274 1 C pz 20 0.477801 3 H s 19 -0.179275 3 H s 3 -0.174467 1 C px Vector 15 Occ=0.000000D+00 E= 8.570507D-01 MO Center= -2.3D-01, -4.5D-02, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.959453 3 H s 19 -0.866949 3 H s 3 -0.685330 1 C px 18 0.464011 2 N pz 12 -0.366021 2 N px 6 -0.344178 1 C s 7 0.342153 1 C px 5 0.285772 1 C pz 14 -0.246730 2 N pz 16 -0.152792 2 N px Vector 16 Occ=0.000000D+00 E= 1.095483D+00 MO Center= 4.1D-01, 4.1D-02, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155808 2 N py 13 -1.027823 2 N py 8 -0.448515 1 C py 16 -0.169530 2 N px 12 0.150755 2 N px Vector 17 Occ=0.000000D+00 E= 1.100491D+00 MO Center= -4.3D-01, -8.7D-02, -5.6D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.412484 1 C s 6 -1.237654 1 C s 18 -0.517792 2 N pz 14 0.442075 2 N pz 20 0.256498 3 H s 19 -0.244752 3 H s 9 0.197158 1 C pz 15 0.155435 2 N s center of mass -------------- x = -0.21334904 y = -0.07152247 z = -0.27050990 moments of inertia (a.u.) ------------------ 12.383299783725 -4.640502686584 11.838992442224 -4.640502686584 42.121872105990 1.908860707376 11.838992442224 1.908860707376 31.156182901855 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.025960 1.428147 1.428147 -2.882254 1 0 1 0 0.008354 0.487342 0.487342 -0.966331 1 0 0 1 -0.822559 2.146863 2.146863 -5.116285 2 2 0 0 -10.880109 -13.358802 -13.358802 15.837495 2 1 1 0 -0.287112 -1.406677 -1.406677 2.526241 2 1 0 1 0.856529 2.998438 2.998438 -5.140347 2 0 2 0 -9.045206 -4.734343 -4.734343 0.423480 2 0 1 1 0.116287 0.404282 0.404282 -0.692277 2 0 0 2 -5.906794 -8.525400 -8.525400 11.144005 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.389639 -0.251958 0.265170 -0.025945 -0.003812 0.000425 2 N 0.779278 0.077994 -0.536673 0.057397 0.007361 0.071549 3 H 0.000637 -0.000541 -2.950591 -0.031452 -0.003549 -0.071974 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.807373 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 243.0 Time prior to 1st pass: 243.0 #quartets = 3.037D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 172597 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1288541 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8112272612 -1.15D+02 1.43D-02 4.78D-02 243.2 d= 0,ls=0.0,diis 2 -92.8235268325 -1.23D-02 1.45D-03 8.75D-04 243.3 d= 0,ls=0.0,diis 3 -92.8236753170 -1.48D-04 1.09D-03 4.77D-04 243.3 d= 0,ls=0.0,diis 4 -92.8236807189 -5.40D-06 5.40D-04 4.92D-04 243.3 d= 0,ls=0.0,diis 5 -92.8237359168 -5.52D-05 6.02D-05 1.36D-06 243.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8237361555 -2.39D-07 1.87D-05 1.75D-07 243.4 d= 0,ls=0.0,diis 7 -92.8237361856 -3.02D-08 4.14D-06 2.34D-09 243.4 Total DFT energy = -92.823736185627 One electron energy = -169.007173636071 Coulomb energy = 66.235570601109 Exchange-Corr. energy = -12.434735955110 Nuclear repulsion energy = 22.382602804446 Numeric. integr. density = 13.999999787805 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430858D+01 MO Center= 3.7D-01, 3.4D-02, -3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984708 2 N s Vector 2 Occ=2.000000D+00 E=-1.020637D+01 MO Center= -7.1D-01, -1.3D-01, 2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.554583D-01 MO Center= -4.0D-02, -2.6D-02, -2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589061 2 N s 10 -0.198017 2 N s 11 0.187975 2 N s 3 0.158548 1 C px 12 -0.158474 2 N px 2 0.154919 1 C s Vector 4 Occ=2.000000D+00 E=-5.367920D-01 MO Center= 1.5D-01, 7.2D-03, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.341461 1 C s 15 -0.324842 2 N s 14 0.322303 2 N pz 18 0.258811 2 N pz 20 -0.231006 3 H s 19 -0.216832 3 H s 2 0.154343 1 C s Vector 5 Occ=2.000000D+00 E=-4.030073D-01 MO Center= -1.9D-03, -2.1D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.506129 2 N s 6 -0.390240 1 C s 12 0.259048 2 N px 16 0.242974 2 N px 14 0.181851 2 N pz 18 0.175900 2 N pz 3 0.152505 1 C px Vector 6 Occ=2.000000D+00 E=-3.597111D-01 MO Center= -1.4D-02, -2.4D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.420682 2 N py 13 0.406238 2 N py 4 0.305815 1 C py 8 0.264163 1 C py Vector 7 Occ=2.000000D+00 E=-3.106330D-01 MO Center= -5.9D-01, -1.1D-01, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685342 1 C s 16 0.324417 2 N px 12 0.300557 2 N px 3 -0.287002 1 C px 5 0.266717 1 C pz 9 0.161726 1 C pz Vector 8 Occ=0.000000D+00 E=-8.095000D-02 MO Center= -3.6D-01, -6.9D-02, -4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.642726 3 H s 9 0.452983 1 C pz 15 -0.418683 2 N s 5 0.345518 1 C pz 3 0.255336 1 C px 7 0.255680 1 C px 19 0.236664 3 H s 16 -0.156135 2 N px Vector 9 Occ=0.000000D+00 E= 5.278822D-03 MO Center= -3.6D-01, -7.7D-02, 4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.630369 1 C py 17 -0.536700 2 N py 4 0.444527 1 C py 13 -0.358093 2 N py Vector 10 Occ=0.000000D+00 E= 4.647128D-02 MO Center= -1.2D-01, -3.0D-02, -7.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.875112 3 H s 18 0.656275 2 N pz 15 -0.542108 2 N s 9 -0.424187 1 C pz 14 0.377800 2 N pz 16 0.304646 2 N px 5 -0.220247 1 C pz 12 0.156581 2 N px Vector 11 Occ=0.000000D+00 E= 3.790039D-01 MO Center= -6.4D-01, -1.2D-01, 2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.982788 2 N s 6 1.871462 1 C s 7 1.662470 1 C px 16 0.964623 2 N px 9 -0.861369 1 C pz 18 -0.687386 2 N pz 8 0.252946 1 C py 20 -0.230884 3 H s 14 -0.208520 2 N pz 12 0.185394 2 N px Vector 12 Occ=0.000000D+00 E= 7.190560D-01 MO Center= -7.6D-01, -1.4D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059740 1 C py 4 1.032972 1 C py 7 0.152757 1 C px Vector 13 Occ=0.000000D+00 E= 7.257928D-01 MO Center= -7.5D-01, -1.4D-01, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.846085 1 C pz 5 0.794922 1 C pz 3 0.664539 1 C px 7 -0.601222 1 C px 19 -0.253881 3 H s Vector 14 Occ=0.000000D+00 E= 7.464346D-01 MO Center= -4.9D-01, -9.2D-02, -1.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.721470 3 H s 9 0.712755 1 C pz 3 0.685109 1 C px 5 -0.682594 1 C pz 19 -0.561296 3 H s 7 -0.546251 1 C px 16 0.356676 2 N px Vector 15 Occ=0.000000D+00 E= 8.464434D-01 MO Center= -1.3D-01, -2.7D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.060014 3 H s 19 -0.962131 3 H s 3 -0.567631 1 C px 18 0.406191 2 N pz 12 -0.384753 2 N px 7 0.283275 1 C px 6 -0.230806 1 C s 5 0.228329 1 C pz 14 -0.219977 2 N pz 2 -0.168772 1 C s Vector 16 Occ=0.000000D+00 E= 1.093453D+00 MO Center= 3.7D-01, 3.4D-02, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.149770 2 N py 13 -1.029689 2 N py 8 -0.439436 1 C py 16 -0.165753 2 N px Vector 17 Occ=0.000000D+00 E= 1.106814D+00 MO Center= -5.6D-01, -1.1D-01, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.497777 1 C s 6 -1.447449 1 C s 18 -0.321744 2 N pz 20 0.315767 3 H s 19 -0.289083 3 H s 14 0.270834 2 N pz 15 0.244406 2 N s 9 0.217489 1 C pz center of mass -------------- x = -0.24004067 y = -0.07671523 z = -0.25619196 moments of inertia (a.u.) ------------------ 16.660186490113 -4.129778952960 15.734557705284 -4.129778952960 42.989995600699 2.515595171303 15.734557705284 2.515595171303 27.598101635840 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.047701 1.597442 1.597442 -3.242586 1 0 1 0 0.006738 0.521555 0.521555 -1.036372 1 0 0 1 -0.880594 2.021074 2.021074 -4.922743 2 2 0 0 -10.516689 -12.388054 -12.388054 14.259420 2 1 1 0 -0.239406 -1.276464 -1.276464 2.313521 2 1 0 1 1.117263 4.077133 4.077133 -7.037003 2 0 2 0 -8.997626 -4.697088 -4.697088 0.396550 2 0 1 1 0.157122 0.574414 0.574414 -0.991706 2 0 0 2 -6.079081 -9.648509 -9.648509 13.217937 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.348152 -0.247556 0.463138 -0.048886 -0.007246 0.012877 2 N 0.692236 0.064195 -0.678698 0.083594 0.011148 0.058429 3 H 0.000672 -0.000404 -2.950684 -0.034709 -0.003902 -0.071307 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.823736 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 243.6 Time prior to 1st pass: 243.6 #quartets = 3.035D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241590 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 920245 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8303631320 -1.15D+02 1.26D-02 3.90D-02 244.4 d= 0,ls=0.0,diis 2 -92.8400161402 -9.65D-03 1.21D-03 6.58D-04 244.4 d= 0,ls=0.0,diis 3 -92.8401550944 -1.39D-04 7.74D-04 1.26D-04 244.4 d= 0,ls=0.0,diis 4 -92.8401419098 1.32D-05 4.17D-04 2.91D-04 244.5 d= 0,ls=0.0,diis 5 -92.8401746841 -3.28D-05 4.77D-05 1.13D-06 244.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8401748627 -1.79D-07 1.45D-05 1.07D-07 244.5 d= 0,ls=0.0,diis 7 -92.8401748804 -1.77D-08 3.25D-06 1.53D-09 244.6 Total DFT energy = -92.840174880410 One electron energy = -169.496345300041 Coulomb energy = 66.495579025163 Exchange-Corr. energy = -12.455937634083 Nuclear repulsion energy = 22.616529028552 Numeric. integr. density = 13.999999947114 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430401D+01 MO Center= 3.2D-01, 2.8D-02, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984707 2 N s Vector 2 Occ=2.000000D+00 E=-1.020060D+01 MO Center= -6.5D-01, -1.2D-01, 3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984615 1 C s Vector 3 Occ=2.000000D+00 E=-9.517643D-01 MO Center= -4.9D-02, -2.7D-02, -2.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596834 2 N s 10 -0.200796 2 N s 11 0.191088 2 N s 2 0.154437 1 C s Vector 4 Occ=2.000000D+00 E=-5.636671D-01 MO Center= 1.4D-01, 6.5D-03, -7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.341066 2 N pz 6 0.307362 1 C s 15 -0.303411 2 N s 18 0.263833 2 N pz 19 -0.229516 3 H s 20 -0.208965 3 H s 2 0.151354 1 C s Vector 5 Occ=2.000000D+00 E=-3.916438D-01 MO Center= 2.9D-03, -2.0D-02, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458648 2 N s 6 -0.358734 1 C s 12 0.294621 2 N px 16 0.289826 2 N px 3 0.179147 1 C px 14 0.167544 2 N pz 18 0.163097 2 N pz Vector 6 Occ=2.000000D+00 E=-3.594956D-01 MO Center= -1.2D-02, -2.3D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.427871 2 N py 13 0.410028 2 N py 4 0.301209 1 C py 8 0.253963 1 C py Vector 7 Occ=2.000000D+00 E=-3.095097D-01 MO Center= -5.8D-01, -1.1D-01, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.716294 1 C s 5 0.311480 1 C pz 16 0.303641 2 N px 12 0.274686 2 N px 3 -0.231207 1 C px 9 0.177925 1 C pz Vector 8 Occ=0.000000D+00 E=-7.059711D-02 MO Center= -3.2D-01, -6.4D-02, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.599257 3 H s 15 -0.443113 2 N s 9 0.414037 1 C pz 7 0.323541 1 C px 3 0.318226 1 C px 5 0.293762 1 C pz 19 0.222423 3 H s 16 -0.213268 2 N px 12 -0.156672 2 N px Vector 9 Occ=0.000000D+00 E= 9.862476D-03 MO Center= -3.5D-01, -7.5D-02, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.640171 1 C py 17 -0.537959 2 N py 4 0.446410 1 C py 13 -0.351198 2 N py Vector 10 Occ=0.000000D+00 E= 7.125533D-02 MO Center= -1.3D-01, -2.8D-02, -9.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.032558 3 H s 15 -0.683927 2 N s 18 0.642096 2 N pz 9 -0.403435 1 C pz 16 0.348937 2 N px 14 0.345943 2 N pz 5 -0.200647 1 C pz 12 0.175638 2 N px Vector 11 Occ=0.000000D+00 E= 3.888668D-01 MO Center= -6.0D-01, -1.1D-01, 3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.995580 2 N s 6 1.922058 1 C s 7 1.549283 1 C px 9 -1.132074 1 C pz 18 -0.863265 2 N pz 16 0.857368 2 N px 20 -0.291645 3 H s 8 0.236650 1 C py 14 -0.233718 2 N pz Vector 12 Occ=0.000000D+00 E= 7.238582D-01 MO Center= -6.9D-01, -1.3D-01, 3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059346 1 C py 4 1.033632 1 C py 7 0.150307 1 C px Vector 13 Occ=0.000000D+00 E= 7.247946D-01 MO Center= -6.9D-01, -1.3D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.852045 1 C pz 5 0.847116 1 C pz 3 0.600277 1 C px 7 -0.600954 1 C px 19 -0.224365 3 H s 18 0.157306 2 N pz Vector 14 Occ=0.000000D+00 E= 7.743437D-01 MO Center= -5.0D-01, -9.7D-02, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.834678 1 C px 5 -0.671886 1 C pz 7 -0.566194 1 C px 9 0.528565 1 C pz 16 0.433071 2 N px 19 -0.380915 3 H s 20 0.381286 3 H s 6 0.306063 1 C s 18 -0.294979 2 N pz 14 -0.151567 2 N pz Vector 15 Occ=0.000000D+00 E= 8.409135D-01 MO Center= -4.2D-02, -1.1D-02, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.146548 3 H s 19 1.075797 3 H s 3 0.408849 1 C px 12 0.357336 2 N px 18 -0.319148 2 N pz 2 0.223471 1 C s 14 0.212273 2 N pz 9 -0.206871 1 C pz 7 -0.201465 1 C px 6 0.159194 1 C s Vector 16 Occ=0.000000D+00 E= 1.092615D+00 MO Center= 3.2D-01, 2.8D-02, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151688 2 N py 13 -1.031248 2 N py 8 -0.443177 1 C py 16 -0.163470 2 N px Vector 17 Occ=0.000000D+00 E= 1.113161D+00 MO Center= 2.3D-01, 1.3D-02, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.094784 2 N px 2 0.957744 1 C s 12 -0.784726 2 N px 18 -0.435694 2 N pz 9 -0.315899 1 C pz 14 0.237033 2 N pz 6 -0.223982 1 C s 15 -0.190511 2 N s 17 0.161844 2 N py 20 -0.158069 3 H s center of mass -------------- x = -0.23632619 y = -0.07453568 z = -0.22655133 moments of inertia (a.u.) ------------------ 21.665794016589 -3.331539472131 17.666040027992 -3.331539472131 42.781670109784 2.820478199265 17.666040027992 2.820478199265 22.145075474992 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.048774 1.571751 1.571751 -3.192276 1 0 1 0 0.007269 0.507133 0.507133 -1.006997 1 0 0 1 -0.957808 1.782262 1.782262 -4.522332 2 2 0 0 -10.072882 -10.820926 -10.820926 11.568970 2 1 1 0 -0.185494 -1.044555 -1.044555 1.903617 2 1 0 1 1.230277 4.670238 4.670238 -8.110199 2 0 2 0 -8.908378 -4.620352 -4.620352 0.332326 2 0 1 1 0.178323 0.679810 0.679810 -1.181298 2 0 0 2 -6.260877 -10.924136 -10.924136 15.587395 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.229411 -0.228519 0.653967 -0.046738 -0.006920 0.019347 2 N 0.597646 0.052098 -0.785046 0.080018 0.010647 0.047930 3 H 0.000670 -0.000563 -2.950809 -0.033280 -0.003727 -0.067277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.840175 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 244.8 Time prior to 1st pass: 244.8 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241540 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1288044 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8468699473 -1.16D+02 1.06D-02 2.92D-02 245.3 d= 0,ls=0.0,diis 2 -92.8538034457 -6.93D-03 1.02D-03 4.66D-04 245.3 d= 0,ls=0.0,diis 3 -92.8539076562 -1.04D-04 4.31D-04 2.30D-05 245.3 d= 0,ls=0.0,diis 4 -92.8539125866 -4.93D-06 1.45D-04 1.14D-05 245.4 d= 0,ls=0.0,diis 5 -92.8539133885 -8.02D-07 5.79D-05 6.09D-06 245.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8539140596 -6.71D-07 1.04D-05 6.18D-08 245.4 d= 0,ls=0.0,diis 7 -92.8539140688 -9.27D-09 2.30D-06 8.19D-10 245.5 Total DFT energy = -92.853914068841 One electron energy = -170.037016622027 Coulomb energy = 66.778900390652 Exchange-Corr. energy = -12.477471246674 Nuclear repulsion energy = 22.881673409208 Numeric. integr. density = 13.999999389375 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430042D+01 MO Center= 2.7D-01, 2.2D-02, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.019396D+01 MO Center= -5.6D-01, -1.1D-01, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984589 1 C s Vector 3 Occ=2.000000D+00 E=-9.490630D-01 MO Center= -4.6D-02, -2.5D-02, -2.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601720 2 N s 10 -0.203534 2 N s 11 0.195099 2 N s 2 0.154632 1 C s Vector 4 Occ=2.000000D+00 E=-5.885057D-01 MO Center= 1.3D-01, 6.0D-03, -7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.356215 2 N pz 15 -0.285310 2 N s 6 0.272343 1 C s 18 0.269271 2 N pz 19 -0.239364 3 H s 20 -0.188413 3 H s Vector 5 Occ=2.000000D+00 E=-3.828152D-01 MO Center= 2.1D-02, -1.6D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.400407 2 N s 16 0.335982 2 N px 12 0.330928 2 N px 6 -0.314034 1 C s 3 0.204003 1 C px 7 0.169391 1 C px Vector 6 Occ=2.000000D+00 E=-3.604669D-01 MO Center= -8.3D-04, -2.0D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.434608 2 N py 13 0.414425 2 N py 4 0.296661 1 C py 8 0.242878 1 C py Vector 7 Occ=2.000000D+00 E=-3.083182D-01 MO Center= -5.3D-01, -1.0D-01, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.750108 1 C s 5 0.339709 1 C pz 16 0.270785 2 N px 12 0.240515 2 N px 9 0.183759 1 C pz 3 -0.175093 1 C px 15 -0.164827 2 N s Vector 8 Occ=0.000000D+00 E=-5.616671D-02 MO Center= -2.6D-01, -5.4D-02, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.586097 3 H s 15 -0.462834 2 N s 7 0.383382 1 C px 3 0.365233 1 C px 9 0.361935 1 C pz 16 -0.266055 2 N px 5 0.226253 1 C pz 19 0.211329 3 H s 12 -0.186667 2 N px Vector 9 Occ=0.000000D+00 E= 1.545066D-02 MO Center= -3.1D-01, -6.8D-02, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651767 1 C py 17 -0.540193 2 N py 4 0.447936 1 C py 13 -0.344601 2 N py Vector 10 Occ=0.000000D+00 E= 8.821240D-02 MO Center= -1.3D-01, -2.6D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.140755 3 H s 15 -0.790195 2 N s 18 0.617793 2 N pz 9 -0.378475 1 C pz 16 0.376656 2 N px 14 0.313976 2 N pz 7 -0.210032 1 C px 5 -0.195193 1 C pz 12 0.188823 2 N px Vector 11 Occ=0.000000D+00 E= 3.990812D-01 MO Center= -5.4D-01, -1.0D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.023824 2 N s 6 1.991796 1 C s 9 -1.404903 1 C pz 7 1.395783 1 C px 18 -1.018482 2 N pz 16 0.730993 2 N px 20 -0.364745 3 H s 14 -0.243142 2 N pz 8 0.213125 1 C py Vector 12 Occ=0.000000D+00 E= 7.226263D-01 MO Center= -5.8D-01, -1.1D-01, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.843593 1 C pz 9 -0.763522 1 C pz 7 -0.635905 1 C px 3 0.586394 1 C px 19 -0.293672 3 H s 18 0.212583 2 N pz 20 0.178507 3 H s Vector 13 Occ=0.000000D+00 E= 7.285430D-01 MO Center= -5.9D-01, -1.1D-01, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058487 1 C py 4 1.034377 1 C py Vector 14 Occ=0.000000D+00 E= 7.921191D-01 MO Center= -4.8D-01, -9.2D-02, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.923569 1 C px 5 -0.620736 1 C pz 7 -0.589862 1 C px 18 -0.477841 2 N pz 6 0.472930 1 C s 16 0.443175 2 N px 20 -0.387638 3 H s 19 0.273813 3 H s 9 0.193264 1 C pz Vector 15 Occ=0.000000D+00 E= 8.466375D-01 MO Center= -5.0D-03, -7.5D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.104432 3 H s 20 -1.049671 3 H s 9 -0.446206 1 C pz 5 0.341173 1 C pz 12 0.286816 2 N px 14 0.272852 2 N pz 2 0.263672 1 C s 6 -0.227739 1 C s 16 -0.204404 2 N px 15 0.172910 2 N s Vector 16 Occ=0.000000D+00 E= 1.091709D+00 MO Center= 2.7D-01, 2.2D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155394 2 N py 13 -1.032579 2 N py 8 -0.449657 1 C py 16 -0.160406 2 N px Vector 17 Occ=0.000000D+00 E= 1.105599D+00 MO Center= 4.0D-01, 4.0D-02, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.234725 2 N px 12 -0.955814 2 N px 2 0.500032 1 C s 9 -0.481485 1 C pz 18 -0.346373 2 N pz 15 -0.283743 2 N s 20 -0.240738 3 H s 6 0.206156 1 C s 19 0.204210 3 H s 14 0.183601 2 N pz center of mass -------------- x = -0.20533425 y = -0.06718652 z = -0.18695262 moments of inertia (a.u.) ------------------ 26.954137863376 -2.449761180827 17.750613084888 -2.449761180827 42.459989185504 2.830342288544 17.750613084888 2.830342288544 16.264010420080 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.048163 1.362703 1.362703 -2.773568 1 0 1 0 0.007500 0.457598 0.457598 -0.907697 1 0 0 1 -1.029116 1.479174 1.479174 -3.987464 2 2 0 0 -9.633487 -9.072487 -9.072487 8.511486 2 1 1 0 -0.130473 -0.770819 -0.770819 1.411165 2 1 0 1 1.203431 4.780318 4.780318 -8.357205 2 0 2 0 -8.819665 -4.535083 -4.535083 0.250501 2 0 1 1 0.177401 0.711071 0.711071 -1.244741 2 0 0 2 -6.467320 -12.272801 -12.272801 18.078282 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.056447 -0.199397 0.833237 -0.039530 -0.005818 0.023989 2 N 0.509202 0.041312 -0.862282 0.068339 0.008986 0.036399 3 H 0.000694 -0.000504 -2.950909 -0.028809 -0.003167 -0.060388 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.853914 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 245.7 Time prior to 1st pass: 245.7 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301880 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8598665638 -1.16D+02 8.47D-03 1.95D-02 245.9 d= 0,ls=0.0,diis 2 -92.8643163944 -4.45D-03 8.61D-04 3.05D-04 245.9 d= 0,ls=0.0,diis 3 -92.8643788168 -6.24D-05 4.31D-04 4.40D-05 245.9 d= 0,ls=0.0,diis 4 -92.8643781249 6.92D-07 2.24D-04 7.16D-05 246.0 d= 0,ls=0.0,diis 5 -92.8643857717 -7.65D-06 4.03D-05 1.04D-06 246.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8643859203 -1.49D-07 8.68D-06 4.20D-08 246.1 d= 0,ls=0.0,diis 7 -92.8643859269 -6.61D-09 1.66D-06 4.12D-10 246.2 Total DFT energy = -92.864385926899 One electron energy = -170.521643819239 Coulomb energy = 67.031607762411 Exchange-Corr. energy = -12.495815143788 Nuclear repulsion energy = 23.121465273717 Numeric. integr. density = 14.000000117870 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429801D+01 MO Center= 2.2D-01, 1.6D-02, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984639 2 N s Vector 2 Occ=2.000000D+00 E=-1.018761D+01 MO Center= -4.5D-01, -8.7D-02, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.464315D-01 MO Center= -3.8D-02, -2.2D-02, -2.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604533 2 N s 10 -0.205994 2 N s 11 0.199263 2 N s 5 -0.161751 1 C pz 2 0.155252 1 C s Vector 4 Occ=2.000000D+00 E=-6.098585D-01 MO Center= 1.1D-01, 5.0D-03, -7.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.367077 2 N pz 18 0.275312 2 N pz 15 -0.272160 2 N s 19 -0.245992 3 H s 6 0.240192 1 C s 20 -0.170929 3 H s Vector 5 Occ=2.000000D+00 E=-3.759563D-01 MO Center= 3.7D-02, -1.2D-02, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.377320 2 N px 12 0.364435 2 N px 15 0.330792 2 N s 6 -0.258592 1 C s 3 0.228510 1 C px 7 0.185983 1 C px Vector 6 Occ=2.000000D+00 E=-3.618156D-01 MO Center= 1.0D-02, -1.6D-02, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.440507 2 N py 13 0.418725 2 N py 4 0.292580 1 C py 8 0.232440 1 C py Vector 7 Occ=2.000000D+00 E=-3.070259D-01 MO Center= -4.6D-01, -9.0D-02, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.781375 1 C s 5 0.353581 1 C pz 15 -0.225419 2 N s 16 0.226506 2 N px 12 0.198804 2 N px 9 0.183465 1 C pz Vector 8 Occ=0.000000D+00 E=-3.849698D-02 MO Center= -1.8D-01, -4.2D-02, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.593292 3 H s 15 -0.477397 2 N s 7 0.436798 1 C px 3 0.395339 1 C px 16 -0.315703 2 N px 9 0.301846 1 C pz 12 -0.212236 2 N px 19 0.199942 3 H s 18 0.165406 2 N pz 5 0.151640 1 C pz Vector 9 Occ=0.000000D+00 E= 2.098082D-02 MO Center= -2.6D-01, -5.8D-02, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662954 1 C py 17 -0.542576 2 N py 4 0.449153 1 C py 13 -0.338784 2 N py Vector 10 Occ=0.000000D+00 E= 9.606813D-02 MO Center= -1.2D-01, -2.2D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.203996 3 H s 15 -0.855225 2 N s 18 0.590531 2 N pz 16 0.386026 2 N px 9 -0.332948 1 C pz 14 0.284404 2 N pz 7 -0.276287 1 C px 5 -0.195708 1 C pz 12 0.196599 2 N px Vector 11 Occ=0.000000D+00 E= 4.067922D-01 MO Center= -4.6D-01, -8.9D-02, 5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.061210 1 C s 15 -2.058411 2 N s 9 -1.658408 1 C pz 7 1.184226 1 C px 18 -1.146163 2 N pz 16 0.589880 2 N px 20 -0.427281 3 H s 14 -0.239561 2 N pz 8 0.180546 1 C py Vector 12 Occ=0.000000D+00 E= 7.167297D-01 MO Center= -4.4D-01, -8.1D-02, 1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842752 1 C pz 9 -0.625345 1 C pz 7 -0.597794 1 C px 3 0.513712 1 C px 19 -0.464051 3 H s 20 0.405991 3 H s 18 0.306910 2 N pz 2 -0.160238 1 C s Vector 13 Occ=0.000000D+00 E= 7.328218D-01 MO Center= -4.8D-01, -9.1D-02, 5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057343 1 C py 4 1.035115 1 C py Vector 14 Occ=0.000000D+00 E= 7.744789D-01 MO Center= -3.5D-01, -6.5D-02, -9.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.890170 1 C px 20 -0.706828 3 H s 7 -0.689503 1 C px 19 0.587895 3 H s 18 -0.413197 2 N pz 6 0.371321 1 C s 5 -0.368064 1 C pz 16 0.334116 2 N px 2 0.188078 1 C s 12 0.174004 2 N px Vector 15 Occ=0.000000D+00 E= 8.864445D-01 MO Center= -1.2D-01, -3.1D-02, -3.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.890149 3 H s 20 -0.698320 3 H s 6 -0.648308 1 C s 5 0.628473 1 C pz 9 -0.419739 1 C pz 16 -0.360443 2 N px 2 0.353693 1 C s 3 -0.339447 1 C px 14 0.314775 2 N pz 18 0.283359 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090783D+00 MO Center= 2.2D-01, 1.6D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159605 2 N py 13 -1.033658 2 N py 8 -0.456963 1 C py 16 -0.156840 2 N px Vector 17 Occ=0.000000D+00 E= 1.099258D+00 MO Center= 3.2D-01, 2.9D-02, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.186723 2 N px 12 -0.972187 2 N px 2 0.476753 1 C s 9 -0.456836 1 C pz 18 -0.258132 2 N pz 15 -0.228729 2 N s 5 0.171565 1 C pz 20 -0.166051 3 H s 17 0.163681 2 N py 19 0.157710 3 H s center of mass -------------- x = -0.16099554 y = -0.05686982 z = -0.13998796 moments of inertia (a.u.) ------------------ 32.024208662016 -1.605955926123 16.098515090192 -1.605955926123 42.186744059919 2.567816572992 16.098515090192 2.567816572992 10.660056607206 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.046292 1.064127 1.064127 -2.174546 1 0 1 0 0.007162 0.387738 0.387738 -0.768315 1 0 0 1 -1.091714 1.130713 1.130713 -3.353140 2 2 0 0 -9.248587 -7.402011 -7.402011 5.555436 2 1 1 0 -0.081444 -0.504028 -0.504028 0.926611 2 1 0 1 1.057278 4.401395 4.401395 -7.745512 2 0 2 0 -8.743119 -4.455588 -4.455588 0.168058 2 0 1 1 0.157795 0.666754 0.666754 -1.175712 2 0 0 2 -6.664012 -13.567579 -13.567579 20.471146 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.849903 -0.164004 0.995968 -0.030403 -0.004437 0.026445 2 N 0.417720 0.030878 -0.911140 0.053274 0.006876 0.026803 3 H 0.000831 -0.000434 -2.950968 -0.022870 -0.002439 -0.053248 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 17 energy= -92.864386 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 246.4 Time prior to 1st pass: 246.4 #quartets = 3.070D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302004 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610562 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8702678485 -1.16D+02 6.20D-03 1.09D-02 246.7 d= 0,ls=0.0,diis 2 -92.8726703308 -2.40D-03 7.09D-04 1.77D-04 246.7 d= 0,ls=0.0,diis 3 -92.8726967740 -2.64D-05 4.58D-04 9.48D-05 246.8 d= 0,ls=0.0,diis 4 -92.8726992133 -2.44D-06 2.43D-04 8.05D-05 246.8 d= 0,ls=0.0,diis 5 -92.8727081567 -8.94D-06 2.40D-05 2.82D-07 246.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8727082016 -4.49D-08 6.00D-06 2.00D-08 246.9 d= 0,ls=0.0,diis 7 -92.8727082048 -3.16D-09 9.67D-07 1.42D-10 246.9 Total DFT energy = -92.872708204767 One electron energy = -170.895310646682 Coulomb energy = 67.224732983879 Exchange-Corr. energy = -12.510798700368 Nuclear repulsion energy = 23.308668158404 Numeric. integr. density = 14.000000269822 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429642D+01 MO Center= 1.5D-01, 6.8D-03, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984601 2 N s Vector 2 Occ=2.000000D+00 E=-1.018301D+01 MO Center= -3.5D-01, -7.1D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984593 1 C s Vector 3 Occ=2.000000D+00 E=-9.432372D-01 MO Center= -3.9D-02, -2.1D-02, -2.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607165 2 N s 10 -0.208272 2 N s 11 0.203195 2 N s 5 -0.175052 1 C pz 2 0.155336 1 C s Vector 4 Occ=2.000000D+00 E=-6.295269D-01 MO Center= 7.9D-02, 6.1D-04, -8.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.374667 2 N pz 18 0.281519 2 N pz 15 -0.259478 2 N s 19 -0.250956 3 H s 6 0.212763 1 C s 20 -0.154374 3 H s Vector 5 Occ=2.000000D+00 E=-3.702803D-01 MO Center= 2.7D-02, -1.4D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.411583 2 N px 12 0.392469 2 N px 3 0.252338 1 C px 15 0.247481 2 N s 7 0.198783 1 C px 6 -0.194704 1 C s Vector 6 Occ=2.000000D+00 E=-3.627955D-01 MO Center= 2.8D-03, -1.7D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.446143 2 N py 13 0.422665 2 N py 4 0.288864 1 C py 8 0.223652 1 C py Vector 7 Occ=2.000000D+00 E=-3.062338D-01 MO Center= -3.7D-01, -7.6D-02, 8.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.806841 1 C s 5 0.356293 1 C pz 15 -0.277723 2 N s 9 0.180374 1 C pz 16 0.172757 2 N px 1 -0.157706 1 C s 12 0.150648 2 N px Vector 8 Occ=0.000000D+00 E=-1.663546D-02 MO Center= -1.3D-01, -3.5D-02, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.591538 3 H s 7 0.494595 1 C px 15 -0.473591 2 N s 3 0.412864 1 C px 16 -0.374862 2 N px 12 -0.241224 2 N px 9 0.239557 1 C pz 18 0.193946 2 N pz 19 0.180203 3 H s Vector 9 Occ=0.000000D+00 E= 2.485188D-02 MO Center= -2.1D-01, -5.0D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671772 1 C py 17 -0.543607 2 N py 4 0.450624 1 C py 13 -0.333765 2 N py Vector 10 Occ=0.000000D+00 E= 9.611586D-02 MO Center= -9.0D-02, -1.7D-02, -1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.255575 3 H s 15 -0.906794 2 N s 18 0.573889 2 N pz 16 0.362414 2 N px 7 -0.318674 1 C px 14 0.257631 2 N pz 9 -0.255703 1 C pz 5 -0.194743 1 C pz 12 0.190175 2 N px Vector 11 Occ=0.000000D+00 E= 4.107972D-01 MO Center= -3.7D-01, -7.5D-02, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.116496 1 C s 15 -2.079985 2 N s 9 -1.867882 1 C pz 18 -1.251671 2 N pz 7 0.912542 1 C px 20 -0.486206 3 H s 16 0.441706 2 N px 14 -0.229634 2 N pz Vector 12 Occ=0.000000D+00 E= 7.005159D-01 MO Center= -3.0D-01, -5.3D-02, -3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.835810 1 C pz 20 0.728891 3 H s 19 -0.714472 3 H s 9 -0.464737 1 C pz 18 0.406733 2 N pz 7 -0.350125 1 C px 3 0.272030 1 C px 2 -0.248979 1 C s 6 -0.198839 1 C s 16 -0.155796 2 N px Vector 13 Occ=0.000000D+00 E= 7.364240D-01 MO Center= -3.7D-01, -7.4D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056755 1 C py 4 1.036206 1 C py Vector 14 Occ=0.000000D+00 E= 7.525958D-01 MO Center= -3.1D-01, -6.2D-02, 3.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.980058 1 C px 7 -0.912608 1 C px 20 -0.534008 3 H s 19 0.434402 3 H s 18 -0.233513 2 N pz 9 -0.232093 1 C pz 16 0.215149 2 N px 6 0.205892 1 C s Vector 15 Occ=0.000000D+00 E= 9.337343D-01 MO Center= -1.8D-01, -4.3D-02, 6.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.943683 1 C s 19 -0.754304 3 H s 5 -0.729819 1 C pz 2 -0.552413 1 C s 20 0.487399 3 H s 18 -0.372230 2 N pz 16 0.355864 2 N px 9 0.340499 1 C pz 14 -0.335343 2 N pz 15 -0.320167 2 N s Vector 16 Occ=0.000000D+00 E= 1.089603D+00 MO Center= 1.5D-01, 6.8D-03, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162998 2 N py 13 -1.034944 2 N py 8 -0.462327 1 C py Vector 17 Occ=0.000000D+00 E= 1.094241D+00 MO Center= 2.4D-01, 1.7D-02, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.160277 2 N px 12 -0.992027 2 N px 2 0.415202 1 C s 9 -0.377385 1 C pz 7 -0.285604 1 C px 5 0.173430 1 C pz 15 -0.160523 2 N s 18 -0.156690 2 N pz 17 0.151265 2 N py center of mass -------------- x = -0.13829441 y = -0.05281822 z = -0.10352766 moments of inertia (a.u.) ------------------ 36.416716588255 -0.902615768279 13.074060852114 -0.902615768279 42.062863353484 2.120110856681 13.074060852114 2.120110856681 5.929627894413 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031082 0.918351 0.918351 -1.867785 1 0 1 0 0.009715 0.361685 0.361685 -0.713656 1 0 0 1 -1.138406 0.861154 0.861154 -2.860714 2 2 0 0 -8.945889 -6.048999 -6.048999 3.152109 2 1 1 0 -0.043851 -0.296901 -0.296901 0.549952 2 1 0 1 0.818950 3.581674 3.581674 -6.344399 2 0 2 0 -8.680655 -4.394601 -4.394601 0.108547 2 0 1 1 0.124308 0.554801 0.554801 -0.985294 2 0 0 2 -6.813394 -14.707279 -14.707279 22.601165 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.652439 -0.133789 1.123506 -0.022944 -0.003330 0.031205 2 N 0.292294 0.012813 -0.950098 0.038276 0.004783 0.011970 3 H 0.000790 -0.000610 -2.951062 -0.015332 -0.001454 -0.043175 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.872708 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 247.1 Time prior to 1st pass: 247.1 #quartets = 3.071D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611646 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8800101153 -1.17D+02 3.81D-03 4.50D-03 247.4 d= 0,ls=0.0,diis 2 -92.8809334491 -9.23D-04 4.21D-04 6.15D-05 247.4 d= 0,ls=0.0,diis 3 -92.8809460324 -1.26D-05 1.71D-04 3.82D-06 247.5 d= 0,ls=0.0,diis 4 -92.8809468389 -8.07D-07 4.71D-05 2.02D-06 247.5 d= 0,ls=0.0,diis 5 -92.8809470205 -1.82D-07 1.67D-05 3.06D-07 247.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8809470568 -3.63D-08 1.77D-06 1.65D-09 247.6 d= 0,ls=0.0,diis 7 -92.8809470570 -2.27D-10 6.61D-07 7.34D-11 247.6 Total DFT energy = -92.880947057042 One electron energy = -171.877061003958 Coulomb energy = 67.722123787174 Exchange-Corr. energy = -12.547695021336 Nuclear repulsion energy = 23.821685181079 Numeric. integr. density = 14.000001191885 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429274D+01 MO Center= 5.7D-03, -1.7D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017469D+01 MO Center= -3.1D-01, -6.5D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.479474D-01 MO Center= -1.1D-01, -3.2D-02, -2.5D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610904 2 N s 10 -0.211194 2 N s 11 0.207376 2 N s 5 -0.186274 1 C pz 2 0.155877 1 C s Vector 4 Occ=2.000000D+00 E=-6.552707D-01 MO Center= -7.9D-03, -1.3D-02, -8.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383714 2 N pz 18 0.284557 2 N pz 19 -0.259132 3 H s 15 -0.244040 2 N s 6 0.180716 1 C s Vector 5 Occ=2.000000D+00 E=-3.699815D-01 MO Center= -6.6D-02, -2.9D-02, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.441393 2 N px 12 0.418966 2 N px 3 0.274697 1 C px 7 0.204548 1 C px Vector 6 Occ=2.000000D+00 E=-3.684990D-01 MO Center= -8.6D-02, -3.1D-02, -2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.451558 2 N py 13 0.428388 2 N py 4 0.287196 1 C py 8 0.212077 1 C py Vector 7 Occ=2.000000D+00 E=-3.029799D-01 MO Center= -3.5D-01, -7.4D-02, 8.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.837176 1 C s 5 0.351206 1 C pz 15 -0.328056 2 N s 9 0.173935 1 C pz 1 -0.166288 1 C s Vector 8 Occ=0.000000D+00 E= 1.984883D-02 MO Center= -1.7D-01, -4.2D-02, 5.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.598373 1 C px 16 -0.494061 2 N px 20 0.483732 3 H s 3 0.430191 1 C px 15 -0.370041 2 N s 12 -0.294393 2 N px 9 0.183831 1 C pz 18 0.153313 2 N pz Vector 9 Occ=0.000000D+00 E= 3.351395D-02 MO Center= -2.3D-01, -5.2D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.690910 1 C py 17 -0.554152 2 N py 4 0.451818 1 C py 13 -0.329777 2 N py Vector 10 Occ=0.000000D+00 E= 9.298526D-02 MO Center= -5.0D-02, -7.7D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.385850 3 H s 15 -0.998662 2 N s 18 0.617599 2 N pz 7 -0.273140 1 C px 14 0.240601 2 N pz 16 0.221419 2 N px 5 -0.185226 1 C pz Vector 11 Occ=0.000000D+00 E= 4.157943D-01 MO Center= -3.3D-01, -6.9D-02, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.237740 1 C s 15 -2.171121 2 N s 9 -2.073018 1 C pz 18 -1.334867 2 N pz 7 0.598452 1 C px 20 -0.520148 3 H s 16 0.298903 2 N px 14 -0.202692 2 N pz Vector 12 Occ=0.000000D+00 E= 6.747533D-01 MO Center= -1.9D-01, -3.1D-02, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.926760 3 H s 19 0.867038 3 H s 5 -0.758583 1 C pz 18 -0.453281 2 N pz 2 0.308520 1 C s 9 0.273500 1 C pz 6 0.254860 1 C s 15 -0.189483 2 N s 16 0.150593 2 N px Vector 13 Occ=0.000000D+00 E= 7.392981D-01 MO Center= -3.2D-01, -6.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056583 1 C py 4 1.039576 1 C py Vector 14 Occ=0.000000D+00 E= 7.420022D-01 MO Center= -3.0D-01, -6.4D-02, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.024350 1 C px 7 -1.020376 1 C px 9 -0.243258 1 C pz 20 -0.212579 3 H s 19 0.167941 3 H s Vector 15 Occ=0.000000D+00 E= 9.806202D-01 MO Center= -2.9D-01, -6.2D-02, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.330676 1 C s 2 -0.868603 1 C s 5 -0.760195 1 C pz 19 -0.583901 3 H s 18 -0.494762 2 N pz 15 -0.359272 2 N s 16 0.268040 2 N px 14 -0.266054 2 N pz 9 0.230247 1 C pz 20 0.230259 3 H s Vector 16 Occ=0.000000D+00 E= 1.089052D+00 MO Center= 5.1D-03, -1.7D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175892 2 N py 13 -1.038911 2 N py 8 -0.481514 1 C py Vector 17 Occ=0.000000D+00 E= 1.090194D+00 MO Center= 6.2D-02, -1.2D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.164592 2 N px 12 -1.021357 2 N px 7 -0.424356 1 C px 2 0.272911 1 C s 9 -0.223574 1 C pz center of mass -------------- x = -0.25136263 y = -0.07059630 z = -0.13251035 moments of inertia (a.u.) ------------------ 38.512628843719 -0.365835909463 8.974546447204 -0.365835909463 40.768128766240 1.478211604615 8.974546447204 1.478211604615 2.373101979092 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.065897 1.730126 1.730126 -3.394355 1 0 1 0 0.025424 0.489582 0.489582 -0.953739 1 0 0 1 -1.175784 1.038157 1.038157 -3.252099 2 2 0 0 -8.708370 -5.359419 -5.359419 2.010468 2 1 1 0 -0.024454 -0.223515 -0.223515 0.422576 2 1 0 1 0.521202 2.279938 2.279938 -4.038673 2 0 2 0 -8.578980 -4.337844 -4.337844 0.096708 2 0 1 1 0.078896 0.345335 0.345335 -0.611774 2 0 0 2 -6.853886 -15.318527 -15.318527 23.783168 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.578736 -0.122390 1.139667 -0.006296 -0.000699 0.006264 2 N 0.011029 -0.031241 -1.019843 0.011511 0.000921 0.010482 3 H 0.000860 -0.000711 -2.951198 -0.005214 -0.000221 -0.016746 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880947 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 247.9 Time prior to 1st pass: 247.9 #quartets = 3.071D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611646 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8824721622 -1.17D+02 1.63D-03 8.78D-04 248.8 d= 0,ls=0.0,diis 2 -92.8826526816 -1.81D-04 1.93D-04 1.19D-05 248.8 d= 0,ls=0.0,diis 3 -92.8826546904 -2.01D-06 1.17D-04 5.45D-06 248.9 d= 0,ls=0.0,diis 4 -92.8826548910 -2.01D-07 5.72D-05 4.44D-06 249.0 d= 0,ls=0.0,diis 5 -92.8826553743 -4.83D-07 4.52D-06 7.68D-09 249.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826553758 -1.53D-09 4.04D-07 6.49D-11 249.1 d= 0,ls=0.0,diis 7 -92.8826553759 -8.21D-12 2.25D-07 8.94D-12 249.1 Total DFT energy = -92.882655375854 One electron energy = -172.407114796963 Coulomb energy = 67.989063786517 Exchange-Corr. energy = -12.568179408289 Nuclear repulsion energy = 24.103575042882 Numeric. integr. density = 14.000001650701 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429063D+01 MO Center= -1.0D-01, -2.4D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984593 2 N s Vector 2 Occ=2.000000D+00 E=-1.017099D+01 MO Center= -2.2D-01, -5.2D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.519582D-01 MO Center= -1.3D-01, -3.1D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612959 2 N s 10 -0.212535 2 N s 11 0.208891 2 N s 5 -0.192382 1 C pz 2 0.155879 1 C s Vector 4 Occ=2.000000D+00 E=-6.668190D-01 MO Center= -7.2D-02, -1.7D-02, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.388900 2 N pz 18 0.283174 2 N pz 19 -0.263395 3 H s 15 -0.237537 2 N s 6 0.170388 1 C s Vector 5 Occ=2.000000D+00 E=-3.718968D-01 MO Center= -1.4D-01, -3.2D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.416385 2 N py 13 0.395731 2 N py 4 0.263872 1 C py 8 0.190511 1 C py 16 -0.181903 2 N px 12 -0.172879 2 N px Vector 6 Occ=2.000000D+00 E=-3.718968D-01 MO Center= -1.4D-01, -3.2D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.413806 2 N px 12 0.393280 2 N px 3 0.262237 1 C px 7 0.189331 1 C px 17 0.181808 2 N py 13 0.172789 2 N py Vector 7 Occ=2.000000D+00 E=-3.010195D-01 MO Center= -2.6D-01, -5.9D-02, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845617 1 C s 5 0.352776 1 C pz 15 -0.340060 2 N s 9 0.173157 1 C pz 1 -0.168195 1 C s 18 -0.152268 2 N pz Vector 8 Occ=0.000000D+00 E= 3.762031D-02 MO Center= -1.9D-01, -4.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655265 1 C py 17 -0.524436 2 N py 4 0.422989 1 C py 13 -0.307554 2 N py 7 -0.252149 1 C px 16 0.201831 2 N px 3 -0.162775 1 C px Vector 9 Occ=0.000000D+00 E= 3.762032D-02 MO Center= -1.9D-01, -4.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.651290 1 C px 16 -0.521260 2 N px 3 0.420424 1 C px 12 -0.305690 2 N px 8 0.251831 1 C py 17 -0.201553 2 N py 4 0.162563 1 C py Vector 10 Occ=0.000000D+00 E= 9.142328D-02 MO Center= 1.5D-02, 2.8D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.515523 3 H s 15 -1.083622 2 N s 18 0.648073 2 N pz 14 0.227268 2 N pz 19 0.180201 3 H s 5 -0.165607 1 C pz 6 -0.156245 1 C s Vector 11 Occ=0.000000D+00 E= 4.173046D-01 MO Center= -2.4D-01, -5.5D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.296098 1 C s 15 -2.218092 2 N s 9 -2.181971 1 C pz 18 -1.374180 2 N pz 20 -0.519553 3 H s 7 0.227699 1 C px 14 -0.191297 2 N pz Vector 12 Occ=0.000000D+00 E= 6.649057D-01 MO Center= -7.4D-02, -1.7D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.954339 3 H s 19 0.895154 3 H s 5 -0.722952 1 C pz 18 -0.473829 2 N pz 2 0.324053 1 C s 6 0.291222 1 C s 15 -0.269479 2 N s 9 0.187916 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398645D-01 MO Center= -2.3D-01, -5.3D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.012946 1 C px 3 0.998535 1 C px 8 0.292782 1 C py 4 -0.288614 1 C py Vector 14 Occ=0.000000D+00 E= 7.398645D-01 MO Center= -2.3D-01, -5.3D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.017437 1 C py 4 1.002957 1 C py 7 -0.288782 1 C px 3 0.284667 1 C px Vector 15 Occ=0.000000D+00 E= 9.927574D-01 MO Center= -2.4D-01, -5.5D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.471592 1 C s 2 -0.982917 1 C s 5 -0.773709 1 C pz 18 -0.584663 2 N pz 19 -0.517554 3 H s 15 -0.362962 2 N s 9 0.201818 1 C pz 14 -0.194331 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089071D+00 MO Center= -1.0D-01, -2.4D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.169291 2 N px 12 -1.028957 2 N px 7 -0.486588 1 C px 17 0.153475 2 N py Vector 17 Occ=0.000000D+00 E= 1.089071D+00 MO Center= -1.0D-01, -2.4D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175683 2 N py 13 -1.034582 2 N py 8 -0.489254 1 C py 16 -0.155591 2 N px center of mass -------------- x = -0.28967278 y = -0.06740544 z = -0.16515677 moments of inertia (a.u.) ------------------ 39.593373315688 -0.098337388362 4.128985373068 -0.098337388362 40.001762365822 0.942435540196 4.128985373068 0.942435540196 0.453279931003 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.123102 2.017252 2.017252 -3.911402 1 0 1 0 0.028213 0.469454 0.469454 -0.910694 1 0 0 1 -1.180169 1.256311 1.256311 -3.692791 2 2 0 0 -8.583825 -4.966215 -4.966215 1.348606 2 1 1 0 -0.013413 -0.163134 -0.163134 0.312856 2 1 0 1 0.194391 0.807220 0.807220 -1.420050 2 0 2 0 -8.528859 -4.300721 -4.300721 0.072582 2 0 1 1 0.045566 0.182630 0.182630 -0.319693 2 0 0 2 -6.916394 -15.694212 -15.694212 24.472031 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.424899 -0.098255 1.130755 0.001281 0.000295 -0.012282 2 N -0.194705 -0.045759 -1.075197 -0.001045 -0.000244 0.010033 3 H 0.000926 -0.000855 -2.950941 -0.000236 -0.000051 0.002248 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 20 energy= -92.882655 string: sum0,sum0_old= 0.16843409337375795 0.17668213548628509 1 T 0.10000000000000002 2 @zts 7 0.072696 0.341499 -92.9075294 -92.7829401 -92.8826554 -92.7811722 -92.8457757 string: Path Energy # 7 string: 1 -92.907529390057306 string: 2 -92.904561917176096 string: 3 -92.896964726732818 string: 4 -92.884967119386445 string: 5 -92.868763708006185 string: 6 -92.848906177996852 string: 7 -92.826898656881028 string: 8 -92.805295370623185 string: 9 -92.788921728198602 string: 10 -92.781172157730197 string: 11 -92.782940116135151 string: 12 -92.792697694669357 string: 13 -92.807373277452342 string: 14 -92.823736185627041 string: 15 -92.840174880409648 string: 16 -92.853914068840623 string: 17 -92.864385926899374 string: 18 -92.872708204767406 string: 19 -92.880947057041567 string: 20 -92.882655375853957 string: iteration # 8 string: = 8.2048785461594463E-003 string: = 1.2273607235834271E-002 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 249.4 Time prior to 1st pass: 249.4 #quartets = 3.069D+03 #integrals = 8.121D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611646 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075491475 -1.17D+02 1.10D-04 4.25D-06 249.9 d= 0,ls=0.0,diis 2 -92.9075494732 -3.26D-07 5.51D-05 1.04D-06 249.9 d= 0,ls=0.0,diis 3 -92.9075494258 4.74D-08 3.13D-05 1.50D-06 250.0 d= 0,ls=0.0,diis 4 -92.9075495757 -1.50D-07 6.49D-06 8.35D-08 250.0 d= 0,ls=0.0,diis 5 -92.9075495853 -9.61D-09 3.81D-07 4.37D-11 250.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075495853 -5.36D-12 9.97D-08 9.35D-12 250.1 d= 0,ls=0.0,diis 7 -92.9075495853 -1.15D-12 3.47D-09 1.91D-15 250.2 Total DFT energy = -92.907549585299 One electron energy = -172.107074444136 Coulomb energy = 67.862975810757 Exchange-Corr. energy = -12.567092523048 Nuclear repulsion energy = 23.903641571129 Numeric. integr. density = 14.000000235397 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427754D+01 MO Center= 1.5D-08, 2.0D-09, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985344 2 N s Vector 2 Occ=2.000000D+00 E=-1.017765D+01 MO Center= -1.6D-08, -2.2D-09, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.455608D-01 MO Center= -5.1D-09, 8.6D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608559 2 N s 5 0.211964 1 C pz 14 -0.197636 2 N pz 10 -0.195244 2 N s 11 0.187768 2 N s 2 0.173243 1 C s 18 -0.162502 2 N pz 1 -0.156225 1 C s Vector 4 Occ=2.000000D+00 E=-6.035783D-01 MO Center= 3.1D-08, 4.7D-09, -1.1D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397773 1 C s 5 -0.308214 1 C pz 19 0.288908 3 H s 9 -0.184234 1 C pz 15 -0.175885 2 N s Vector 5 Occ=2.000000D+00 E=-3.659791D-01 MO Center= 5.1D-07, 2.3D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565332 2 N s 14 0.416827 2 N pz 18 0.359311 2 N pz 5 -0.238910 1 C pz 20 0.154718 3 H s Vector 6 Occ=2.000000D+00 E=-3.645911D-01 MO Center= -3.5D-09, -2.9D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378262 2 N py 4 0.364555 1 C py 17 0.333699 2 N py 8 0.328916 1 C py Vector 7 Occ=2.000000D+00 E=-3.645911D-01 MO Center= -4.8D-07, 5.4D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378262 2 N px 3 0.364555 1 C px 16 0.333699 2 N px 7 0.328916 1 C px Vector 8 Occ=0.000000D+00 E= 3.095369D-02 MO Center= -1.4D-07, -1.4D-09, -2.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.676033 1 C px 16 -0.642700 2 N px 12 -0.402633 2 N px 3 0.383971 1 C px Vector 9 Occ=0.000000D+00 E= 3.095369D-02 MO Center= -2.6D-09, -5.1D-08, -2.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.676033 1 C py 17 -0.642700 2 N py 13 -0.402633 2 N py 4 0.383971 1 C py Vector 10 Occ=0.000000D+00 E= 1.027369D-01 MO Center= 2.9D-07, 5.4D-08, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.706605 3 H s 6 1.697458 1 C s 9 -0.527425 1 C pz 18 0.258760 2 N pz 5 -0.234452 1 C pz 15 -0.234336 2 N s 19 -0.176206 3 H s 14 0.175226 2 N pz Vector 11 Occ=0.000000D+00 E= 3.655516D-01 MO Center= 3.3D-08, 2.8D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.926895 1 C pz 15 -2.862033 2 N s 20 1.996853 3 H s 6 1.431075 1 C s 18 1.229778 2 N pz 19 -0.341461 3 H s 2 -0.177599 1 C s 5 0.164689 1 C pz Vector 12 Occ=0.000000D+00 E= 6.941814D-01 MO Center= -3.5D-07, -3.1D-09, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069726 1 C px 3 1.050946 1 C px Vector 13 Occ=0.000000D+00 E= 6.941814D-01 MO Center= -1.8D-08, 8.3D-10, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069726 1 C py 4 1.050946 1 C py Vector 14 Occ=0.000000D+00 E= 8.520360D-01 MO Center= -1.1D-07, -2.0D-08, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.415928 1 C pz 15 -1.068393 2 N s 20 1.000734 3 H s 5 -0.897058 1 C pz 19 0.622845 3 H s 6 -0.315210 1 C s 14 -0.185435 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006474D+00 MO Center= 2.6D-07, -3.6D-08, 8.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.544658 2 N pz 6 1.350023 1 C s 15 -1.344958 2 N s 19 0.883599 3 H s 9 0.822139 1 C pz 5 0.593026 1 C pz 20 -0.523815 3 H s 14 -0.475911 2 N pz 2 0.221925 1 C s 11 -0.169491 2 N s Vector 16 Occ=0.000000D+00 E= 1.136986D+00 MO Center= -1.8D-07, 2.0D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194388 2 N px 12 -1.043571 2 N px 7 -0.463286 1 C px Vector 17 Occ=0.000000D+00 E= 1.136986D+00 MO Center= 1.5D-08, 6.6D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.194388 2 N py 13 -1.043571 2 N py 8 -0.463286 1 C py center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.11022476 moments of inertia (a.u.) ------------------ 40.610071480469 -0.000000000000 -0.000000815470 -0.000000000000 40.610071480469 -0.000000113463 -0.000000815470 -0.000000113463 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -1.070259 -0.546400 -0.546400 0.022540 2 2 0 0 -8.432288 -4.216144 -4.216144 0.000000 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -8.432288 -4.216144 -4.216144 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.444699 -16.116517 -16.116517 24.788335 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.000000 -0.000000 -0.946708 0.000000 0.000000 0.011907 2 N 0.000000 0.000000 1.236326 0.000000 -0.000000 -0.013866 3 H 0.000000 0.000000 -2.951489 -0.000000 -0.000000 0.001960 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.907550 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 250.4 Time prior to 1st pass: 250.4 #quartets = 3.069D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302207 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611646 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9045996576 -1.17D+02 2.33D-04 2.32D-05 251.8 d= 0,ls=0.0,diis 2 -92.9046034217 -3.76D-06 5.10D-05 7.02D-07 251.8 d= 0,ls=0.0,diis 3 -92.9046034466 -2.49D-08 3.10D-05 6.72D-07 251.9 d= 0,ls=0.0,diis 4 -92.9046034806 -3.40D-08 1.28D-05 3.53D-07 252.0 d= 0,ls=0.0,diis 5 -92.9046035191 -3.85D-08 1.16D-06 1.07D-09 252.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046035192 -1.43D-10 1.74D-07 1.78D-11 252.1 d= 0,ls=0.0,diis 7 -92.9046035192 -3.08D-12 2.58D-08 9.17D-14 252.1 Total DFT energy = -92.904603519243 One electron energy = -172.181589957142 Coulomb energy = 67.900005907358 Exchange-Corr. energy = -12.569787458244 Nuclear repulsion energy = 23.946767988785 Numeric. integr. density = 14.000000422468 Total iterative time = 1.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427791D+01 MO Center= 1.0D-01, 1.1D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985196 2 N s Vector 2 Occ=2.000000D+00 E=-1.017691D+01 MO Center= -9.0D-02, -1.4D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.461878D-01 MO Center= 2.8D-02, 1.3D-03, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595675 2 N s 5 0.207654 1 C pz 10 -0.194806 2 N s 14 -0.195236 2 N pz 11 0.189053 2 N s 2 0.173937 1 C s 1 -0.156408 1 C s 18 -0.154968 2 N pz 6 0.154051 1 C s Vector 4 Occ=2.000000D+00 E=-6.043587D-01 MO Center= -4.6D-02, -7.2D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398515 1 C s 5 -0.309951 1 C pz 19 0.290452 3 H s 15 -0.189695 2 N s 9 -0.177108 1 C pz 20 0.151547 3 H s Vector 5 Occ=2.000000D+00 E=-3.707146D-01 MO Center= 1.7D-01, 2.1D-02, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.444275 2 N s 12 0.288968 2 N px 14 0.260805 2 N pz 16 0.254352 2 N px 18 0.220966 2 N pz 3 0.217601 1 C px 7 0.210119 1 C px 5 -0.189379 1 C pz 6 -0.154538 1 C s Vector 6 Occ=2.000000D+00 E=-3.650063D-01 MO Center= 9.8D-03, -1.1D-03, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.375068 2 N py 4 0.360405 1 C py 17 0.331179 2 N py 8 0.324906 1 C py Vector 7 Occ=2.000000D+00 E=-3.605626D-01 MO Center= -8.1D-02, -1.4D-02, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.356744 2 N s 14 0.329202 2 N pz 3 -0.287780 1 C px 18 0.284365 2 N pz 7 -0.247131 1 C px 12 -0.232464 2 N px 16 -0.204190 2 N px Vector 8 Occ=0.000000D+00 E= 1.546349D-02 MO Center= -1.2D-01, -2.0D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.579618 1 C px 16 0.578649 2 N px 6 0.535557 1 C s 20 -0.516976 3 H s 12 0.381675 2 N px 3 -0.349979 1 C px 9 -0.180802 1 C pz Vector 9 Occ=0.000000D+00 E= 3.084254D-02 MO Center= -7.9D-03, -3.5D-03, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669866 1 C py 17 -0.635896 2 N py 13 -0.398357 2 N py 4 0.380660 1 C py Vector 10 Occ=0.000000D+00 E= 1.224376D-01 MO Center= 7.1D-02, 9.8D-03, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.680874 3 H s 6 1.645550 1 C s 9 -0.513704 1 C pz 7 0.370337 1 C px 18 0.297213 2 N pz 15 -0.270783 2 N s 5 -0.238489 1 C pz 16 -0.225628 2 N px 14 0.174319 2 N pz Vector 11 Occ=0.000000D+00 E= 3.617127D-01 MO Center= 6.2D-02, 7.2D-03, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.843877 1 C pz 15 -2.814778 2 N s 20 1.886706 3 H s 6 1.442924 1 C s 18 1.183123 2 N pz 19 -0.313102 3 H s 7 0.310458 1 C px 16 0.258852 2 N px 2 -0.168652 1 C s 5 0.156721 1 C pz Vector 12 Occ=0.000000D+00 E= 6.944196D-01 MO Center= -9.9D-02, -1.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058898 1 C py 4 1.040550 1 C py Vector 13 Occ=0.000000D+00 E= 6.987211D-01 MO Center= -2.5D-01, -3.7D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.039119 1 C px 7 -1.036871 1 C px 20 0.238326 3 H s 9 0.234972 1 C pz 15 -0.159630 2 N s Vector 14 Occ=0.000000D+00 E= 8.375202D-01 MO Center= -2.3D-01, -3.4D-02, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.307761 1 C pz 15 -1.018775 2 N s 20 0.891677 3 H s 5 -0.829599 1 C pz 19 0.689032 3 H s 6 -0.335197 1 C s 14 -0.209187 2 N pz Vector 15 Occ=0.000000D+00 E= 9.950981D-01 MO Center= 4.0D-02, 3.3D-03, 3.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.491723 2 N pz 6 1.281717 1 C s 15 -1.216863 2 N s 19 0.840373 3 H s 5 0.683072 1 C pz 20 -0.628646 3 H s 9 0.555368 1 C pz 14 -0.429474 2 N pz 2 0.290981 1 C s Vector 16 Occ=0.000000D+00 E= 1.136500D+00 MO Center= 1.0D-01, 1.1D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.182867 2 N py 13 -1.033170 2 N py 8 -0.459524 1 C py 16 -0.167424 2 N px Vector 17 Occ=0.000000D+00 E= 1.140780D+00 MO Center= 2.5D-01, 3.1D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.138800 2 N px 12 -0.996676 2 N px 6 0.430542 1 C s 7 -0.390550 1 C px 9 0.357698 1 C pz 2 -0.275950 1 C s 14 -0.232251 2 N pz 15 -0.205681 2 N s 18 0.186276 2 N pz 17 0.160904 2 N py center of mass -------------- x = 0.02290502 y = -0.00134630 z = 0.07438387 moments of inertia (a.u.) ------------------ 39.537647687204 -0.109984238818 -5.059457141498 -0.109984238818 40.354395650564 -0.656114365204 -5.059457141498 -0.656114365204 0.845890237892 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033617 -0.171350 -0.171350 0.309083 1 0 1 0 -0.003157 0.007525 0.007525 -0.018206 1 0 0 1 -1.054633 -0.296581 -0.296581 -0.461470 2 2 0 0 -8.449087 -4.435889 -4.435889 0.422690 2 1 1 0 -0.002051 -0.028310 -0.028310 0.054570 2 1 0 1 -0.207508 -1.379905 -1.379905 2.552302 2 0 2 0 -8.431543 -4.219426 -4.219426 0.007309 2 0 1 1 -0.026229 -0.176437 -0.176437 0.326646 2 0 0 2 -7.391890 -15.773903 -15.773903 24.155917 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.169295 -0.026969 -0.967421 -0.017420 -0.002479 0.009065 2 N 0.189256 0.020513 1.184947 0.007143 0.001039 -0.018398 3 H 0.000063 0.000015 -2.951574 0.010277 0.001440 0.009334 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 2 energy= -92.904604 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 252.4 Time prior to 1st pass: 252.4 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302192 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611565 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8970006930 -1.17D+02 4.13D-04 6.70D-05 252.8 d= 0,ls=0.0,diis 2 -92.8970134719 -1.28D-05 7.92D-05 1.47D-06 252.8 d= 0,ls=0.0,diis 3 -92.8970131803 2.92D-07 5.54D-05 4.90D-06 252.9 d= 0,ls=0.0,diis 4 -92.8970136817 -5.01D-07 1.22D-05 2.42D-07 252.9 d= 0,ls=0.0,diis 5 -92.8970137093 -2.76D-08 2.09D-06 3.03D-09 252.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8970137097 -4.23D-10 3.05D-07 4.15D-11 253.0 d= 0,ls=0.0,diis 7 -92.8970137097 -9.04D-12 3.56D-08 1.38D-13 253.0 Total DFT energy = -92.897013709714 One electron energy = -171.862071393613 Coulomb energy = 67.732325349654 Exchange-Corr. energy = -12.556258470132 Nuclear repulsion energy = 23.788990804377 Numeric. integr. density = 14.000000093381 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428174D+01 MO Center= 1.9D-01, 2.1D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984924 2 N s Vector 2 Occ=2.000000D+00 E=-1.017900D+01 MO Center= -1.8D-01, -2.9D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.440299D-01 MO Center= 5.1D-02, 2.1D-03, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570098 2 N s 5 0.193102 1 C pz 10 -0.193549 2 N s 11 0.191389 2 N s 14 -0.186253 2 N pz 2 0.174799 1 C s 6 0.163302 1 C s 1 -0.155429 1 C s Vector 4 Occ=2.000000D+00 E=-5.998605D-01 MO Center= -8.9D-02, -1.4D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405693 1 C s 5 -0.309087 1 C pz 19 0.289322 3 H s 15 -0.230115 2 N s 9 -0.165245 1 C pz 20 0.157230 3 H s Vector 5 Occ=2.000000D+00 E=-3.762527D-01 MO Center= 2.2D-01, 2.5D-02, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474097 2 N s 12 0.310529 2 N px 16 0.272211 2 N px 14 0.222168 2 N pz 5 -0.205664 1 C pz 6 -0.197687 1 C s 7 0.191499 1 C px 18 0.183814 2 N pz 3 0.180466 1 C px Vector 6 Occ=2.000000D+00 E=-3.635155D-01 MO Center= 1.7D-02, -2.5D-03, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.376448 2 N py 4 0.357121 1 C py 17 0.335767 2 N py 8 0.324144 1 C py Vector 7 Occ=2.000000D+00 E=-3.551714D-01 MO Center= -6.0D-02, -1.4D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.363128 2 N pz 15 0.331400 2 N s 3 -0.310601 1 C px 18 0.310486 2 N pz 7 -0.260097 1 C px 12 -0.184953 2 N px 16 -0.165981 2 N px Vector 8 Occ=0.000000D+00 E=-1.483885D-02 MO Center= -1.6D-01, -2.6D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669289 1 C s 20 -0.611690 3 H s 16 0.515647 2 N px 7 -0.470854 1 C px 12 0.372290 2 N px 3 -0.321898 1 C px 9 -0.194759 1 C pz 19 -0.155078 3 H s Vector 9 Occ=0.000000D+00 E= 2.671163D-02 MO Center= -2.1D-02, -7.5D-03, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.663744 1 C py 17 -0.627690 2 N py 13 -0.397442 2 N py 4 0.384034 1 C py Vector 10 Occ=0.000000D+00 E= 1.481562D-01 MO Center= 5.3D-02, 6.9D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.727155 3 H s 6 1.597538 1 C s 9 -0.557867 1 C pz 7 0.545235 1 C px 18 0.354396 2 N pz 15 -0.301858 2 N s 16 -0.267201 2 N px 5 -0.262336 1 C pz 3 0.186960 1 C px 14 0.174541 2 N pz Vector 11 Occ=0.000000D+00 E= 3.542159D-01 MO Center= 2.1D-02, -1.6D-04, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.655268 2 N s 9 2.584545 1 C pz 20 1.530049 3 H s 6 1.501274 1 C s 18 1.078203 2 N pz 7 0.600546 1 C px 16 0.465509 2 N px 19 -0.235359 3 H s Vector 12 Occ=0.000000D+00 E= 6.956665D-01 MO Center= -2.0D-01, -3.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059523 1 C py 4 1.040743 1 C py 7 0.150268 1 C px Vector 13 Occ=0.000000D+00 E= 7.112721D-01 MO Center= -4.4D-01, -6.6D-02, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.037056 1 C px 7 -0.985968 1 C px 9 0.494210 1 C pz 20 0.433092 3 H s 15 -0.310534 2 N s 6 0.235541 1 C s 18 0.210276 2 N pz 16 0.195640 2 N px Vector 14 Occ=0.000000D+00 E= 8.112754D-01 MO Center= -3.1D-01, -4.7D-02, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.900460 1 C pz 19 0.791356 3 H s 15 -0.741240 2 N s 5 -0.723251 1 C pz 20 0.561212 3 H s 6 -0.405310 1 C s 14 -0.247351 2 N pz 12 0.195479 2 N px Vector 15 Occ=0.000000D+00 E= 9.648045D-01 MO Center= 8.2D-02, 7.6D-03, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.263775 2 N pz 6 1.118212 1 C s 15 -0.926649 2 N s 20 -0.847371 3 H s 5 0.828854 1 C pz 19 0.812518 3 H s 2 0.364280 1 C s 14 -0.285223 2 N pz 16 0.256117 2 N px 7 0.193109 1 C px Vector 16 Occ=0.000000D+00 E= 1.133380D+00 MO Center= 2.0D-01, 2.2D-02, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179120 2 N py 13 -1.032565 2 N py 8 -0.453817 1 C py 16 -0.167230 2 N px Vector 17 Occ=0.000000D+00 E= 1.140718D+00 MO Center= 3.7D-01, 4.6D-02, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.038812 2 N px 12 -0.928725 2 N px 6 0.715248 1 C s 9 0.469565 1 C pz 14 -0.434717 2 N pz 2 -0.392661 1 C s 18 0.386669 2 N pz 15 -0.301015 2 N s 5 -0.242731 1 C pz 7 -0.217812 1 C px center of mass -------------- x = 0.03821273 y = -0.00359054 z = 0.02709455 moments of inertia (a.u.) ------------------ 37.392124101025 -0.429260802627 -9.638313822640 -0.429260802627 40.567454332708 -1.253933293818 -9.638313822640 -1.253933293818 3.289498454669 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.059200 -0.287367 -0.287367 0.515534 1 0 1 0 -0.005311 0.021618 0.021618 -0.048547 1 0 0 1 -1.019011 0.040489 0.040489 -1.099988 2 2 0 0 -8.544721 -5.090221 -5.090221 1.635722 2 1 1 0 -0.008389 -0.110572 -0.110572 0.212755 2 1 0 1 -0.390621 -2.611547 -2.611547 4.832473 2 0 2 0 -8.474500 -4.251607 -4.251607 0.028714 2 0 1 1 -0.049823 -0.337695 -0.337695 0.625568 2 0 0 2 -7.310805 -15.154026 -15.154026 22.997248 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.341084 -0.054338 -0.979351 -0.035144 -0.004972 -0.004005 2 N 0.366000 0.039638 1.103950 0.016914 0.002416 -0.005690 3 H 0.000032 0.000012 -2.951531 0.018230 0.002556 0.009694 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.897014 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 253.2 Time prior to 1st pass: 253.2 #quartets = 3.070D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302188 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611535 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8850647097 -1.17D+02 5.79D-04 1.29D-04 253.6 d= 0,ls=0.0,diis 2 -92.8850908864 -2.62D-05 9.76D-05 2.41D-06 253.7 d= 0,ls=0.0,diis 3 -92.8850903693 5.17D-07 7.02D-05 8.76D-06 253.7 d= 0,ls=0.0,diis 4 -92.8850913028 -9.34D-07 1.29D-05 2.49D-07 253.8 d= 0,ls=0.0,diis 5 -92.8850913318 -2.89D-08 1.78D-06 1.36D-09 253.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8850913320 -2.28D-10 4.87D-07 1.55D-10 253.9 d= 0,ls=0.0,diis 7 -92.8850913320 -2.29D-11 7.55D-08 7.93D-13 253.9 Total DFT energy = -92.885091332028 One electron energy = -171.758491556064 Coulomb energy = 67.676625187996 Exchange-Corr. energy = -12.545310523379 Nuclear repulsion energy = 23.742085559419 Numeric. integr. density = 13.999999519080 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428421D+01 MO Center= 2.6D-01, 2.8D-02, 5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984765 2 N s Vector 2 Occ=2.000000D+00 E=-1.017988D+01 MO Center= -2.8D-01, -4.5D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984612 1 C s Vector 3 Occ=2.000000D+00 E=-9.475651D-01 MO Center= 5.1D-02, 4.2D-04, 7.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546727 2 N s 10 -0.192493 2 N s 11 0.193174 2 N s 2 0.175910 1 C s 5 0.175642 1 C pz 14 -0.175068 2 N pz 6 0.165465 1 C s 1 -0.155110 1 C s Vector 4 Occ=2.000000D+00 E=-5.863679D-01 MO Center= -1.3D-01, -2.1D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.417580 1 C s 5 -0.306335 1 C pz 19 0.283909 3 H s 15 -0.282185 2 N s 20 0.165583 3 H s 9 -0.158075 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822166D-01 MO Center= 2.2D-01, 2.4D-02, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467082 2 N s 12 0.336696 2 N px 16 0.294857 2 N px 6 -0.232574 1 C s 5 -0.207862 1 C pz 7 0.188515 1 C px 3 0.165520 1 C px 14 0.158665 2 N pz Vector 6 Occ=2.000000D+00 E=-3.645894D-01 MO Center= 7.1D-03, -5.7D-03, 4.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.379286 2 N py 4 0.353432 1 C py 17 0.341048 2 N py 8 0.319450 1 C py Vector 7 Occ=2.000000D+00 E=-3.505494D-01 MO Center= -5.4D-02, -1.6D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399830 2 N pz 15 0.339634 2 N s 18 0.340113 2 N pz 3 -0.318687 1 C px 7 -0.255466 1 C px Vector 8 Occ=0.000000D+00 E=-4.199267D-02 MO Center= -1.6D-01, -2.9D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.699578 1 C s 20 -0.609668 3 H s 16 0.469860 2 N px 7 -0.380888 1 C px 12 0.361327 2 N px 3 -0.295393 1 C px 19 -0.183772 3 H s 18 -0.162275 2 N pz 9 -0.160747 1 C pz Vector 9 Occ=0.000000D+00 E= 2.635735D-02 MO Center= -5.7D-02, -1.4D-02, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664677 1 C py 17 -0.622884 2 N py 13 -0.395479 2 N py 4 0.387204 1 C py Vector 10 Occ=0.000000D+00 E= 1.642161D-01 MO Center= 2.0D-02, 2.1D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.790882 3 H s 6 -1.478185 1 C s 9 0.691314 1 C pz 7 -0.635041 1 C px 18 -0.373962 2 N pz 5 0.300318 1 C pz 16 0.277074 2 N px 15 0.249700 2 N s 3 -0.208055 1 C px 14 -0.163545 2 N pz Vector 11 Occ=0.000000D+00 E= 3.463533D-01 MO Center= -1.6D-01, -2.7D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.537933 2 N s 9 -2.241291 1 C pz 6 -1.718071 1 C s 18 -0.961900 2 N pz 20 -0.964942 3 H s 7 -0.884498 1 C px 16 -0.603587 2 N px Vector 12 Occ=0.000000D+00 E= 6.966676D-01 MO Center= -3.1D-01, -4.8D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058525 1 C py 4 1.040534 1 C py 7 0.151273 1 C px Vector 13 Occ=0.000000D+00 E= 7.252733D-01 MO Center= -5.8D-01, -8.8D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.016848 1 C px 7 -0.947479 1 C px 9 0.801772 1 C pz 20 0.541327 3 H s 15 -0.412279 2 N s 16 0.264896 2 N px 6 0.240198 1 C s 18 0.224547 2 N pz 5 -0.171605 1 C pz 2 -0.161303 1 C s Vector 14 Occ=0.000000D+00 E= 8.090946D-01 MO Center= -2.6D-01, -4.0D-02, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.253630 1 C pz 19 0.902406 3 H s 5 -0.615451 1 C pz 6 -0.609645 1 C s 14 -0.261963 2 N pz 18 -0.253580 2 N pz 3 -0.224852 1 C px 15 -0.221546 2 N s 12 0.200552 2 N px Vector 15 Occ=0.000000D+00 E= 9.266449D-01 MO Center= 6.4D-02, 4.3D-03, -4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.072573 1 C s 20 -1.039677 3 H s 18 1.028798 2 N pz 5 0.912541 1 C pz 19 0.775755 3 H s 15 -0.711477 2 N s 16 0.379743 2 N px 2 0.336877 1 C s 9 -0.321549 1 C pz 7 0.208528 1 C px Vector 16 Occ=0.000000D+00 E= 1.130879D+00 MO Center= 2.6D-01, 2.9D-02, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179207 2 N py 13 -1.031860 2 N py 8 -0.455682 1 C py 16 -0.168520 2 N px Vector 17 Occ=0.000000D+00 E= 1.140623D+00 MO Center= 4.3D-01, 5.3D-02, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.990300 2 N px 12 -0.899434 2 N px 6 0.770937 1 C s 14 -0.532521 2 N pz 18 0.501794 2 N pz 9 0.496985 1 C pz 2 -0.342324 1 C s 15 -0.339685 2 N s 5 -0.276076 1 C pz center of mass -------------- x = 0.01385626 y = -0.01017375 z = -0.03454009 moments of inertia (a.u.) ------------------ 33.597829923188 -0.906768446230 -12.887490946638 -0.906768446230 40.192113800350 -1.703734314172 -12.887490946638 -1.703734314172 6.839407193300 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.064559 -0.125553 -0.125553 0.186547 1 0 1 0 -0.005229 0.066147 0.066147 -0.137524 1 0 0 1 -0.969432 0.481310 0.481310 -1.932052 2 2 0 0 -8.681720 -6.021187 -6.021187 3.360655 2 1 1 0 -0.020660 -0.236050 -0.236050 0.451441 2 1 0 1 -0.564022 -3.500057 -3.500057 6.436092 2 0 2 0 -8.517910 -4.290292 -4.290292 0.062674 2 0 1 1 -0.074071 -0.465364 -0.465364 0.856657 2 0 0 2 -7.208556 -14.140825 -14.140825 21.073094 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.534635 -0.084695 -0.971533 -0.046039 -0.006666 0.020971 2 N 0.484863 0.052962 0.978340 0.017966 0.002647 -0.019244 3 H 0.000315 -0.000084 -2.951235 0.028072 0.004019 -0.001727 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 4 energy= -92.885091 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 254.2 Time prior to 1st pass: 254.2 #quartets = 3.070D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302179 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611494 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8690738836 -1.16D+02 7.82D-04 2.25D-04 254.4 d= 0,ls=0.0,diis 2 -92.8691195509 -4.57D-05 2.05D-04 8.33D-06 254.4 d= 0,ls=0.0,diis 3 -92.8691152197 4.33D-06 1.56D-04 5.06D-05 254.4 d= 0,ls=0.0,diis 4 -92.8691207744 -5.55D-06 1.70D-05 3.07D-07 254.5 d= 0,ls=0.0,diis 5 -92.8691208122 -3.78D-08 3.45D-06 5.50D-09 254.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8691208130 -8.21D-10 8.99D-07 4.35D-10 254.6 d= 0,ls=0.0,diis 7 -92.8691208131 -7.25D-11 1.36D-07 2.51D-12 254.6 Total DFT energy = -92.869120813061 One electron energy = -171.438596594798 Coulomb energy = 67.506152160878 Exchange-Corr. energy = -12.524846109433 Nuclear repulsion energy = 23.588169730293 Numeric. integr. density = 13.999999180789 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428907D+01 MO Center= 3.2D-01, 3.5D-02, 4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.018256D+01 MO Center= -3.8D-01, -6.0D-02, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984678 1 C s Vector 3 Occ=2.000000D+00 E=-9.515609D-01 MO Center= 5.0D-02, -1.1D-03, 3.1D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532181 2 N s 11 0.193745 2 N s 10 -0.191506 2 N s 2 0.175689 1 C s 6 0.165346 1 C s 14 -0.159344 2 N pz 1 -0.153774 1 C s 5 0.153166 1 C pz Vector 4 Occ=2.000000D+00 E=-5.681738D-01 MO Center= -1.7D-01, -2.7D-02, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.431365 1 C s 15 -0.343484 2 N s 5 -0.299097 1 C pz 19 0.274286 3 H s 20 0.174792 3 H s 9 -0.155687 1 C pz Vector 5 Occ=2.000000D+00 E=-3.885746D-01 MO Center= 2.3D-01, 2.4D-02, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467094 2 N s 12 0.350218 2 N px 16 0.307746 2 N px 6 -0.265618 1 C s 5 -0.214211 1 C pz 7 0.172091 1 C px Vector 6 Occ=2.000000D+00 E=-3.653831D-01 MO Center= 2.5D-03, -7.9D-03, 1.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.383050 2 N py 4 0.348083 1 C py 17 0.349003 2 N py 8 0.313750 1 C py Vector 7 Occ=2.000000D+00 E=-3.454910D-01 MO Center= -7.4D-02, -2.0D-02, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411804 2 N pz 18 0.357082 2 N pz 3 -0.332683 1 C px 15 0.319231 2 N s 7 -0.252694 1 C px 6 0.176427 1 C s Vector 8 Occ=0.000000D+00 E=-6.567685D-02 MO Center= -1.5D-01, -2.7D-02, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680709 1 C s 20 -0.587040 3 H s 16 0.427676 2 N px 12 0.341432 2 N px 7 -0.309360 1 C px 3 -0.269421 1 C px 18 -0.230923 2 N pz 19 -0.202426 3 H s 14 -0.165261 2 N pz Vector 9 Occ=0.000000D+00 E= 2.428968D-02 MO Center= -9.6D-02, -2.1D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662772 1 C py 17 -0.613782 2 N py 4 0.392528 1 C py 13 -0.392976 2 N py Vector 10 Occ=0.000000D+00 E= 1.612589D-01 MO Center= -9.3D-03, -2.8D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.754236 3 H s 6 -1.248568 1 C s 9 0.846242 1 C pz 7 -0.617876 1 C px 18 -0.361007 2 N pz 5 0.337661 1 C pz 16 0.274371 2 N px 3 -0.213691 1 C px 14 -0.150216 2 N pz Vector 11 Occ=0.000000D+00 E= 3.417380D-01 MO Center= -3.8D-01, -6.0D-02, -4.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.435970 2 N s 6 -1.969604 1 C s 9 -1.834221 1 C pz 7 -1.184143 1 C px 18 -0.863614 2 N pz 16 -0.703249 2 N px 20 -0.349005 3 H s 8 -0.159853 1 C py Vector 12 Occ=0.000000D+00 E= 6.980551D-01 MO Center= -4.1D-01, -6.4D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057994 1 C py 4 1.040358 1 C py 7 0.151307 1 C px Vector 13 Occ=0.000000D+00 E= 7.349727D-01 MO Center= -6.9D-01, -1.1D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.979927 1 C px 7 -0.946737 1 C px 9 0.889885 1 C pz 20 0.525028 3 H s 15 -0.310737 2 N s 5 -0.287095 1 C pz 16 0.284513 2 N px 2 -0.165455 1 C s 6 0.151241 1 C s Vector 14 Occ=0.000000D+00 E= 8.329122D-01 MO Center= -1.6D-01, -2.7D-02, -8.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.938893 3 H s 6 -0.809685 1 C s 9 0.738296 1 C pz 5 -0.567074 1 C pz 18 -0.420923 2 N pz 3 -0.361784 1 C px 16 -0.338525 2 N px 14 -0.257004 2 N pz 15 0.254098 2 N s 20 -0.198055 3 H s Vector 15 Occ=0.000000D+00 E= 8.854421D-01 MO Center= 1.5D-02, -2.7D-03, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.138622 3 H s 6 -0.973316 1 C s 5 -0.916176 1 C pz 19 -0.782352 3 H s 18 -0.774862 2 N pz 9 0.548548 1 C pz 15 0.527426 2 N s 16 -0.419286 2 N px 2 -0.271893 1 C s 3 -0.214680 1 C px Vector 16 Occ=0.000000D+00 E= 1.126684D+00 MO Center= 3.2D-01, 3.6D-02, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177881 2 N py 13 -1.030959 2 N py 8 -0.455608 1 C py 16 -0.168453 2 N px Vector 17 Occ=0.000000D+00 E= 1.135114D+00 MO Center= 5.0D-01, 6.1D-02, 5.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.956405 2 N px 12 -0.854923 2 N px 6 0.785969 1 C s 18 0.688795 2 N pz 14 -0.638545 2 N pz 9 0.437538 1 C pz 15 -0.392789 2 N s 5 -0.244930 1 C pz 2 -0.195347 1 C s center of mass -------------- x = -0.00949550 y = -0.01621945 z = -0.09723664 moments of inertia (a.u.) ------------------ 29.133149808367 -1.514593541059 -15.042974269856 -1.514593541059 40.061990379807 -2.001601211632 -15.042974269856 -2.001601211632 11.341331532271 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.056688 0.036166 0.036166 -0.129019 1 0 1 0 -0.003405 0.107885 0.107885 -0.219176 1 0 0 1 -0.908242 0.935092 0.935092 -2.778427 2 2 0 0 -8.916696 -7.242456 -7.242456 5.568216 2 1 1 0 -0.042840 -0.401078 -0.401078 0.759317 2 1 0 1 -0.742194 -4.137493 -4.137493 7.532793 2 0 2 0 -8.589746 -4.348207 -4.348207 0.106669 2 0 1 1 -0.099928 -0.561008 -0.561008 1.022089 2 0 0 2 -7.089224 -12.999625 -12.999625 18.910027 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.716767 -0.112988 -0.943473 -0.057891 -0.008494 0.041559 2 N 0.595901 0.065543 0.833336 0.018870 0.002829 -0.025196 3 H 0.000275 -0.000050 -2.950938 0.039021 0.005665 -0.016363 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 5 energy= -92.869121 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 254.8 Time prior to 1st pass: 254.9 #quartets = 3.071D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302171 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611454 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8495192157 -1.16D+02 9.76D-04 3.37D-04 255.0 d= 0,ls=0.0,diis 2 -92.8495855981 -6.64D-05 3.47D-04 2.21D-05 255.0 d= 0,ls=0.0,diis 3 -92.8495720830 1.35D-05 2.67D-04 1.49D-04 255.1 d= 0,ls=0.0,diis 4 -92.8495884858 -1.64D-05 2.47D-05 3.74D-07 255.1 d= 0,ls=0.0,diis 5 -92.8495885383 -5.25D-08 6.21D-06 2.15D-08 255.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8495885417 -3.40D-09 1.15D-06 6.36D-10 255.2 d= 0,ls=0.0,diis 7 -92.8495885418 -1.06D-10 1.81D-07 4.34D-12 255.2 Total DFT energy = -92.849588541815 One electron energy = -171.255588814333 Coulomb energy = 67.403452779852 Exchange-Corr. energy = -12.507111846317 Nuclear repulsion energy = 23.509659338983 Numeric. integr. density = 14.000000066570 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429333D+01 MO Center= 3.8D-01, 4.1D-02, 3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984746 2 N s Vector 2 Occ=2.000000D+00 E=-1.018478D+01 MO Center= -4.5D-01, -7.2D-02, -4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984738 1 C s Vector 3 Occ=2.000000D+00 E=-9.595465D-01 MO Center= 6.0D-02, -1.8D-03, -1.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524814 2 N s 11 0.193572 2 N s 10 -0.191026 2 N s 2 0.174922 1 C s 3 0.159709 1 C px 6 0.159315 1 C s 1 -0.152462 1 C s Vector 4 Occ=2.000000D+00 E=-5.468973D-01 MO Center= -1.8D-01, -3.0D-02, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.438684 1 C s 15 -0.399768 2 N s 5 -0.289849 1 C pz 19 0.261743 3 H s 20 0.188126 3 H s 9 -0.158640 1 C pz Vector 5 Occ=2.000000D+00 E=-3.954620D-01 MO Center= 2.6D-01, 2.5D-02, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469105 2 N s 12 0.358127 2 N px 16 0.313571 2 N px 6 -0.301103 1 C s 5 -0.216093 1 C pz 7 0.150046 1 C px Vector 6 Occ=2.000000D+00 E=-3.680948D-01 MO Center= 1.6D-02, -8.1D-03, -4.5D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.387470 2 N py 17 0.356954 2 N py 4 0.343073 1 C py 8 0.305793 1 C py Vector 7 Occ=2.000000D+00 E=-3.408526D-01 MO Center= -9.5D-02, -2.5D-02, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.403469 2 N pz 18 0.363907 2 N pz 3 -0.347303 1 C px 15 0.283248 2 N s 6 0.272234 1 C s 7 -0.238597 1 C px Vector 8 Occ=0.000000D+00 E=-8.257650D-02 MO Center= -9.8D-02, -2.2D-02, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.645650 1 C s 20 -0.588305 3 H s 16 0.374822 2 N px 12 0.304733 2 N px 18 -0.303351 2 N pz 7 -0.252879 1 C px 3 -0.238958 1 C px 14 -0.233754 2 N pz 19 -0.218869 3 H s Vector 9 Occ=0.000000D+00 E= 2.464731D-02 MO Center= -1.2D-01, -2.7D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664470 1 C py 17 -0.606991 2 N py 4 0.398056 1 C py 13 -0.390184 2 N py Vector 10 Occ=0.000000D+00 E= 1.411898D-01 MO Center= -6.2D-02, -1.2D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.567555 3 H s 6 -0.965117 1 C s 9 0.926575 1 C pz 7 -0.527554 1 C px 5 0.371806 1 C pz 18 -0.355355 2 N pz 16 0.257199 2 N px 3 -0.203476 1 C px Vector 11 Occ=0.000000D+00 E= 3.447919D-01 MO Center= -5.4D-01, -8.3D-02, -5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.399666 2 N s 6 2.186207 1 C s 7 1.485492 1 C px 9 1.442308 1 C pz 16 0.805176 2 N px 18 0.756222 2 N pz 8 0.201758 1 C py Vector 12 Occ=0.000000D+00 E= 6.990936D-01 MO Center= -4.9D-01, -7.7D-02, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056980 1 C py 4 1.039779 1 C py 7 0.150344 1 C px Vector 13 Occ=0.000000D+00 E= 7.427690D-01 MO Center= -7.9D-01, -1.2D-01, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.940834 1 C px 7 -0.932505 1 C px 9 0.917811 1 C pz 20 0.563306 3 H s 5 -0.423306 1 C pz 16 0.273406 2 N px 2 -0.180760 1 C s 15 -0.179197 2 N s Vector 14 Occ=0.000000D+00 E= 8.507175D-01 MO Center= -5.9D-02, -1.5D-02, -5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.081961 1 C s 20 -1.063756 3 H s 5 0.941765 1 C pz 9 -0.697630 1 C pz 18 0.663064 2 N pz 19 0.602044 3 H s 16 0.552755 2 N px 15 -0.520930 2 N s 3 0.421929 1 C px 2 0.167862 1 C s Vector 15 Occ=0.000000D+00 E= 8.653649D-01 MO Center= -4.3D-03, -4.2D-03, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.091966 3 H s 6 -0.725763 1 C s 20 -0.577319 3 H s 15 0.496964 2 N s 16 -0.460311 2 N px 18 -0.404126 2 N pz 5 -0.382659 1 C pz 9 0.349172 1 C pz 3 -0.328094 1 C px 7 -0.259036 1 C px Vector 16 Occ=0.000000D+00 E= 1.122864D+00 MO Center= 3.9D-01, 4.3D-02, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179295 2 N py 13 -1.030122 2 N py 8 -0.460827 1 C py 16 -0.167741 2 N px Vector 17 Occ=0.000000D+00 E= 1.129685D+00 MO Center= 4.6D-01, 5.1D-02, 6.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.160689 2 N pz 14 -0.961485 2 N pz 6 0.554905 1 C s 16 0.542673 2 N px 12 -0.443274 2 N px 7 0.424728 1 C px 15 -0.405977 2 N s 3 -0.189234 1 C px 9 0.158070 1 C pz 5 -0.156383 1 C pz center of mass -------------- x = -0.00799263 y = -0.01981603 z = -0.15450915 moments of inertia (a.u.) ------------------ 23.816598948265 -2.190585443193 -15.702646617379 -2.190585443193 39.649448916524 -2.078017830699 -15.702646617379 -2.078017830699 16.428542898431 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.047718 0.030585 0.030585 -0.108889 1 0 1 0 -0.001203 0.133306 0.133306 -0.267816 1 0 0 1 -0.844469 1.353536 1.353536 -3.551542 2 2 0 0 -9.251912 -8.658663 -8.658663 8.065414 2 1 1 0 -0.077941 -0.587643 -0.587643 1.097345 2 1 0 1 -0.898547 -4.382669 -4.382669 7.866790 2 0 2 0 -8.665825 -4.410021 -4.410021 0.154217 2 0 1 1 -0.122696 -0.601593 -0.601593 1.080490 2 0 0 2 -6.912808 -11.656590 -11.656590 16.400372 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.859128 -0.136112 -0.875658 -0.054673 -0.008241 0.070284 2 N 0.720794 0.078429 0.664730 0.006808 0.001229 -0.039452 3 H 0.000325 -0.000144 -2.950702 0.047865 0.007012 -0.030832 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 6 energy= -92.849589 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 255.5 Time prior to 1st pass: 255.5 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302164 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611403 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8276704249 -1.16D+02 1.15D-03 4.37D-04 255.7 d= 0,ls=0.0,diis 2 -92.8277579138 -8.75D-05 4.16D-04 3.04D-05 255.7 d= 0,ls=0.0,diis 3 -92.8277396402 1.83D-05 3.21D-04 2.01D-04 255.7 d= 0,ls=0.0,diis 4 -92.8277618600 -2.22D-05 3.76D-05 7.50D-07 255.8 d= 0,ls=0.0,diis 5 -92.8277619643 -1.04D-07 1.02D-05 6.69D-08 255.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8277619750 -1.07D-08 1.39D-06 5.73D-10 255.9 d= 0,ls=0.0,diis 7 -92.8277619751 -1.19D-10 2.41D-07 7.56D-12 255.9 Total DFT energy = -92.827761975079 One electron energy = -170.919730548199 Coulomb energy = 67.217711560587 Exchange-Corr. energy = -12.484806279262 Nuclear repulsion energy = 23.359063291795 Numeric. integr. density = 13.999999350958 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429944D+01 MO Center= 4.4D-01, 4.7D-02, 2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984758 2 N s Vector 2 Occ=2.000000D+00 E=-1.018820D+01 MO Center= -5.2D-01, -8.3D-02, -4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984785 1 C s Vector 3 Occ=2.000000D+00 E=-9.672874D-01 MO Center= 6.7D-02, -2.9D-03, -5.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524513 2 N s 11 0.192802 2 N s 10 -0.190855 2 N s 3 0.180798 1 C px 2 0.173055 1 C s 12 -0.153442 2 N px 6 0.151187 1 C s 1 -0.150279 1 C s Vector 4 Occ=2.000000D+00 E=-5.254925D-01 MO Center= -1.7D-01, -3.1D-02, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.447094 2 N s 6 0.433421 1 C s 5 -0.276971 1 C pz 19 0.247315 3 H s 20 0.204912 3 H s 9 -0.164225 1 C pz Vector 5 Occ=2.000000D+00 E=-4.038392D-01 MO Center= 2.8D-01, 2.7D-02, 7.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481018 2 N s 12 0.358104 2 N px 6 -0.338611 1 C s 16 0.307455 2 N px 5 -0.213513 1 C pz Vector 6 Occ=2.000000D+00 E=-3.705871D-01 MO Center= 3.2D-02, -8.1D-03, -2.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.392341 2 N py 17 0.366432 2 N py 4 0.337092 1 C py 8 0.297365 1 C py Vector 7 Occ=2.000000D+00 E=-3.355981D-01 MO Center= -1.6D-01, -3.5D-02, 4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.379277 1 C s 14 -0.370960 2 N pz 3 0.362993 1 C px 18 -0.353241 2 N pz 15 -0.223176 2 N s 7 0.219746 1 C px Vector 8 Occ=0.000000D+00 E=-9.553564D-02 MO Center= -3.6D-02, -1.4D-02, -5.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.609917 3 H s 6 0.591410 1 C s 18 -0.370583 2 N pz 16 0.308334 2 N px 14 -0.293911 2 N pz 12 0.253964 2 N px 19 -0.235221 3 H s 3 -0.203098 1 C px 7 -0.204103 1 C px Vector 9 Occ=0.000000D+00 E= 2.351984D-02 MO Center= -1.6D-01, -3.4D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.663167 1 C py 17 -0.596883 2 N py 4 0.405320 1 C py 13 -0.387016 2 N py Vector 10 Occ=0.000000D+00 E= 1.088797D-01 MO Center= -1.4D-01, -2.5D-02, -9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.303208 3 H s 9 0.920670 1 C pz 6 -0.705947 1 C s 7 -0.419357 1 C px 5 0.402915 1 C pz 18 -0.363139 2 N pz 16 0.212288 2 N px 3 -0.182549 1 C px 14 -0.161516 2 N pz Vector 11 Occ=0.000000D+00 E= 3.532024D-01 MO Center= -6.3D-01, -9.8D-02, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.375303 2 N s 6 2.295153 1 C s 7 1.732157 1 C px 9 1.085811 1 C pz 16 0.917094 2 N px 18 0.622416 2 N pz 20 -0.421768 3 H s 8 0.235795 1 C py Vector 12 Occ=0.000000D+00 E= 7.004937D-01 MO Center= -5.7D-01, -8.9D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056432 1 C py 4 1.038905 1 C py Vector 13 Occ=0.000000D+00 E= 7.472184D-01 MO Center= -8.2D-01, -1.3D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.014708 1 C pz 7 -0.847274 1 C px 3 0.836166 1 C px 20 0.737019 3 H s 5 -0.616117 1 C pz 16 0.231576 2 N px 2 -0.186020 1 C s Vector 14 Occ=0.000000D+00 E= 8.261485D-01 MO Center= -1.3D-01, -2.6D-02, -5.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.006589 1 C s 20 -0.938351 3 H s 5 0.785632 1 C pz 3 0.656189 1 C px 16 0.607634 2 N px 19 0.596511 3 H s 9 -0.589772 1 C pz 18 0.480151 2 N pz 15 -0.446243 2 N s Vector 15 Occ=0.000000D+00 E= 8.806520D-01 MO Center= 3.1D-02, -2.2D-04, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.099600 3 H s 6 -0.702242 1 C s 15 0.699397 2 N s 20 -0.677496 3 H s 16 -0.605871 2 N px 18 -0.480549 2 N pz 7 -0.440177 1 C px 5 -0.426291 1 C pz 9 0.297467 1 C pz 3 -0.278509 1 C px Vector 16 Occ=0.000000D+00 E= 1.111464D+00 MO Center= 3.8D-01, 3.8D-02, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.230750 2 N pz 14 -1.019938 2 N pz 7 0.449440 1 C px 15 -0.250339 2 N s 6 0.245151 1 C s 9 -0.235207 1 C pz 12 0.174169 2 N px 19 -0.156541 3 H s Vector 17 Occ=0.000000D+00 E= 1.117749D+00 MO Center= 4.4D-01, 4.8D-02, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.179385 2 N py 13 -1.029037 2 N py 8 -0.464524 1 C py 16 -0.166567 2 N px center of mass -------------- x = -0.00995786 y = -0.02407440 z = -0.20095094 moments of inertia (a.u.) ------------------ 18.640033801503 -2.883877543300 -14.796698832342 -2.883877543300 39.521089521086 -1.941170192847 -14.796698832342 -1.941170192847 21.664034240817 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026488 0.054523 0.054523 -0.135535 1 0 1 0 0.002628 0.164003 0.164003 -0.325378 1 0 0 1 -0.782086 1.698155 1.698155 -4.178395 2 2 0 0 -9.676946 -10.156754 -10.156754 10.636562 2 1 1 0 -0.122834 -0.783949 -0.783949 1.445064 2 1 0 1 -0.971949 -4.198027 -4.198027 7.424105 2 0 2 0 -8.762932 -4.483246 -4.483246 0.203560 2 0 1 1 -0.134912 -0.585541 -0.585541 1.036170 2 0 0 2 -6.702113 -10.345043 -10.345043 13.987973 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.987412 -0.157445 -0.775377 -0.045555 -0.007101 0.081987 2 N 0.826928 0.088501 0.489197 -0.004505 -0.000305 -0.040649 3 H 0.000443 -0.000215 -2.950512 0.050060 0.007407 -0.041338 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 7 energy= -92.827762 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 256.1 Time prior to 1st pass: 256.1 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302154 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611363 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8060780027 -1.16D+02 1.29D-03 5.11D-04 256.3 d= 0,ls=0.0,diis 2 -92.8061850796 -1.07D-04 4.39D-04 3.28D-05 256.4 d= 0,ls=0.0,diis 3 -92.8061671327 1.79D-05 3.38D-04 2.03D-04 256.4 d= 0,ls=0.0,diis 4 -92.8061894549 -2.23D-05 5.01D-05 1.22D-06 256.5 d= 0,ls=0.0,diis 5 -92.8061896266 -1.72D-07 1.36D-05 1.19D-07 256.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8061896467 -2.01D-08 1.61D-06 5.25D-10 256.6 d= 0,ls=0.0,diis 7 -92.8061896468 -1.27D-10 3.07D-07 1.18D-11 256.6 Total DFT energy = -92.806189646829 One electron energy = -170.500652889095 Coulomb energy = 66.987678387326 Exchange-Corr. energy = -12.461855629647 Nuclear repulsion energy = 23.168640484587 Numeric. integr. density = 14.000000369879 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430627D+01 MO Center= 4.7D-01, 5.0D-02, 1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984732 2 N s Vector 2 Occ=2.000000D+00 E=-1.019197D+01 MO Center= -5.9D-01, -9.4D-02, -3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984797 1 C s Vector 3 Occ=2.000000D+00 E=-9.743982D-01 MO Center= 6.5D-02, -5.0D-03, -8.5D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529689 2 N s 3 0.195482 1 C px 10 -0.191084 2 N s 11 0.191794 2 N s 2 0.170458 1 C s 12 -0.168955 2 N px Vector 4 Occ=2.000000D+00 E=-5.046696D-01 MO Center= -1.4D-01, -2.8D-02, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474716 2 N s 6 -0.410764 1 C s 5 0.262098 1 C pz 19 -0.232352 3 H s 20 -0.224426 3 H s 9 0.171215 1 C pz 14 0.164629 2 N pz Vector 5 Occ=2.000000D+00 E=-4.142721D-01 MO Center= 3.0D-01, 2.8D-02, -1.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499362 2 N s 6 -0.377342 1 C s 12 0.350005 2 N px 16 0.288853 2 N px 5 -0.200139 1 C pz 20 0.154338 3 H s Vector 6 Occ=2.000000D+00 E=-3.728448D-01 MO Center= 4.4D-02, -8.4D-03, -3.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.397330 2 N py 17 0.376525 2 N py 4 0.330702 1 C py 8 0.288714 1 C py Vector 7 Occ=2.000000D+00 E=-3.298137D-01 MO Center= -2.6D-01, -5.1D-02, -2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483998 1 C s 3 -0.377172 1 C px 18 0.318857 2 N pz 14 0.316491 2 N pz 12 0.208755 2 N px 7 -0.199249 1 C px 16 0.184915 2 N px 15 0.153750 2 N s Vector 8 Occ=0.000000D+00 E=-1.045194D-01 MO Center= 2.8D-02, -4.9D-03, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.659532 3 H s 6 -0.522160 1 C s 18 0.420821 2 N pz 14 0.336677 2 N pz 19 0.253796 3 H s 16 -0.229785 2 N px 12 -0.192496 2 N px 3 0.160614 1 C px 7 0.158231 1 C px Vector 9 Occ=0.000000D+00 E= 2.171620D-02 MO Center= -2.0D-01, -4.1D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.660007 1 C py 17 -0.585109 2 N py 4 0.413587 1 C py 13 -0.383470 2 N py Vector 10 Occ=0.000000D+00 E= 7.112060D-02 MO Center= -2.3D-01, -4.2D-02, -6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010562 3 H s 9 0.870632 1 C pz 6 -0.484583 1 C s 5 0.432754 1 C pz 18 -0.385110 2 N pz 7 -0.318872 1 C px 14 -0.191401 2 N pz 3 -0.154005 1 C px 16 0.150702 2 N px Vector 11 Occ=0.000000D+00 E= 3.643038D-01 MO Center= -6.9D-01, -1.1D-01, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.352787 2 N s 6 2.313451 1 C s 7 1.911745 1 C px 16 1.023113 2 N px 9 0.766717 1 C pz 20 -0.541462 3 H s 18 0.455311 2 N pz 8 0.261052 1 C py 12 0.174175 2 N px Vector 12 Occ=0.000000D+00 E= 7.023149D-01 MO Center= -6.3D-01, -1.0D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056155 1 C py 4 1.037672 1 C py Vector 13 Occ=0.000000D+00 E= 7.417453D-01 MO Center= -7.0D-01, -1.1D-01, -2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.107244 1 C pz 20 0.947292 3 H s 5 -0.780303 1 C pz 7 -0.643302 1 C px 3 0.624218 1 C px 19 -0.379175 3 H s 16 0.177287 2 N px Vector 14 Occ=0.000000D+00 E= 8.166659D-01 MO Center= -2.9D-01, -5.2D-02, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.009836 1 C s 3 0.924598 1 C px 16 0.754284 2 N px 5 0.617962 1 C pz 20 -0.568249 3 H s 15 -0.505921 2 N s 9 -0.434059 1 C pz 18 0.387275 2 N pz 19 0.328011 3 H s 7 -0.258536 1 C px Vector 15 Occ=0.000000D+00 E= 8.741914D-01 MO Center= -7.2D-02, -1.4D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.150111 3 H s 20 -0.853537 3 H s 15 0.680434 2 N s 7 -0.582083 1 C px 16 -0.516584 2 N px 18 -0.442714 2 N pz 5 -0.399249 1 C pz 6 -0.395181 1 C s 9 0.322059 1 C pz 2 -0.234982 1 C s Vector 16 Occ=0.000000D+00 E= 1.096113D+00 MO Center= 4.5D-01, 4.6D-02, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.134645 2 N pz 14 -1.006665 2 N pz 9 -0.348565 1 C pz 7 0.324834 1 C px 16 -0.312992 2 N px 6 0.289342 1 C s 12 0.260217 2 N px 2 -0.163177 1 C s Vector 17 Occ=0.000000D+00 E= 1.112049D+00 MO Center= 4.8D-01, 5.1D-02, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.178620 2 N py 13 -1.027824 2 N py 8 -0.467503 1 C py 16 -0.165428 2 N px center of mass -------------- x = -0.02686049 y = -0.02981693 z = -0.22822173 moments of inertia (a.u.) ------------------ 14.131574686031 -3.529989415127 -12.295786234994 -3.529989415127 39.632579529160 -1.596256296265 -12.295786234994 -1.596256296265 26.461629890516 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.005348 0.184602 0.184602 -0.363855 1 0 1 0 0.007719 0.205311 0.205311 -0.402902 1 0 0 1 -0.734271 1.906060 1.906060 -4.546391 2 2 0 0 -10.150390 -11.574778 -11.574778 12.999167 2 1 1 0 -0.174513 -0.975097 -0.975097 1.775681 2 1 0 1 -0.919616 -3.574510 -3.574510 6.229404 2 0 2 0 -8.869417 -4.560783 -4.560783 0.252150 2 0 1 1 -0.130956 -0.510567 -0.510567 0.890178 2 0 0 2 -6.464958 -9.156148 -9.156148 11.847338 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.107697 -0.177641 -0.636988 -0.029405 -0.004876 0.078930 2 N 0.897393 0.094726 0.317994 -0.014174 -0.001705 -0.029970 3 H 0.000575 -0.000132 -2.950419 0.043580 0.006581 -0.048960 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.806190 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 256.9 Time prior to 1st pass: 256.9 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302143 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611302 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7895867319 -1.16D+02 1.40D-03 5.47D-04 257.2 d= 0,ls=0.0,diis 2 -92.7897091779 -1.22D-04 3.89D-04 2.65D-05 257.2 d= 0,ls=0.0,diis 3 -92.7896973505 1.18D-05 2.96D-04 1.42D-04 257.3 d= 0,ls=0.0,diis 4 -92.7897130576 -1.57D-05 5.40D-05 1.23D-06 257.3 d= 0,ls=0.0,diis 5 -92.7897132193 -1.62D-07 1.66D-05 1.76D-07 257.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7897132509 -3.16D-08 1.88D-06 6.06D-10 257.4 d= 0,ls=0.0,diis 7 -92.7897132511 -1.54D-10 3.98D-07 1.97D-11 257.5 Total DFT energy = -92.789713251058 One electron energy = -169.987350976445 Coulomb energy = 66.710584910072 Exchange-Corr. energy = -12.440712512876 Nuclear repulsion energy = 22.927765328191 Numeric. integr. density = 14.000000994701 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431340D+01 MO Center= 4.9D-01, 5.2D-02, 7.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984682 2 N s Vector 2 Occ=2.000000D+00 E=-1.019597D+01 MO Center= -6.4D-01, -1.0D-01, -2.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984783 1 C s Vector 3 Occ=2.000000D+00 E=-9.788889D-01 MO Center= 5.5D-02, -7.6D-03, -1.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538090 2 N s 3 0.202909 1 C px 10 -0.191495 2 N s 11 0.190603 2 N s 12 -0.179069 2 N px 2 0.167266 1 C s Vector 4 Occ=2.000000D+00 E=-4.862659D-01 MO Center= -9.7D-02, -2.4D-02, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474472 2 N s 6 -0.368702 1 C s 5 0.248675 1 C pz 20 -0.243724 3 H s 19 -0.220253 3 H s 14 0.203843 2 N pz 9 0.177859 1 C pz 18 0.166876 2 N pz Vector 5 Occ=2.000000D+00 E=-4.272475D-01 MO Center= 3.1D-01, 2.8D-02, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524385 2 N s 6 -0.419725 1 C s 12 0.333931 2 N px 16 0.259947 2 N px 20 0.173640 3 H s 5 -0.171393 1 C pz 2 -0.156323 1 C s Vector 6 Occ=2.000000D+00 E=-3.738664D-01 MO Center= 4.9D-02, -9.2D-03, -5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.401815 2 N py 17 0.386860 2 N py 4 0.324044 1 C py 8 0.281309 1 C py Vector 7 Occ=2.000000D+00 E=-3.237862D-01 MO Center= -3.8D-01, -6.9D-02, -6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.570893 1 C s 3 -0.387355 1 C px 12 0.262680 2 N px 18 0.260160 2 N pz 16 0.250223 2 N px 14 0.244840 2 N pz 7 -0.183665 1 C px Vector 8 Occ=0.000000D+00 E=-1.083719D-01 MO Center= 8.1D-02, 3.3D-03, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.728541 3 H s 18 0.447987 2 N pz 6 -0.437104 1 C s 14 0.356634 2 N pz 19 0.272923 3 H s Vector 9 Occ=0.000000D+00 E= 1.821287D-02 MO Center= -2.4D-01, -4.8D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653776 1 C py 17 -0.571352 2 N py 4 0.422323 1 C py 13 -0.379646 2 N py Vector 10 Occ=0.000000D+00 E= 3.535428D-02 MO Center= -3.2D-01, -5.7D-02, -4.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.813265 1 C pz 20 0.724199 3 H s 5 0.456695 1 C pz 18 -0.416223 2 N pz 6 -0.309219 1 C s 14 -0.232811 2 N pz 7 -0.227024 1 C px Vector 11 Occ=0.000000D+00 E= 3.739988D-01 MO Center= -7.3D-01, -1.1D-01, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.306574 2 N s 6 2.258883 1 C s 7 2.011858 1 C px 16 1.104849 2 N px 20 -0.542901 3 H s 9 0.469696 1 C pz 8 0.275646 1 C py 18 0.265508 2 N pz 12 0.201880 2 N px 17 0.151297 2 N py Vector 12 Occ=0.000000D+00 E= 7.046717D-01 MO Center= -6.9D-01, -1.1D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056373 1 C py 4 1.036405 1 C py Vector 13 Occ=0.000000D+00 E= 7.307365D-01 MO Center= -5.7D-01, -9.3D-02, -3.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092796 1 C pz 20 1.037547 3 H s 5 -0.811932 1 C pz 19 -0.521768 3 H s 3 0.478411 1 C px 7 -0.457182 1 C px 16 0.196678 2 N px Vector 14 Occ=0.000000D+00 E= 8.029166D-01 MO Center= -3.5D-01, -6.3D-02, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.949841 1 C px 6 0.893824 1 C s 16 0.843242 2 N px 5 0.617197 1 C pz 15 -0.610596 2 N s 9 -0.510654 1 C pz 18 0.359413 2 N pz 7 -0.159702 1 C px 19 -0.152987 3 H s Vector 15 Occ=0.000000D+00 E= 8.647265D-01 MO Center= -3.2D-01, -4.9D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.107219 3 H s 20 -0.954882 3 H s 7 -0.646262 1 C px 15 0.428334 2 N s 3 0.396731 1 C px 18 -0.341525 2 N pz 9 0.320512 1 C pz 5 -0.298262 1 C pz 2 -0.254993 1 C s 12 0.155599 2 N px Vector 16 Occ=0.000000D+00 E= 1.087755D+00 MO Center= 4.3D-01, 4.2D-02, 6.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.047389 2 N pz 14 0.966836 2 N pz 2 0.496480 1 C s 6 -0.460357 1 C s 9 0.370526 1 C pz 16 0.342678 2 N px 12 -0.223289 2 N px 7 -0.192453 1 C px Vector 17 Occ=0.000000D+00 E= 1.105901D+00 MO Center= 5.0D-01, 5.2D-02, 7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175724 2 N py 13 -1.026721 2 N py 8 -0.467225 1 C py 16 -0.163967 2 N px center of mass -------------- x = -0.05729549 y = -0.03654348 z = -0.24635907 moments of inertia (a.u.) ------------------ 10.730355264222 -4.080926556477 -8.511811054074 -4.080926556477 40.075325824415 -1.080276730880 -8.511811054074 -1.080276730880 30.460553248108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.037370 0.406160 0.406160 -0.774951 1 0 1 0 0.012641 0.253185 0.253185 -0.493728 1 0 0 1 -0.707740 2.041690 2.041690 -4.791121 2 2 0 0 -10.614607 -12.804493 -12.804493 14.994380 2 1 1 0 -0.227134 -1.147867 -1.147867 2.068601 2 1 0 1 -0.718242 -2.581868 -2.581868 4.445494 2 0 2 0 -8.971188 -4.634052 -4.634052 0.296917 2 0 1 1 -0.106622 -0.384225 -0.384225 0.661828 2 0 0 2 -6.226106 -8.225352 -8.225352 10.224598 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.217886 -0.195973 -0.477660 -0.015375 -0.002781 0.060646 2 N 0.933113 0.097456 0.146477 -0.013515 -0.001818 -0.006415 3 H 0.000570 -0.000085 -2.950500 0.028890 0.004598 -0.054231 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 9 energy= -92.789713 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 257.8 Time prior to 1st pass: 257.8 #quartets = 3.073D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302131 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611241 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7817003027 -1.16D+02 1.47D-03 5.59D-04 258.2 d= 0,ls=0.0,diis 2 -92.7818318943 -1.32D-04 3.16D-04 1.98D-05 258.2 d= 0,ls=0.0,diis 3 -92.7818263788 5.52D-06 2.31D-04 7.97D-05 258.3 d= 0,ls=0.0,diis 4 -92.7818351466 -8.77D-06 5.45D-05 1.32D-06 258.3 d= 0,ls=0.0,diis 5 -92.7818353014 -1.55D-07 1.80D-05 1.94D-07 258.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7818353376 -3.62D-08 2.11D-06 9.06D-10 258.4 d= 0,ls=0.0,diis 7 -92.7818353378 -2.10D-10 4.68D-07 2.56D-11 258.5 Total DFT energy = -92.781835337839 One electron energy = -169.636545337847 Coulomb energy = 66.523640725957 Exchange-Corr. energy = -12.429780808313 Nuclear repulsion energy = 22.760850082364 Numeric. integr. density = 14.000001023928 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431747D+01 MO Center= 4.9D-01, 5.0D-02, -1.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984648 2 N s Vector 2 Occ=2.000000D+00 E=-1.019889D+01 MO Center= -6.9D-01, -1.1D-01, -1.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984747 1 C s Vector 3 Occ=2.000000D+00 E=-9.817935D-01 MO Center= 4.0D-02, -1.1D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547047 2 N s 3 0.204747 1 C px 10 -0.192086 2 N s 11 0.189315 2 N s 12 -0.184720 2 N px 2 0.164494 1 C s Vector 4 Occ=2.000000D+00 E=-4.708118D-01 MO Center= -6.1D-02, -2.0D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.379967 2 N s 20 -0.278472 3 H s 6 -0.257494 1 C s 14 0.252884 2 N pz 5 0.250112 1 C pz 18 0.226972 2 N pz 19 -0.222077 3 H s 9 0.186628 1 C pz Vector 5 Occ=2.000000D+00 E=-4.414949D-01 MO Center= 3.1D-01, 2.7D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601175 2 N s 6 -0.494103 1 C s 12 0.315664 2 N px 16 0.227488 2 N px 2 -0.174580 1 C s Vector 6 Occ=2.000000D+00 E=-3.741647D-01 MO Center= 4.5D-02, -1.1D-02, -7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.404669 2 N py 17 0.395025 2 N py 4 0.319193 1 C py 8 0.275678 1 C py Vector 7 Occ=2.000000D+00 E=-3.186007D-01 MO Center= -4.9D-01, -8.6D-02, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.630258 1 C s 3 -0.391774 1 C px 12 0.298548 2 N px 16 0.296264 2 N px 18 0.185230 2 N pz 7 -0.173826 1 C px 14 0.165143 2 N pz Vector 8 Occ=0.000000D+00 E=-1.053918D-01 MO Center= 8.4D-02, 5.4D-03, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.811321 3 H s 18 0.438151 2 N pz 6 -0.345363 1 C s 14 0.342305 2 N pz 19 0.290342 3 H s 15 -0.194348 2 N s 9 0.153506 1 C pz Vector 9 Occ=0.000000D+00 E= 9.089025D-03 MO Center= -3.7D-01, -6.8D-02, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.759001 1 C pz 18 -0.469101 2 N pz 5 0.464204 1 C pz 20 0.427433 3 H s 14 -0.287247 2 N pz 6 -0.174509 1 C s Vector 10 Occ=0.000000D+00 E= 1.569766D-02 MO Center= -2.8D-01, -5.6D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.648337 1 C py 17 -0.561175 2 N py 4 0.429384 1 C py 13 -0.376200 2 N py Vector 11 Occ=0.000000D+00 E= 3.809884D-01 MO Center= -7.5D-01, -1.2D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.261968 2 N s 6 2.184132 1 C s 7 2.049469 1 C px 16 1.150804 2 N px 20 -0.474409 3 H s 8 0.281716 1 C py 12 0.220093 2 N px 9 0.187456 1 C pz 17 0.158627 2 N py Vector 12 Occ=0.000000D+00 E= 7.069551D-01 MO Center= -7.4D-01, -1.2D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056788 1 C py 4 1.035142 1 C py Vector 13 Occ=0.000000D+00 E= 7.216434D-01 MO Center= -4.7D-01, -7.8D-02, -4.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.079998 3 H s 9 1.001776 1 C pz 5 -0.766039 1 C pz 19 -0.618052 3 H s 3 0.448977 1 C px 7 -0.364725 1 C px 16 0.277749 2 N px 15 -0.188771 2 N s Vector 14 Occ=0.000000D+00 E= 7.776712D-01 MO Center= -4.5D-01, -7.7D-02, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.812991 1 C px 16 0.734957 2 N px 9 -0.692202 1 C pz 5 0.684153 1 C pz 6 0.646408 1 C s 15 -0.549165 2 N s 19 -0.381371 3 H s 18 0.290294 2 N pz 20 0.182586 3 H s Vector 15 Occ=0.000000D+00 E= 8.655371D-01 MO Center= -4.3D-01, -6.8D-02, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.958100 3 H s 20 -0.906335 3 H s 3 0.671200 1 C px 7 -0.591894 1 C px 6 0.383578 1 C s 18 -0.336106 2 N pz 9 0.283288 1 C pz 5 -0.247160 1 C pz 15 0.226147 2 N s 12 0.206287 2 N px Vector 16 Occ=0.000000D+00 E= 1.087257D+00 MO Center= 2.7D-01, 2.0D-02, -8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.941827 2 N pz 14 -0.873859 2 N pz 2 -0.805001 1 C s 6 0.649481 1 C s 9 -0.345922 1 C pz 16 -0.345521 2 N px 12 0.187917 2 N px 20 -0.160507 3 H s 19 0.156936 3 H s Vector 17 Occ=0.000000D+00 E= 1.101374D+00 MO Center= 5.0D-01, 5.1D-02, -1.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.172873 2 N py 13 -1.026235 2 N py 8 -0.466788 1 C py 16 -0.162462 2 N px center of mass -------------- x = -0.09468120 y = -0.04445775 z = -0.26169685 moments of inertia (a.u.) ------------------ 8.670485455009 -4.444881935705 -3.716283845671 -4.444881935705 40.459433235994 -0.421339229515 -3.716283845671 -0.421339229515 33.010574921177 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.050299 0.665054 0.665054 -1.279810 1 0 1 0 0.015183 0.307895 0.307895 -0.600606 1 0 0 1 -0.708793 2.144636 2.144636 -4.998066 2 2 0 0 -10.972129 -13.645869 -13.645869 16.319610 2 1 1 0 -0.270345 -1.274749 -1.274749 2.279153 2 1 0 1 -0.379340 -1.285583 -1.285583 2.191827 2 0 2 0 -9.038414 -4.685250 -4.685250 0.332086 2 0 1 1 -0.062889 -0.215402 -0.215402 0.367914 2 0 0 2 -6.007093 -7.640474 -7.640474 9.273854 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.304012 -0.211461 -0.305799 0.000058 -0.000431 0.037892 2 N 0.934798 0.095462 -0.030375 -0.010185 -0.001657 0.021247 3 H 0.000679 -0.000076 -2.950647 0.010127 0.002088 -0.059139 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.781835 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 258.7 Time prior to 1st pass: 258.7 #quartets = 3.073D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302124 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611201 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7833663043 -1.15D+02 1.50D-03 5.57D-04 258.9 d= 0,ls=0.0,diis 2 -92.7835016813 -1.35D-04 2.24D-04 1.31D-05 258.9 d= 0,ls=0.0,diis 3 -92.7835010628 6.18D-07 1.56D-04 2.92D-05 258.9 d= 0,ls=0.0,diis 4 -92.7835041636 -3.10D-06 5.16D-05 1.86D-06 259.0 d= 0,ls=0.0,diis 5 -92.7835043665 -2.03D-07 1.57D-05 1.35D-07 259.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7835043922 -2.57D-08 2.35D-06 1.62D-09 259.0 d= 0,ls=0.0,diis 7 -92.7835043925 -3.29D-10 5.24D-07 3.10D-11 259.1 Total DFT energy = -92.783504392543 One electron energy = -169.456093030016 Coulomb energy = 66.432827460961 Exchange-Corr. energy = -12.427763106075 Nuclear repulsion energy = 22.667524282588 Numeric. integr. density = 14.000001765677 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431751D+01 MO Center= 4.8D-01, 4.7D-02, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984645 2 N s Vector 2 Occ=2.000000D+00 E=-1.020116D+01 MO Center= -7.2D-01, -1.2D-01, -6.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984706 1 C s Vector 3 Occ=2.000000D+00 E=-9.816809D-01 MO Center= 1.9D-02, -1.5D-02, -1.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556177 2 N s 3 0.201353 1 C px 10 -0.192870 2 N s 11 0.187995 2 N s 12 -0.185830 2 N px 2 0.162262 1 C s 16 -0.150488 2 N px Vector 4 Occ=2.000000D+00 E=-4.691042D-01 MO Center= 1.0D-01, 9.2D-04, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.313606 3 H s 14 0.298866 2 N pz 18 0.280254 2 N pz 19 -0.219449 3 H s 5 0.213644 1 C pz 6 0.159756 1 C s 12 -0.156162 2 N px Vector 5 Occ=2.000000D+00 E=-4.451088D-01 MO Center= 1.6D-01, 4.6D-03, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.693253 2 N s 6 -0.531381 1 C s 12 0.255628 2 N px 16 0.180733 2 N px 2 -0.164080 1 C s 10 -0.154817 2 N s Vector 6 Occ=2.000000D+00 E=-3.730557D-01 MO Center= 3.1D-02, -1.5D-02, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.405481 2 N py 17 0.400883 2 N py 4 0.316504 1 C py 8 0.272353 1 C py Vector 7 Occ=2.000000D+00 E=-3.149158D-01 MO Center= -5.7D-01, -9.8D-02, 4.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.661630 1 C s 3 -0.387662 1 C px 16 0.320853 2 N px 12 0.316270 2 N px 7 -0.167057 1 C px Vector 8 Occ=0.000000D+00 E=-9.763243D-02 MO Center= -5.5D-03, -6.1D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.873379 3 H s 18 0.372020 2 N pz 19 0.299091 3 H s 15 -0.285826 2 N s 14 0.280743 2 N pz 9 0.264129 1 C pz 6 -0.256307 1 C s 5 0.212532 1 C pz Vector 9 Occ=0.000000D+00 E=-3.028579D-03 MO Center= -3.4D-01, -6.6D-02, -3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.690269 1 C pz 18 -0.547134 2 N pz 5 0.436093 1 C pz 14 -0.350706 2 N pz Vector 10 Occ=0.000000D+00 E= 1.408457D-02 MO Center= -3.1D-01, -6.2D-02, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643720 1 C py 17 -0.555299 2 N py 4 0.434368 1 C py 13 -0.373184 2 N py Vector 11 Occ=0.000000D+00 E= 3.844308D-01 MO Center= -7.5D-01, -1.2D-01, -3.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.218711 2 N s 6 2.107632 1 C s 7 2.030353 1 C px 16 1.158692 2 N px 20 -0.376451 3 H s 8 0.279857 1 C py 12 0.225141 2 N px 17 0.160718 2 N py Vector 12 Occ=0.000000D+00 E= 7.090884D-01 MO Center= -7.7D-01, -1.3D-01, -6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057731 1 C py 4 1.034136 1 C py Vector 13 Occ=0.000000D+00 E= 7.165909D-01 MO Center= -3.7D-01, -6.4D-02, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.105880 3 H s 9 0.854226 1 C pz 19 -0.697990 3 H s 5 -0.673097 1 C pz 3 0.497558 1 C px 7 -0.369211 1 C px 16 0.366846 2 N px 15 -0.229167 2 N s Vector 14 Occ=0.000000D+00 E= 7.544924D-01 MO Center= -6.2D-01, -1.0D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.859819 1 C pz 5 -0.770693 1 C pz 3 -0.700267 1 C px 16 -0.548373 2 N px 6 -0.426545 1 C s 15 0.393516 2 N s 19 0.371450 3 H s 7 0.213013 1 C px 18 -0.203256 2 N pz 20 -0.174098 3 H s Vector 15 Occ=0.000000D+00 E= 8.677670D-01 MO Center= -4.0D-01, -6.6D-02, -7.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.876178 3 H s 19 0.861511 3 H s 3 0.758598 1 C px 7 -0.496637 1 C px 6 0.459644 1 C s 18 -0.396080 2 N pz 12 0.262588 2 N px 5 -0.254570 1 C pz 14 0.252269 2 N pz 9 0.241983 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091048D+00 MO Center= 3.4D-02, -1.4D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.064077 1 C s 6 -0.823008 1 C s 18 -0.817217 2 N pz 14 0.743091 2 N pz 16 0.342088 2 N px 9 0.289271 1 C pz 19 -0.191406 3 H s 20 0.190984 3 H s 12 -0.168346 2 N px Vector 17 Occ=0.000000D+00 E= 1.098877D+00 MO Center= 4.8D-01, 4.7D-02, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.169703 2 N py 13 -1.026677 2 N py 8 -0.464962 1 C py 16 -0.160568 2 N px center of mass -------------- x = -0.13529015 y = -0.05304416 z = -0.27516263 moments of inertia (a.u.) ------------------ 8.172009940144 -4.585243944945 1.588204994384 -4.585243944945 40.792398581894 0.314572039964 1.588204994384 0.314572039964 33.887319720291 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.036259 0.932238 0.932238 -1.828218 1 0 1 0 0.014360 0.365469 0.365469 -0.716578 1 0 0 1 -0.732710 2.223508 2.223508 -5.179727 2 2 0 0 -11.144591 -14.008727 -14.008727 16.872863 2 1 1 0 -0.293004 -1.341211 -1.341211 2.389418 2 1 0 1 0.041756 0.166884 0.166884 -0.292011 2 0 2 0 -9.064757 -4.709739 -4.709739 0.354721 2 0 1 1 -0.006985 -0.023508 -0.023508 0.040030 2 0 0 2 -5.857411 -7.484355 -7.484355 9.111298 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.361806 -0.223310 -0.127093 0.007866 0.000878 0.015753 2 N 0.905994 0.089056 -0.209482 0.000050 -0.000613 0.048402 3 H 0.000659 -0.000113 -2.950797 -0.007916 -0.000265 -0.064155 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 11 energy= -92.783504 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 259.3 Time prior to 1st pass: 259.3 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302120 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611180 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7931012258 -1.15D+02 1.46D-03 5.20D-04 259.7 d= 0,ls=0.0,diis 2 -92.7932293229 -1.28D-04 1.32D-04 8.63D-06 259.8 d= 0,ls=0.0,diis 3 -92.7932313030 -1.98D-06 6.10D-05 6.61D-07 259.8 d= 0,ls=0.0,diis 4 -92.7932312688 3.43D-08 3.16D-05 1.36D-06 259.9 d= 0,ls=0.0,diis 5 -92.7932314156 -1.47D-07 6.95D-06 2.88D-08 259.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7932314199 -4.28D-09 1.49D-06 5.20D-10 260.0 d= 0,ls=0.0,diis 7 -92.7932314200 -1.03D-10 8.12D-07 1.09D-10 260.0 Total DFT energy = -92.793231420005 One electron energy = -169.323716535403 Coulomb energy = 66.373270108363 Exchange-Corr. energy = -12.429298859481 Nuclear repulsion energy = 22.586513866516 Numeric. integr. density = 14.000000662909 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431496D+01 MO Center= 4.5D-01, 4.2D-02, -2.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984669 2 N s Vector 2 Occ=2.000000D+00 E=-1.020341D+01 MO Center= -7.4D-01, -1.2D-01, 3.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984673 1 C s Vector 3 Occ=2.000000D+00 E=-9.768285D-01 MO Center= -3.3D-03, -2.0D-02, -2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566376 2 N s 10 -0.194009 2 N s 3 0.192251 1 C px 11 0.186942 2 N s 12 -0.181710 2 N px 2 0.160064 1 C s 16 -0.153374 2 N px Vector 4 Occ=2.000000D+00 E=-4.874590D-01 MO Center= 1.8D-01, 9.6D-03, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.317292 1 C s 15 -0.301603 2 N s 14 0.295073 2 N pz 20 -0.279381 3 H s 18 0.264499 2 N pz 19 -0.202076 3 H s 12 -0.180094 2 N px Vector 5 Occ=2.000000D+00 E=-4.318710D-01 MO Center= 6.9D-02, -9.2D-03, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609737 2 N s 6 -0.448207 1 C s 12 0.226210 2 N px 16 0.178661 2 N px 14 0.160150 2 N pz 5 0.152933 1 C pz Vector 6 Occ=2.000000D+00 E=-3.699260D-01 MO Center= 1.3D-02, -1.9D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.405226 2 N py 17 0.406298 2 N py 4 0.314382 1 C py 8 0.270506 1 C py Vector 7 Occ=2.000000D+00 E=-3.126703D-01 MO Center= -6.0D-01, -1.1D-01, 8.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.673884 1 C s 3 -0.370938 1 C px 16 0.329556 2 N px 12 0.319573 2 N px 7 -0.157775 1 C px Vector 8 Occ=0.000000D+00 E=-9.025106D-02 MO Center= -1.8D-01, -3.1D-02, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.849759 3 H s 9 0.386271 1 C pz 15 -0.360301 2 N s 5 0.311508 1 C pz 19 0.288198 3 H s 18 0.255365 2 N pz 6 -0.180252 1 C s 14 0.180881 2 N pz Vector 9 Occ=0.000000D+00 E= 1.790418D-03 MO Center= -2.3D-01, -5.1D-02, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.621330 2 N pz 9 0.589416 1 C pz 14 -0.396779 2 N pz 5 0.361142 1 C pz 20 -0.303722 3 H s 15 0.192921 2 N s 16 -0.171804 2 N px Vector 10 Occ=0.000000D+00 E= 1.192214D-02 MO Center= -3.4D-01, -6.7D-02, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.638937 1 C py 17 -0.550744 2 N py 4 0.438164 1 C py 13 -0.369700 2 N py Vector 11 Occ=0.000000D+00 E= 3.839552D-01 MO Center= -7.3D-01, -1.2D-01, 8.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.158796 2 N s 6 2.025246 1 C s 7 1.951543 1 C px 16 1.128125 2 N px 9 -0.359380 1 C pz 18 -0.320933 2 N pz 20 -0.284059 3 H s 8 0.270111 1 C py 12 0.219171 2 N px 17 0.157725 2 N py Vector 12 Occ=0.000000D+00 E= 7.115725D-01 MO Center= -7.9D-01, -1.3D-01, 4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.059143 1 C py 4 1.033673 1 C py Vector 13 Occ=0.000000D+00 E= 7.176314D-01 MO Center= -3.3D-01, -5.8D-02, -6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.079672 3 H s 19 -0.742770 3 H s 9 0.682406 1 C pz 3 0.594486 1 C px 5 -0.555861 1 C pz 7 -0.458275 1 C px 16 0.416572 2 N px 15 -0.215964 2 N s Vector 14 Occ=0.000000D+00 E= 7.391022D-01 MO Center= -7.4D-01, -1.2D-01, -3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.973707 1 C pz 5 -0.854017 1 C pz 3 -0.610065 1 C px 16 -0.339813 2 N px 7 0.321123 1 C px 19 0.258537 3 H s 6 -0.247203 1 C s 15 0.216634 2 N s Vector 15 Occ=0.000000D+00 E= 8.662026D-01 MO Center= -3.2D-01, -5.6D-02, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.894328 3 H s 19 0.831285 3 H s 3 0.754296 1 C px 18 -0.453321 2 N pz 6 0.442158 1 C s 7 -0.407296 1 C px 12 0.319128 2 N px 5 -0.279616 1 C pz 14 0.264474 2 N pz 16 0.217890 2 N px Vector 16 Occ=0.000000D+00 E= 1.095218D+00 MO Center= -2.2D-01, -5.0D-02, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.264537 1 C s 6 -1.013763 1 C s 18 -0.683140 2 N pz 14 0.600046 2 N pz 16 0.274792 2 N px 9 0.227736 1 C pz 20 0.212930 3 H s 19 -0.210941 3 H s Vector 17 Occ=0.000000D+00 E= 1.097296D+00 MO Center= 4.5D-01, 4.2D-02, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.164917 2 N py 13 -1.027917 2 N py 8 -0.459483 1 C py 16 -0.158236 2 N px center of mass -------------- x = -0.17712398 y = -0.06159915 z = -0.28350745 moments of inertia (a.u.) ------------------ 9.333122078985 -4.522986191348 6.889626952728 -4.522986191348 41.292638728249 1.057518131054 6.889626952728 1.057518131054 33.217840290318 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006164 1.199634 1.199634 -2.393104 1 0 1 0 0.011616 0.421871 0.421871 -0.832126 1 0 0 1 -0.771144 2.260531 2.260531 -5.292206 2 2 0 0 -11.110144 -13.913537 -13.913537 16.716931 2 1 1 0 -0.290907 -1.349825 -1.349825 2.408743 2 1 0 1 0.473060 1.620096 1.620096 -2.767131 2 0 2 0 -9.059806 -4.712811 -4.712811 0.365817 2 0 1 1 0.051507 0.172063 0.172063 -0.292620 2 0 0 2 -5.817261 -7.787170 -7.787170 9.757079 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.392724 -0.231483 0.057234 -0.000955 -0.000140 0.000713 2 N 0.851793 0.079562 -0.383532 0.023234 0.002207 0.067883 3 H 0.000689 -0.000161 -2.950889 -0.022279 -0.002067 -0.068596 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 12 energy= -92.793231 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 260.3 Time prior to 1st pass: 260.3 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302110 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8079508774 -1.15D+02 1.40D-03 4.88D-04 260.5 d= 0,ls=0.0,diis 2 -92.8080671310 -1.16D-04 2.99D-04 2.50D-05 260.6 d= 0,ls=0.0,diis 3 -92.8080630187 4.11D-06 2.34D-04 7.21D-05 260.6 d= 0,ls=0.0,diis 4 -92.8080702870 -7.27D-06 6.74D-05 3.89D-06 260.6 d= 0,ls=0.0,diis 5 -92.8080707664 -4.79D-07 1.47D-05 1.04D-07 260.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8080707844 -1.81D-08 2.94D-06 2.33D-09 260.7 d= 0,ls=0.0,diis 7 -92.8080707850 -5.84D-10 6.05D-07 3.85D-11 260.7 Total DFT energy = -92.808070785025 One electron energy = -169.183343410017 Coulomb energy = 66.312730759377 Exchange-Corr. energy = -12.432136042163 Nuclear repulsion energy = 22.494677907778 Numeric. integr. density = 14.000001750473 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431164D+01 MO Center= 4.1D-01, 3.6D-02, -2.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984699 2 N s Vector 2 Occ=2.000000D+00 E=-1.020528D+01 MO Center= -7.4D-01, -1.2D-01, 1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984654 1 C s Vector 3 Occ=2.000000D+00 E=-9.677049D-01 MO Center= -2.5D-02, -2.4D-02, -2.2D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.577811 2 N s 10 -0.195709 2 N s 11 0.186720 2 N s 3 0.177741 1 C px 12 -0.172471 2 N px 2 0.157560 1 C s 16 -0.151598 2 N px Vector 4 Occ=2.000000D+00 E=-5.112005D-01 MO Center= 1.7D-01, 8.0D-03, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.345358 1 C s 15 -0.330179 2 N s 14 0.307648 2 N pz 18 0.259866 2 N pz 20 -0.255268 3 H s 19 -0.207172 3 H s 12 -0.158228 2 N px Vector 5 Occ=2.000000D+00 E=-4.171412D-01 MO Center= 3.2D-02, -1.6D-02, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.554924 2 N s 6 -0.410817 1 C s 12 0.238849 2 N px 16 0.208289 2 N px 14 0.178576 2 N pz 18 0.171094 2 N pz 5 0.151663 1 C pz Vector 6 Occ=2.000000D+00 E=-3.652357D-01 MO Center= -4.1D-03, -2.2D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.413051 2 N py 13 0.405446 2 N py 4 0.311157 1 C py 8 0.268308 1 C py Vector 7 Occ=2.000000D+00 E=-3.113624D-01 MO Center= -6.1D-01, -1.1D-01, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679710 1 C s 3 -0.338025 1 C px 16 0.329512 2 N px 12 0.313093 2 N px 5 0.205731 1 C pz Vector 8 Occ=0.000000D+00 E=-8.531081D-02 MO Center= -3.1D-01, -5.4D-02, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.746930 3 H s 9 0.452859 1 C pz 15 -0.399041 2 N s 5 0.357875 1 C pz 19 0.261903 3 H s 3 0.179477 1 C px 7 0.177084 1 C px 18 0.152332 2 N pz Vector 9 Occ=0.000000D+00 E= 8.793787D-03 MO Center= -3.5D-01, -7.1D-02, -8.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634588 1 C py 17 -0.545087 2 N py 4 0.441700 1 C py 13 -0.364894 2 N py Vector 10 Occ=0.000000D+00 E= 2.127348D-02 MO Center= -1.5D-01, -3.6D-02, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.656184 2 N pz 20 0.635835 3 H s 9 -0.488691 1 C pz 14 0.401174 2 N pz 15 -0.369948 2 N s 5 -0.275694 1 C pz 16 0.246913 2 N px Vector 11 Occ=0.000000D+00 E= 3.812897D-01 MO Center= -6.9D-01, -1.2D-01, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.077237 2 N s 6 1.942510 1 C s 7 1.824567 1 C px 16 1.062050 2 N px 9 -0.616349 1 C pz 18 -0.506574 2 N pz 8 0.253218 1 C py 20 -0.229813 3 H s 12 0.205278 2 N px 14 -0.165312 2 N pz Vector 12 Occ=0.000000D+00 E= 7.148754D-01 MO Center= -7.9D-01, -1.3D-01, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.060564 1 C py 4 1.033944 1 C py Vector 13 Occ=0.000000D+00 E= 7.267374D-01 MO Center= -4.1D-01, -6.8D-02, -6.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.893631 3 H s 3 0.835978 1 C px 19 -0.732415 3 H s 7 -0.671837 1 C px 16 0.441987 2 N px 9 0.219370 1 C pz 5 -0.174776 1 C pz 15 -0.169035 2 N s 14 -0.165317 2 N pz Vector 14 Occ=0.000000D+00 E= 7.313321D-01 MO Center= -7.6D-01, -1.3D-01, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.132643 1 C pz 5 -1.007606 1 C pz 20 0.362268 3 H s 3 -0.296682 1 C px 7 0.206108 1 C px Vector 15 Occ=0.000000D+00 E= 8.592725D-01 MO Center= -2.3D-01, -4.3D-02, -8.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.956000 3 H s 19 -0.863012 3 H s 3 -0.692756 1 C px 18 0.465551 2 N pz 12 -0.365323 2 N px 6 -0.363021 1 C s 7 0.339324 1 C px 5 0.288974 1 C pz 14 -0.247683 2 N pz 16 -0.164234 2 N px Vector 16 Occ=0.000000D+00 E= 1.095541D+00 MO Center= 4.1D-01, 3.6D-02, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158652 2 N py 13 -1.029662 2 N py 8 -0.450692 1 C py 16 -0.154867 2 N px Vector 17 Occ=0.000000D+00 E= 1.099732D+00 MO Center= -4.3D-01, -8.1D-02, -1.4D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.407011 1 C s 6 -1.221545 1 C s 18 -0.530379 2 N pz 14 0.449848 2 N pz 20 0.247315 3 H s 19 -0.239451 3 H s 9 0.195007 1 C pz center of mass -------------- x = -0.21541072 y = -0.06949052 z = -0.28243379 moments of inertia (a.u.) ------------------ 12.125516277421 -4.257647493293 11.747013140336 -4.257647493293 42.051582964030 1.744892693248 11.747013140336 1.744892693248 31.117138067622 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.023708 1.443201 1.443201 -2.910111 1 0 1 0 0.009268 0.473978 0.473978 -0.938689 1 0 0 1 -0.820596 2.228448 2.228448 -5.277493 2 2 0 0 -10.889625 -13.388087 -13.388087 15.886548 2 1 1 0 -0.265078 -1.297992 -1.297992 2.330906 2 1 0 1 0.850214 2.951150 2.951150 -5.052086 2 0 2 0 -9.032296 -4.697637 -4.697637 0.362978 2 0 1 1 0.103552 0.355313 0.355313 -0.607075 2 0 0 2 -5.893892 -8.527879 -8.527879 11.161865 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.393187 -0.234965 0.248630 -0.023138 -0.003077 -0.001023 2 N 0.778343 0.067324 -0.545473 0.054723 0.006220 0.072227 3 H 0.000610 -0.000171 -2.950962 -0.031585 -0.003142 -0.071204 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 13 energy= -92.808071 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 261.0 Time prior to 1st pass: 261.0 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302103 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611089 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8246689000 -1.15D+02 1.33D-03 4.61D-04 261.1 d= 0,ls=0.0,diis 2 -92.8247667534 -9.79D-05 4.91D-04 7.24D-05 261.2 d= 0,ls=0.0,diis 3 -92.8247534158 1.33D-05 3.76D-04 1.99D-04 261.2 d= 0,ls=0.0,diis 4 -92.8247740884 -2.07D-05 8.82D-05 6.69D-06 261.3 d= 0,ls=0.0,diis 5 -92.8247749878 -8.99D-07 1.33D-05 6.33D-08 261.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8247750001 -1.23D-08 2.60D-06 1.62D-09 261.4 d= 0,ls=0.0,diis 7 -92.8247750005 -4.25D-10 5.14D-07 2.60D-11 261.4 Total DFT energy = -92.824775000545 One electron energy = -169.151436324170 Coulomb energy = 66.307995577474 Exchange-Corr. energy = -12.439292645350 Nuclear repulsion energy = 22.457958391500 Numeric. integr. density = 13.999999651836 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430805D+01 MO Center= 3.6D-01, 2.8D-02, -3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984714 2 N s Vector 2 Occ=2.000000D+00 E=-1.020542D+01 MO Center= -7.2D-01, -1.2D-01, 2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984642 1 C s Vector 3 Occ=2.000000D+00 E=-9.575720D-01 MO Center= -4.3D-02, -2.7D-02, -2.5D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.588960 2 N s 10 -0.198060 2 N s 11 0.187988 2 N s 3 0.159649 1 C px 12 -0.159553 2 N px 2 0.155092 1 C s Vector 4 Occ=2.000000D+00 E=-5.378432D-01 MO Center= 1.5D-01, 5.0D-03, -6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.337782 1 C s 14 0.323879 2 N pz 15 -0.321444 2 N s 18 0.259635 2 N pz 20 -0.230838 3 H s 19 -0.218217 3 H s 2 0.153641 1 C s Vector 5 Occ=2.000000D+00 E=-4.033673D-01 MO Center= 2.1D-03, -2.1D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.508026 2 N s 6 -0.388445 1 C s 12 0.261737 2 N px 16 0.245306 2 N px 14 0.180302 2 N pz 18 0.174279 2 N pz 3 0.150945 1 C px Vector 6 Occ=2.000000D+00 E=-3.607489D-01 MO Center= -1.6D-02, -2.5D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.421142 2 N py 13 0.407116 2 N py 4 0.306546 1 C py 8 0.263697 1 C py Vector 7 Occ=2.000000D+00 E=-3.105856D-01 MO Center= -6.0D-01, -1.1D-01, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.689525 1 C s 16 0.323332 2 N px 12 0.299541 2 N px 3 -0.289264 1 C px 5 0.265304 1 C pz 9 0.160070 1 C pz Vector 8 Occ=0.000000D+00 E=-7.971862D-02 MO Center= -3.6D-01, -6.5D-02, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.644163 3 H s 9 0.456117 1 C pz 15 -0.419613 2 N s 5 0.347093 1 C pz 3 0.254465 1 C px 7 0.254373 1 C px 19 0.236623 3 H s 16 -0.158525 2 N px Vector 9 Occ=0.000000D+00 E= 6.543848D-03 MO Center= -3.7D-01, -7.4D-02, 4.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.633494 1 C py 17 -0.539363 2 N py 4 0.445033 1 C py 13 -0.358654 2 N py Vector 10 Occ=0.000000D+00 E= 4.774625D-02 MO Center= -1.2D-01, -2.9D-02, -8.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.882143 3 H s 18 0.659443 2 N pz 15 -0.547958 2 N s 9 -0.424625 1 C pz 14 0.377851 2 N pz 16 0.303751 2 N px 5 -0.218889 1 C pz 12 0.155195 2 N px Vector 11 Occ=0.000000D+00 E= 3.808730D-01 MO Center= -6.5D-01, -1.1D-01, 2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.000227 2 N s 6 1.889993 1 C s 7 1.680710 1 C px 16 0.969452 2 N px 9 -0.862580 1 C pz 18 -0.687858 2 N pz 20 -0.235869 3 H s 8 0.234231 1 C py 14 -0.207455 2 N pz 12 0.183222 2 N px Vector 12 Occ=0.000000D+00 E= 7.189806D-01 MO Center= -7.6D-01, -1.3D-01, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.061416 1 C py 4 1.034681 1 C py Vector 13 Occ=0.000000D+00 E= 7.264393D-01 MO Center= -7.6D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.866287 1 C pz 5 0.810603 1 C pz 3 0.650664 1 C px 7 -0.583711 1 C px 19 -0.238649 3 H s Vector 14 Occ=0.000000D+00 E= 7.463885D-01 MO Center= -4.7D-01, -8.3D-02, -1.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.739951 3 H s 3 0.692685 1 C px 9 0.687251 1 C pz 5 -0.658336 1 C pz 19 -0.584081 3 H s 7 -0.543873 1 C px 16 0.372858 2 N px Vector 15 Occ=0.000000D+00 E= 8.497970D-01 MO Center= -1.4D-01, -2.7D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.050915 3 H s 19 -0.953944 3 H s 3 -0.581884 1 C px 18 0.414132 2 N pz 12 -0.383697 2 N px 7 0.279958 1 C px 6 -0.259801 1 C s 5 0.242891 1 C pz 14 -0.220419 2 N pz 2 -0.161919 1 C s Vector 16 Occ=0.000000D+00 E= 1.093635D+00 MO Center= 3.7D-01, 2.9D-02, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.153204 2 N py 13 -1.031502 2 N py 8 -0.442664 1 C py 16 -0.151321 2 N px Vector 17 Occ=0.000000D+00 E= 1.106082D+00 MO Center= -5.5D-01, -9.9D-02, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.496013 1 C s 6 -1.401393 1 C s 18 -0.354220 2 N pz 20 0.290233 3 H s 14 0.287058 2 N pz 19 -0.273865 3 H s 15 0.221692 2 N s 9 0.198687 1 C pz center of mass -------------- x = -0.24459487 y = -0.07507063 z = -0.26855683 moments of inertia (a.u.) ------------------ 16.354551968924 -3.787705016455 15.623862920696 -3.787705016455 42.796833159852 2.301242219433 15.623862920696 2.301242219433 27.509364454012 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.042971 1.630575 1.630575 -3.304122 1 0 1 0 0.008342 0.511224 0.511224 -1.014106 1 0 0 1 -0.880887 2.104487 2.104487 -5.089860 2 2 0 0 -10.524738 -12.409955 -12.409955 14.295171 2 1 1 0 -0.222269 -1.182025 -1.182025 2.141781 2 1 0 1 1.113588 4.019265 4.019265 -6.924942 2 0 2 0 -8.981896 -4.662387 -4.662387 0.342878 2 0 1 1 0.141826 0.509818 0.509818 -0.877810 2 0 0 2 -6.057437 -9.630640 -9.630640 13.203844 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.353076 -0.231854 0.445286 -0.044520 -0.005996 0.009706 2 N 0.687676 0.053906 -0.687230 0.079377 0.009454 0.060581 3 H 0.000599 -0.000324 -2.950961 -0.034856 -0.003458 -0.070287 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 14 energy= -92.824775 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 261.7 Time prior to 1st pass: 261.7 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302095 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1611038 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8411217112 -1.16D+02 1.17D-03 3.71D-04 262.0 d= 0,ls=0.0,diis 2 -92.8411963455 -7.46D-05 5.08D-04 7.77D-05 262.1 d= 0,ls=0.0,diis 3 -92.8411821975 1.41D-05 3.78D-04 2.07D-04 262.1 d= 0,ls=0.0,diis 4 -92.8412042202 -2.20D-05 7.35D-05 4.34D-06 262.2 d= 0,ls=0.0,diis 5 -92.8412048146 -5.94D-07 1.01D-05 3.75D-08 262.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8412048216 -6.97D-09 1.93D-06 8.81D-10 262.2 d= 0,ls=0.0,diis 7 -92.8412048218 -2.29D-10 3.70D-07 1.30D-11 262.3 Total DFT energy = -92.841204821818 One electron energy = -169.617464938130 Coulomb energy = 66.556284312368 Exchange-Corr. energy = -12.460064757463 Nuclear repulsion energy = 22.680040561406 Numeric. integr. density = 13.999999927737 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430352D+01 MO Center= 3.1D-01, 2.3D-02, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984711 2 N s Vector 2 Occ=2.000000D+00 E=-1.019987D+01 MO Center= -6.5D-01, -1.1D-01, 3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984610 1 C s Vector 3 Occ=2.000000D+00 E=-9.533947D-01 MO Center= -5.3D-02, -2.7D-02, -2.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596926 2 N s 10 -0.200885 2 N s 11 0.191144 2 N s 2 0.154498 1 C s Vector 4 Occ=2.000000D+00 E=-5.650691D-01 MO Center= 1.4D-01, 4.4D-03, -7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.342268 2 N pz 6 0.304902 1 C s 15 -0.300881 2 N s 18 0.264063 2 N pz 19 -0.230740 3 H s 20 -0.208086 3 H s 2 0.150999 1 C s Vector 5 Occ=2.000000D+00 E=-3.919505D-01 MO Center= 4.7D-03, -2.0D-02, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.458685 2 N s 6 -0.355612 1 C s 12 0.296833 2 N px 16 0.292062 2 N px 3 0.178284 1 C px 14 0.166828 2 N pz 18 0.162300 2 N pz Vector 6 Occ=2.000000D+00 E=-3.603223D-01 MO Center= -1.5D-02, -2.3D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.428513 2 N py 13 0.410898 2 N py 4 0.301815 1 C py 8 0.253583 1 C py Vector 7 Occ=2.000000D+00 E=-3.094352D-01 MO Center= -5.9D-01, -1.1D-01, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.719837 1 C s 5 0.310427 1 C pz 16 0.302426 2 N px 12 0.273495 2 N px 3 -0.233380 1 C px 9 0.176602 1 C pz Vector 8 Occ=0.000000D+00 E=-6.941284D-02 MO Center= -3.2D-01, -6.1D-02, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.598062 3 H s 15 -0.442950 2 N s 9 0.417675 1 C pz 7 0.323315 1 C px 3 0.318075 1 C px 5 0.295708 1 C pz 19 0.221980 3 H s 16 -0.216629 2 N px 12 -0.158262 2 N px Vector 9 Occ=0.000000D+00 E= 1.079358D-02 MO Center= -3.5D-01, -7.1D-02, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.642890 1 C py 17 -0.540200 2 N py 4 0.447004 1 C py 13 -0.351662 2 N py Vector 10 Occ=0.000000D+00 E= 7.274968D-02 MO Center= -1.3D-01, -2.7D-02, -9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.043207 3 H s 15 -0.692547 2 N s 18 0.645441 2 N pz 9 -0.402740 1 C pz 16 0.347519 2 N px 14 0.345741 2 N pz 5 -0.198693 1 C pz 12 0.173882 2 N px Vector 11 Occ=0.000000D+00 E= 3.902086D-01 MO Center= -6.1D-01, -1.1D-01, 3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.007253 2 N s 6 1.935869 1 C s 7 1.563309 1 C px 9 -1.134293 1 C pz 16 0.860979 2 N px 18 -0.864458 2 N pz 20 -0.296445 3 H s 14 -0.232774 2 N pz 8 0.218802 1 C py Vector 12 Occ=0.000000D+00 E= 7.238167D-01 MO Center= -7.0D-01, -1.2D-01, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.060987 1 C py 4 1.035338 1 C py Vector 13 Occ=0.000000D+00 E= 7.252962D-01 MO Center= -6.9D-01, -1.2D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.859376 1 C pz 5 0.852009 1 C pz 3 0.597577 1 C px 7 -0.597216 1 C px 19 -0.212296 3 H s 18 0.155245 2 N pz Vector 14 Occ=0.000000D+00 E= 7.754344D-01 MO Center= -4.9D-01, -8.9D-02, 1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.835019 1 C px 5 -0.662009 1 C pz 7 -0.556587 1 C px 9 0.516471 1 C pz 16 0.446555 2 N px 19 -0.401906 3 H s 20 0.396802 3 H s 6 0.323262 1 C s 18 -0.302470 2 N pz 14 -0.154379 2 N pz Vector 15 Occ=0.000000D+00 E= 8.433267D-01 MO Center= -5.0D-02, -1.2D-02, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.139372 3 H s 19 1.072406 3 H s 3 0.420598 1 C px 12 0.358225 2 N px 18 -0.324835 2 N pz 2 0.221171 1 C s 14 0.211595 2 N pz 7 -0.201196 1 C px 9 -0.196923 1 C pz 6 0.179117 1 C s Vector 16 Occ=0.000000D+00 E= 1.092702D+00 MO Center= 3.1D-01, 2.3D-02, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.154749 2 N py 13 -1.033054 2 N py 8 -0.445871 1 C py Vector 17 Occ=0.000000D+00 E= 1.112572D+00 MO Center= 1.3D-01, -4.2D-03, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.064355 1 C s 16 1.024981 2 N px 12 -0.728366 2 N px 18 -0.428147 2 N pz 6 -0.367223 1 C s 9 -0.276756 1 C pz 14 0.233757 2 N pz 15 -0.155964 2 N s center of mass -------------- x = -0.24338383 y = -0.07299777 z = -0.23859232 moments of inertia (a.u.) ------------------ 21.382282230716 -3.062875879235 17.614168749218 -3.062875879235 42.627099149922 2.589499786644 17.614168749218 2.589499786644 22.113348322020 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.043808 1.621907 1.621907 -3.287623 1 0 1 0 0.008916 0.497498 0.497498 -0.986080 1 0 0 1 -0.957701 1.863666 1.863666 -4.685033 2 2 0 0 -10.078232 -10.858621 -10.858621 11.639009 2 1 1 0 -0.172548 -0.971945 -0.971945 1.771343 2 1 0 1 1.230092 4.626532 4.626532 -8.022972 2 0 2 0 -8.894721 -4.591909 -4.591909 0.289096 2 0 1 1 0.161961 0.610504 0.610504 -1.059046 2 0 0 2 -6.241660 -10.901829 -10.901829 15.561997 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.237767 -0.214524 0.637526 -0.043794 -0.005894 0.016324 2 N 0.591198 0.043051 -0.794169 0.077035 0.009180 0.049448 3 H 0.000590 -0.000294 -2.951005 -0.033241 -0.003285 -0.065772 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.841205 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 262.5 Time prior to 1st pass: 262.5 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302088 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2147950 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8547054023 -1.16D+02 9.75D-04 2.72D-04 262.9 d= 0,ls=0.0,diis 2 -92.8547564263 -5.10D-05 4.69D-04 6.89D-05 263.0 d= 0,ls=0.0,diis 3 -92.8547455621 1.09D-05 3.39D-04 1.67D-04 263.1 d= 0,ls=0.0,diis 4 -92.8547634180 -1.79D-05 5.92D-05 2.67D-06 263.1 d= 0,ls=0.0,diis 5 -92.8547637857 -3.68D-07 7.55D-06 2.15D-08 263.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8547637895 -3.86D-09 1.40D-06 4.64D-10 263.2 d= 0,ls=0.0,diis 7 -92.8547637896 -1.19D-10 2.52D-07 6.12D-12 263.3 Total DFT energy = -92.854763789627 One electron energy = -170.137442494441 Coulomb energy = 66.829146615336 Exchange-Corr. energy = -12.481117725804 Nuclear repulsion energy = 22.934649815282 Numeric. integr. density = 13.999999364520 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430000D+01 MO Center= 2.7D-01, 1.8D-02, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984680 2 N s Vector 2 Occ=2.000000D+00 E=-1.019340D+01 MO Center= -5.6D-01, -9.9D-02, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984585 1 C s Vector 3 Occ=2.000000D+00 E=-9.503106D-01 MO Center= -5.0D-02, -2.5D-02, -2.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601875 2 N s 10 -0.203649 2 N s 11 0.195197 2 N s 2 0.154633 1 C s Vector 4 Occ=2.000000D+00 E=-5.900092D-01 MO Center= 1.2D-01, 4.0D-03, -7.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.357198 2 N pz 15 -0.283290 2 N s 6 0.270640 1 C s 18 0.269178 2 N pz 19 -0.240421 3 H s 20 -0.187302 3 H s Vector 5 Occ=2.000000D+00 E=-3.831259D-01 MO Center= 2.2D-02, -1.7D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.399387 2 N s 16 0.337977 2 N px 12 0.332771 2 N px 6 -0.310538 1 C s 3 0.203684 1 C px 7 0.169291 1 C px Vector 6 Occ=2.000000D+00 E=-3.611329D-01 MO Center= -4.3D-03, -2.0D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.435323 2 N py 13 0.415263 2 N py 4 0.297183 1 C py 8 0.242584 1 C py Vector 7 Occ=2.000000D+00 E=-3.082171D-01 MO Center= -5.4D-01, -9.9D-02, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.752835 1 C s 5 0.339005 1 C pz 16 0.269463 2 N px 12 0.239247 2 N px 9 0.182821 1 C pz 3 -0.177011 1 C px 15 -0.167768 2 N s Vector 8 Occ=0.000000D+00 E=-5.506644D-02 MO Center= -2.6D-01, -5.1D-02, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.583725 3 H s 15 -0.461738 2 N s 7 0.384219 1 C px 3 0.365678 1 C px 9 0.365415 1 C pz 16 -0.269807 2 N px 5 0.228120 1 C pz 19 0.210700 3 H s 12 -0.188429 2 N px Vector 9 Occ=0.000000D+00 E= 1.613630D-02 MO Center= -3.2D-01, -6.5D-02, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.654139 1 C py 17 -0.542097 2 N py 4 0.448558 1 C py 13 -0.345009 2 N py Vector 10 Occ=0.000000D+00 E= 8.966141D-02 MO Center= -1.3D-01, -2.4D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.152192 3 H s 15 -0.799326 2 N s 18 0.621021 2 N pz 9 -0.377376 1 C pz 16 0.374851 2 N px 14 0.313694 2 N pz 7 -0.208308 1 C px 5 -0.193374 1 C pz 12 0.186963 2 N px Vector 11 Occ=0.000000D+00 E= 3.999949D-01 MO Center= -5.5D-01, -9.8D-02, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.031596 2 N s 6 2.002125 1 C s 7 1.405974 1 C px 9 -1.407925 1 C pz 18 -1.019801 2 N pz 16 0.733520 2 N px 20 -0.368910 3 H s 14 -0.242216 2 N pz 8 0.197071 1 C py Vector 12 Occ=0.000000D+00 E= 7.231419D-01 MO Center= -5.9D-01, -1.0D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.844160 1 C pz 9 -0.765815 1 C pz 7 -0.639486 1 C px 3 0.590249 1 C px 19 -0.282919 3 H s 18 0.210120 2 N pz 20 0.164787 3 H s Vector 13 Occ=0.000000D+00 E= 7.285124D-01 MO Center= -6.0D-01, -1.0D-01, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.060057 1 C py 4 1.036040 1 C py Vector 14 Occ=0.000000D+00 E= 7.938568D-01 MO Center= -4.9D-01, -8.6D-02, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.923989 1 C px 5 -0.625827 1 C pz 7 -0.579477 1 C px 6 0.493906 1 C s 18 -0.488153 2 N pz 16 0.456435 2 N px 20 -0.387957 3 H s 19 0.271657 3 H s 9 0.187588 1 C pz 15 -0.165612 2 N s Vector 15 Occ=0.000000D+00 E= 8.480487D-01 MO Center= -3.0D-03, -7.1D-03, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.109093 3 H s 20 -1.045395 3 H s 9 -0.437818 1 C pz 5 0.329814 1 C pz 12 0.290353 2 N px 14 0.272670 2 N pz 2 0.266842 1 C s 6 -0.231560 1 C s 16 -0.204520 2 N px 15 0.170609 2 N s Vector 16 Occ=0.000000D+00 E= 1.091745D+00 MO Center= 2.7D-01, 1.8D-02, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158136 2 N py 13 -1.034319 2 N py 8 -0.451940 1 C py Vector 17 Occ=0.000000D+00 E= 1.105489D+00 MO Center= 3.8D-01, 3.2D-02, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.228598 2 N px 12 -0.949948 2 N px 2 0.539176 1 C s 9 -0.475098 1 C pz 18 -0.337763 2 N pz 15 -0.276532 2 N s 20 -0.229820 3 H s 19 0.196729 3 H s 14 0.177926 2 N pz 6 0.162210 1 C s center of mass -------------- x = -0.21246789 y = -0.06608954 z = -0.19776637 moments of inertia (a.u.) ------------------ 26.720074714798 -2.258464251921 17.739304857925 -2.258464251921 42.331462087960 2.608432170743 17.739304857925 2.608432170743 16.254309995421 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.043660 1.413164 1.413164 -2.869989 1 0 1 0 0.009027 0.450912 0.450912 -0.892797 1 0 0 1 -1.028650 1.552475 1.552475 -4.133601 2 2 0 0 -9.635230 -9.105469 -9.105469 8.575707 2 1 1 0 -0.121653 -0.720251 -0.720251 1.318848 2 1 0 1 1.205606 4.753930 4.753930 -8.302253 2 0 2 0 -8.808442 -4.514080 -4.514080 0.219718 2 0 1 1 0.162220 0.644674 0.644674 -1.127129 2 0 0 2 -6.452302 -12.249574 -12.249574 18.046846 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -1.065043 -0.187897 0.819177 -0.037566 -0.005035 0.021284 2 N 0.502822 0.033563 -0.871077 0.066166 0.007813 0.037176 3 H 0.000518 -0.000357 -2.951122 -0.028600 -0.002778 -0.058460 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.854764 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 263.5 Time prior to 1st pass: 263.5 #quartets = 3.071D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302080 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610968 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8649661681 -1.16D+02 7.69D-04 1.81D-04 263.8 d= 0,ls=0.0,diis 2 -92.8649976646 -3.15D-05 3.97D-04 5.16D-05 263.8 d= 0,ls=0.0,diis 3 -92.8649908375 6.83D-06 2.80D-04 1.13D-04 263.9 d= 0,ls=0.0,diis 4 -92.8650029024 -1.21D-05 4.54D-05 1.49D-06 263.9 d= 0,ls=0.0,diis 5 -92.8650031078 -2.05D-07 5.52D-06 1.18D-08 264.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8650031099 -2.04D-09 1.01D-06 2.49D-10 264.0 d= 0,ls=0.0,diis 7 -92.8650031100 -6.21D-11 1.71D-07 2.86D-12 264.1 Total DFT energy = -92.865003109951 One electron energy = -170.602108461232 Coulomb energy = 67.071759054811 Exchange-Corr. energy = -12.498889635012 Nuclear repulsion energy = 23.164235931481 Numeric. integr. density = 14.000000173297 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429765D+01 MO Center= 2.2D-01, 1.3D-02, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984640 2 N s Vector 2 Occ=2.000000D+00 E=-1.018720D+01 MO Center= -4.5D-01, -8.2D-02, 5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.473852D-01 MO Center= -4.1D-02, -2.2D-02, -2.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604701 2 N s 10 -0.206112 2 N s 11 0.199371 2 N s 5 -0.161781 1 C pz 2 0.155220 1 C s Vector 4 Occ=2.000000D+00 E=-6.112495D-01 MO Center= 1.1D-01, 3.3D-03, -7.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.367879 2 N pz 18 0.275035 2 N pz 15 -0.270581 2 N s 19 -0.246863 3 H s 6 0.239122 1 C s 20 -0.169881 3 H s Vector 5 Occ=2.000000D+00 E=-3.762905D-01 MO Center= 3.7D-02, -1.3D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.378847 2 N px 12 0.365834 2 N px 15 0.329521 2 N s 6 -0.255561 1 C s 3 0.228540 1 C px 7 0.185946 1 C px Vector 6 Occ=2.000000D+00 E=-3.623471D-01 MO Center= 7.1D-03, -1.7D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.441222 2 N py 13 0.419506 2 N py 4 0.293059 1 C py 8 0.232264 1 C py Vector 7 Occ=2.000000D+00 E=-3.069115D-01 MO Center= -4.6D-01, -8.6D-02, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.783163 1 C s 5 0.353176 1 C pz 15 -0.227284 2 N s 16 0.225345 2 N px 12 0.197725 2 N px 9 0.182914 1 C pz Vector 8 Occ=0.000000D+00 E=-3.755007D-02 MO Center= -1.9D-01, -4.0D-02, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.590198 3 H s 15 -0.475442 2 N s 7 0.438496 1 C px 3 0.396196 1 C px 16 -0.319445 2 N px 9 0.305043 1 C pz 12 -0.213980 2 N px 19 0.199178 3 H s 18 0.163281 2 N pz 5 0.153497 1 C pz Vector 9 Occ=0.000000D+00 E= 2.146612D-02 MO Center= -2.6D-01, -5.5D-02, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664989 1 C py 17 -0.544202 2 N py 4 0.449775 1 C py 13 -0.339183 2 N py Vector 10 Occ=0.000000D+00 E= 9.735174D-02 MO Center= -1.2D-01, -2.0D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.214970 3 H s 15 -0.863642 2 N s 18 0.593774 2 N pz 16 0.383947 2 N px 9 -0.331666 1 C pz 14 0.284265 2 N pz 7 -0.274511 1 C px 5 -0.194227 1 C pz 12 0.194772 2 N px Vector 11 Occ=0.000000D+00 E= 4.073596D-01 MO Center= -4.7D-01, -8.4D-02, 5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.068744 1 C s 15 -2.063656 2 N s 9 -1.661253 1 C pz 7 1.191467 1 C px 18 -1.147099 2 N pz 16 0.591854 2 N px 20 -0.430092 3 H s 14 -0.238706 2 N pz 8 0.167073 1 C py Vector 12 Occ=0.000000D+00 E= 7.173344D-01 MO Center= -4.5D-01, -7.7D-02, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.842448 1 C pz 9 -0.625288 1 C pz 7 -0.605492 1 C px 3 0.520907 1 C px 19 -0.455028 3 H s 20 0.393630 3 H s 18 0.304272 2 N pz 2 -0.158419 1 C s Vector 13 Occ=0.000000D+00 E= 7.327803D-01 MO Center= -4.8D-01, -8.6D-02, 5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058841 1 C py 4 1.036711 1 C py Vector 14 Occ=0.000000D+00 E= 7.752211D-01 MO Center= -3.5D-01, -6.1D-02, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.886460 1 C px 20 -0.711971 3 H s 7 -0.681216 1 C px 19 0.594991 3 H s 18 -0.417849 2 N pz 6 0.381781 1 C s 5 -0.374761 1 C pz 16 0.341067 2 N px 2 0.190244 1 C s 12 0.173923 2 N px Vector 15 Occ=0.000000D+00 E= 8.879483D-01 MO Center= -1.2D-01, -3.0D-02, -3.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.890071 3 H s 20 -0.688950 3 H s 6 -0.663962 1 C s 5 0.624321 1 C pz 9 -0.411531 1 C pz 16 -0.366225 2 N px 2 0.360309 1 C s 3 -0.344619 1 C px 14 0.313125 2 N pz 18 0.295297 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090794D+00 MO Center= 2.2D-01, 1.3D-02, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162065 2 N py 13 -1.035316 2 N py 8 -0.458888 1 C py Vector 17 Occ=0.000000D+00 E= 1.099223D+00 MO Center= 3.1D-01, 2.4D-02, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.185286 2 N px 12 -0.970582 2 N px 2 0.495283 1 C s 9 -0.453954 1 C pz 18 -0.249542 2 N pz 15 -0.225240 2 N s 5 0.173294 1 C pz 20 -0.159752 3 H s 19 0.154316 3 H s center of mass -------------- x = -0.16721666 y = -0.05622408 z = -0.14939073 moments of inertia (a.u.) ------------------ 31.836166347588 -1.485202451576 16.112082494034 -1.485202451576 42.078024373125 2.374411286474 16.112082494034 2.374411286474 10.666012046302 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.042681 1.108038 1.108038 -2.258756 1 0 1 0 0.008471 0.384030 0.384030 -0.759589 1 0 0 1 -1.090854 1.194687 1.194687 -3.480228 2 2 0 0 -9.248024 -7.426181 -7.426181 5.604338 2 1 1 0 -0.076149 -0.472854 -0.472854 0.869558 2 1 0 1 1.060876 4.389794 4.389794 -7.718712 2 0 2 0 -8.734485 -4.441608 -4.441608 0.148730 2 0 1 1 0.145157 0.609121 0.609121 -1.073086 2 0 0 2 -6.653112 -13.542983 -13.542983 20.432853 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.857683 -0.155190 0.984078 -0.029180 -0.003884 0.024133 2 N 0.412417 0.024571 -0.919072 0.051787 0.006015 0.026997 3 H 0.000428 -0.000443 -2.951194 -0.022607 -0.002131 -0.051130 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 17 energy= -92.865003 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 264.3 Time prior to 1st pass: 264.3 #quartets = 3.070D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302072 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610927 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8730669896 -1.16D+02 5.84D-04 1.10D-04 264.6 d= 0,ls=0.0,diis 2 -92.8730845210 -1.75D-05 3.15D-04 3.61D-05 264.7 d= 0,ls=0.0,diis 3 -92.8730810820 3.44D-06 2.19D-04 6.62D-05 264.7 d= 0,ls=0.0,diis 4 -92.8730881395 -7.06D-06 3.61D-05 9.50D-07 264.7 d= 0,ls=0.0,diis 5 -92.8730882692 -1.30D-07 3.93D-06 5.57D-09 264.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8730882702 -9.68D-10 7.06D-07 1.32D-10 264.9 d= 0,ls=0.0,diis 7 -92.8730882702 -3.06D-11 1.10D-07 1.14D-12 264.9 Total DFT energy = -92.873088270190 One electron energy = -170.965839847839 Coulomb energy = 67.260036170982 Exchange-Corr. energy = -12.513441571603 Nuclear repulsion energy = 23.346156978270 Numeric. integr. density = 14.000000301289 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429612D+01 MO Center= 1.5D-01, 4.6D-03, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984602 2 N s Vector 2 Occ=2.000000D+00 E=-1.018260D+01 MO Center= -3.5D-01, -6.7D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984591 1 C s Vector 3 Occ=2.000000D+00 E=-9.440798D-01 MO Center= -4.1D-02, -2.1D-02, -2.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607272 2 N s 10 -0.208369 2 N s 11 0.203283 2 N s 5 -0.175166 1 C pz 2 0.155355 1 C s Vector 4 Occ=2.000000D+00 E=-6.305896D-01 MO Center= 7.8D-02, -4.3D-04, -8.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.375296 2 N pz 18 0.281191 2 N pz 15 -0.258550 2 N s 19 -0.251599 3 H s 6 0.211975 1 C s 20 -0.153664 3 H s Vector 5 Occ=2.000000D+00 E=-3.706713D-01 MO Center= 2.7D-02, -1.4D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.412710 2 N px 12 0.393583 2 N px 3 0.252547 1 C px 15 0.246338 2 N s 7 0.198710 1 C px 6 -0.192138 1 C s Vector 6 Occ=2.000000D+00 E=-3.632838D-01 MO Center= 7.9D-04, -1.7D-02, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.446785 2 N py 13 0.423408 2 N py 4 0.289353 1 C py 8 0.223526 1 C py Vector 7 Occ=2.000000D+00 E=-3.060523D-01 MO Center= -3.7D-01, -7.2D-02, 8.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.808078 1 C s 5 0.356155 1 C pz 15 -0.278767 2 N s 9 0.180077 1 C pz 16 0.171701 2 N px 1 -0.157875 1 C s Vector 8 Occ=0.000000D+00 E=-1.590228D-02 MO Center= -1.3D-01, -3.3D-02, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589130 3 H s 7 0.496473 1 C px 15 -0.471528 2 N s 3 0.413770 1 C px 16 -0.377913 2 N px 9 0.242069 1 C pz 12 -0.242543 2 N px 18 0.192514 2 N pz 19 0.179584 3 H s Vector 9 Occ=0.000000D+00 E= 2.533639D-02 MO Center= -2.1D-01, -4.8D-02, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.673719 1 C py 17 -0.545197 2 N py 4 0.451199 1 C py 13 -0.334187 2 N py Vector 10 Occ=0.000000D+00 E= 9.717059D-02 MO Center= -9.0D-02, -1.6D-02, -1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.264020 3 H s 15 -0.912531 2 N s 18 0.576917 2 N pz 16 0.360778 2 N px 7 -0.317699 1 C px 14 0.257723 2 N pz 9 -0.254635 1 C pz 5 -0.193741 1 C pz 12 0.188811 2 N px Vector 11 Occ=0.000000D+00 E= 4.112361D-01 MO Center= -3.7D-01, -7.0D-02, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.123386 1 C s 15 -2.085802 2 N s 9 -1.871212 1 C pz 18 -1.251917 2 N pz 7 0.918191 1 C px 20 -0.486522 3 H s 16 0.443361 2 N px 14 -0.228628 2 N pz Vector 12 Occ=0.000000D+00 E= 7.011647D-01 MO Center= -3.0D-01, -5.0D-02, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.836444 1 C pz 20 0.723650 3 H s 19 -0.711971 3 H s 9 -0.459760 1 C pz 18 0.407939 2 N pz 7 -0.357016 1 C px 3 0.276779 1 C px 2 -0.249061 1 C s 6 -0.205777 1 C s 16 -0.159293 2 N px Vector 13 Occ=0.000000D+00 E= 7.363871D-01 MO Center= -3.7D-01, -7.0D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058165 1 C py 4 1.037737 1 C py Vector 14 Occ=0.000000D+00 E= 7.527353D-01 MO Center= -3.1D-01, -5.9D-02, 2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.979431 1 C px 7 -0.910071 1 C px 20 -0.539310 3 H s 19 0.440595 3 H s 9 -0.236281 1 C pz 18 -0.236519 2 N pz 16 0.218158 2 N px 6 0.211468 1 C s Vector 15 Occ=0.000000D+00 E= 9.348720D-01 MO Center= -1.8D-01, -4.1D-02, 6.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.960456 1 C s 19 -0.751192 3 H s 5 -0.727643 1 C pz 2 -0.560457 1 C s 20 0.477388 3 H s 18 -0.383270 2 N pz 16 0.361431 2 N px 9 0.333376 1 C pz 14 -0.331508 2 N pz 15 -0.324219 2 N s Vector 16 Occ=0.000000D+00 E= 1.089636D+00 MO Center= 1.5D-01, 4.7D-03, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.165381 2 N py 13 -1.036526 2 N py 8 -0.464223 1 C py Vector 17 Occ=0.000000D+00 E= 1.094261D+00 MO Center= 2.4D-01, 1.3D-02, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.160635 2 N px 12 -0.991978 2 N px 2 0.425496 1 C s 9 -0.375992 1 C pz 7 -0.287025 1 C px 5 0.174923 1 C pz 15 -0.158626 2 N s 18 -0.150454 2 N pz center of mass -------------- x = -0.14243279 y = -0.05160093 z = -0.11096545 moments of inertia (a.u.) ------------------ 36.257717474529 -0.835414111859 13.093985040313 -0.835414111859 41.954604413014 1.961778264813 13.093985040313 1.961778264813 5.938804611560 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028515 0.947661 0.947661 -1.923837 1 0 1 0 0.010610 0.353826 0.353826 -0.697042 1 0 0 1 -1.137981 0.911677 0.911677 -2.961335 2 2 0 0 -8.943945 -6.063363 -6.063363 3.182781 2 1 1 0 -0.041125 -0.279045 -0.279045 0.516964 2 1 0 1 0.823043 3.578410 3.578410 -6.333778 2 0 2 0 -8.673958 -4.385199 -4.385199 0.096440 2 0 1 1 0.114207 0.508677 0.508677 -0.903146 2 0 0 2 -6.805706 -14.680174 -14.680174 22.554642 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.657995 -0.126422 1.113861 -0.022012 -0.002906 0.028724 2 N 0.289097 0.008823 -0.956154 0.037193 0.004163 0.012611 3 H 0.000454 -0.000272 -2.951424 -0.015181 -0.001256 -0.041335 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 18 energy= -92.873088 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 265.1 Time prior to 1st pass: 265.1 #quartets = 3.071D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302065 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610886 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8809664956 -1.17D+02 3.12D-04 3.11D-05 265.4 d= 0,ls=0.0,diis 2 -92.8809725206 -6.02D-06 9.75D-05 1.96D-06 265.5 d= 0,ls=0.0,diis 3 -92.8809719583 5.62D-07 7.21D-05 7.56D-06 265.5 d= 0,ls=0.0,diis 4 -92.8809727592 -8.01D-07 1.09D-05 5.50D-08 265.5 d= 0,ls=0.0,diis 5 -92.8809727671 -7.88D-09 1.26D-06 9.45D-10 265.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8809727672 -1.33D-10 3.31D-07 4.74D-11 265.6 d= 0,ls=0.0,diis 7 -92.8809727672 -8.17D-12 3.33D-08 1.36D-13 265.7 Total DFT energy = -92.880972767236 One electron energy = -171.887398663272 Coulomb energy = 67.727138107554 Exchange-Corr. energy = -12.548207068120 Nuclear repulsion energy = 23.827494856602 Numeric. integr. density = 14.000001212202 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429268D+01 MO Center= 5.5D-03, -1.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017470D+01 MO Center= -3.1D-01, -6.1D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.480685D-01 MO Center= -1.1D-01, -3.1D-02, -2.5D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610975 2 N s 10 -0.211226 2 N s 11 0.207401 2 N s 5 -0.186197 1 C pz 2 0.155826 1 C s Vector 4 Occ=2.000000D+00 E=-6.555915D-01 MO Center= -8.2D-03, -1.3D-02, -8.4D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383880 2 N pz 18 0.284369 2 N pz 19 -0.259305 3 H s 15 -0.243677 2 N s 6 0.180801 1 C s Vector 5 Occ=2.000000D+00 E=-3.700510D-01 MO Center= -6.6D-02, -2.8D-02, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.441818 2 N px 12 0.419361 2 N px 3 0.274901 1 C px 7 0.204678 1 C px Vector 6 Occ=2.000000D+00 E=-3.685619D-01 MO Center= -8.6D-02, -3.0D-02, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.452038 2 N py 13 0.428836 2 N py 4 0.287487 1 C py 8 0.212254 1 C py Vector 7 Occ=2.000000D+00 E=-3.029868D-01 MO Center= -3.5D-01, -6.9D-02, 8.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.837174 1 C s 5 0.351231 1 C pz 15 -0.327994 2 N s 9 0.173952 1 C pz 1 -0.166279 1 C s Vector 8 Occ=0.000000D+00 E= 1.985829D-02 MO Center= -1.7D-01, -4.0D-02, 5.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.599343 1 C px 16 -0.494982 2 N px 20 0.481611 3 H s 3 0.430842 1 C px 15 -0.368602 2 N s 12 -0.294881 2 N px 9 0.184574 1 C pz 18 0.152261 2 N pz Vector 9 Occ=0.000000D+00 E= 3.350564D-02 MO Center= -2.3D-01, -5.0D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.691674 1 C py 17 -0.554759 2 N py 4 0.452287 1 C py 13 -0.330102 2 N py Vector 10 Occ=0.000000D+00 E= 9.341693D-02 MO Center= -5.0D-02, -6.8D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.389029 3 H s 15 -1.000991 2 N s 18 0.618526 2 N pz 7 -0.272245 1 C px 14 0.240542 2 N pz 16 0.220616 2 N px 5 -0.184949 1 C pz Vector 11 Occ=0.000000D+00 E= 4.158122D-01 MO Center= -3.3D-01, -6.5D-02, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.238238 1 C s 15 -2.170912 2 N s 9 -2.072948 1 C pz 18 -1.335034 2 N pz 7 0.600892 1 C px 20 -0.520734 3 H s 16 0.300061 2 N px 14 -0.202711 2 N pz Vector 12 Occ=0.000000D+00 E= 6.748324D-01 MO Center= -1.9D-01, -2.9D-02, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.924723 3 H s 19 0.866682 3 H s 5 -0.759201 1 C pz 18 -0.452026 2 N pz 2 0.308871 1 C s 9 0.273277 1 C pz 6 0.255009 1 C s 15 -0.191499 2 N s 16 0.151418 2 N px Vector 13 Occ=0.000000D+00 E= 7.392683D-01 MO Center= -3.2D-01, -6.3D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057660 1 C py 4 1.040643 1 C py Vector 14 Occ=0.000000D+00 E= 7.419817D-01 MO Center= -3.0D-01, -6.1D-02, 6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.025306 1 C px 7 -1.021237 1 C px 9 -0.243911 1 C pz 20 -0.212789 3 H s 19 0.168324 3 H s Vector 15 Occ=0.000000D+00 E= 9.807093D-01 MO Center= -2.9D-01, -5.9D-02, 5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.332983 1 C s 2 -0.870086 1 C s 5 -0.759201 1 C pz 19 -0.583589 3 H s 18 -0.496750 2 N pz 15 -0.358731 2 N s 16 0.269187 2 N px 14 -0.264985 2 N pz 9 0.229176 1 C pz 20 0.228211 3 H s Vector 16 Occ=0.000000D+00 E= 1.089041D+00 MO Center= 4.8D-03, -1.7D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177135 2 N py 13 -1.039986 2 N py 8 -0.482080 1 C py Vector 17 Occ=0.000000D+00 E= 1.090188D+00 MO Center= 6.2D-02, -1.3D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.165722 2 N px 12 -1.022287 2 N px 7 -0.424579 1 C px 2 0.273827 1 C s 9 -0.223954 1 C pz center of mass -------------- x = -0.25290686 y = -0.06746991 z = -0.13477619 moments of inertia (a.u.) ------------------ 38.478051109224 -0.341439871114 9.006407786228 -0.341439871114 40.759087995185 1.378361463246 9.006407786228 1.378361463246 2.382976293041 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.066242 1.740857 1.740857 -3.415471 1 0 1 0 0.024758 0.468028 0.468028 -0.911299 1 0 0 1 -1.175063 1.053852 1.053852 -3.282766 2 2 0 0 -8.708541 -5.369189 -5.369189 2.029837 2 1 1 0 -0.023065 -0.212118 -0.212118 0.401172 2 1 0 1 0.523723 2.283527 2.283527 -4.043330 2 0 2 0 -8.577395 -4.332179 -4.332179 0.086963 2 0 1 1 0.072521 0.319271 0.319271 -0.566022 2 0 0 2 -6.852360 -15.315368 -15.315368 23.778376 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.581531 -0.115629 1.137044 -0.006292 -0.000623 0.006116 2 N 0.010483 -0.031036 -1.021956 0.011538 0.000799 0.009786 3 H 0.000333 -0.000272 -2.951337 -0.005246 -0.000176 -0.015902 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.880973 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 265.9 Time prior to 1st pass: 265.9 #quartets = 3.071D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302057 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610846 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826676937 -1.17D+02 1.31D-04 6.65D-06 266.4 d= 0,ls=0.0,diis 2 -92.8826687314 -1.04D-06 5.60D-05 1.15D-06 266.4 d= 0,ls=0.0,diis 3 -92.8826686184 1.13D-07 4.23D-05 2.22D-06 266.5 d= 0,ls=0.0,diis 4 -92.8826688412 -2.23D-07 9.00D-06 6.94D-08 266.5 d= 0,ls=0.0,diis 5 -92.8826688502 -8.95D-09 7.98D-07 1.88D-10 266.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826688502 -3.36D-11 1.44D-07 5.42D-12 266.6 d= 0,ls=0.0,diis 7 -92.8826688502 -1.35D-12 1.47D-08 1.87D-14 266.6 Total DFT energy = -92.882668850203 One electron energy = -172.387437858944 Coulomb energy = 67.979000293792 Exchange-Corr. energy = -12.567579779867 Nuclear repulsion energy = 24.093348494816 Numeric. integr. density = 14.000001653886 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429068D+01 MO Center= -1.0D-01, -2.3D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984592 2 N s Vector 2 Occ=2.000000D+00 E=-1.017119D+01 MO Center= -2.3D-01, -4.9D-02, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.517199D-01 MO Center= -1.4D-01, -3.0D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613005 2 N s 10 -0.212530 2 N s 11 0.208890 2 N s 5 -0.192219 1 C pz 2 0.155804 1 C s Vector 4 Occ=2.000000D+00 E=-6.667713D-01 MO Center= -7.2D-02, -1.6D-02, -8.7D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.388838 2 N pz 18 0.283211 2 N pz 19 -0.263339 3 H s 15 -0.237349 2 N s 6 0.170670 1 C s Vector 5 Occ=2.000000D+00 E=-3.717414D-01 MO Center= -1.4D-01, -3.1D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.409038 2 N py 13 0.388665 2 N py 4 0.259131 1 C py 16 -0.197899 2 N px 8 0.187250 1 C py 12 -0.188042 2 N px Vector 6 Occ=2.000000D+00 E=-3.717414D-01 MO Center= -1.4D-01, -3.1D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.406453 2 N px 12 0.386209 2 N px 3 0.257493 1 C px 17 0.197960 2 N py 13 0.188100 2 N py 7 0.186067 1 C px Vector 7 Occ=2.000000D+00 E=-3.011446D-01 MO Center= -2.6D-01, -5.6D-02, 9.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845429 1 C s 5 0.352686 1 C pz 15 -0.340047 2 N s 9 0.173155 1 C pz 1 -0.168215 1 C s 18 -0.152437 2 N pz 14 -0.150003 2 N pz Vector 8 Occ=0.000000D+00 E= 3.738319D-02 MO Center= -2.0D-01, -4.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643138 1 C py 17 -0.514688 2 N py 4 0.415448 1 C py 13 -0.302024 2 N py 7 -0.280527 1 C px 16 0.224518 2 N px 3 -0.181218 1 C px Vector 9 Occ=0.000000D+00 E= 3.738319D-02 MO Center= -2.0D-01, -4.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.639145 1 C px 16 -0.511497 2 N px 3 0.412870 1 C px 12 -0.300151 2 N px 8 0.280469 1 C py 17 -0.224455 2 N py 4 0.181176 1 C py Vector 10 Occ=0.000000D+00 E= 9.142023D-02 MO Center= 1.4D-02, 2.9D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.515315 3 H s 15 -1.084273 2 N s 18 0.647632 2 N pz 14 0.227115 2 N pz 19 0.180228 3 H s 5 -0.165790 1 C pz 6 -0.155588 1 C s Vector 11 Occ=0.000000D+00 E= 4.172113D-01 MO Center= -2.4D-01, -5.2D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.293812 1 C s 15 -2.215210 2 N s 9 -2.180548 1 C pz 18 -1.374693 2 N pz 20 -0.521189 3 H s 7 0.228292 1 C px 14 -0.191782 2 N pz Vector 12 Occ=0.000000D+00 E= 6.646727D-01 MO Center= -7.5D-02, -1.6D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.952816 3 H s 19 0.894466 3 H s 5 -0.723637 1 C pz 18 -0.470502 2 N pz 2 0.323997 1 C s 6 0.286206 1 C s 15 -0.264390 2 N s 9 0.192591 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398638D-01 MO Center= -2.3D-01, -5.0D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.051524 1 C px 3 1.036468 1 C px Vector 14 Occ=0.000000D+00 E= 7.398638D-01 MO Center= -2.3D-01, -5.0D-02, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.056845 1 C py 4 1.041710 1 C py Vector 15 Occ=0.000000D+00 E= 9.927213D-01 MO Center= -2.4D-01, -5.2D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.468802 1 C s 2 -0.982411 1 C s 5 -0.773490 1 C pz 18 -0.582285 2 N pz 19 -0.518725 3 H s 15 -0.361273 2 N s 9 0.202748 1 C pz 14 -0.195766 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089030D+00 MO Center= -1.0D-01, -2.3D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.174311 2 N px 12 -1.033611 2 N px 7 -0.488256 1 C px Vector 17 Occ=0.000000D+00 E= 1.089030D+00 MO Center= -1.0D-01, -2.3D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180672 2 N py 13 -1.039210 2 N py 8 -0.490906 1 C py center of mass -------------- x = -0.29131191 y = -0.06376750 z = -0.16501602 moments of inertia (a.u.) ------------------ 39.626259706021 -0.094225801547 4.146140230642 -0.094225801547 40.039843542426 0.900087546994 4.146140230642 0.900087546994 0.454494944440 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.123436 2.028644 2.028644 -3.933852 1 0 1 0 0.026879 0.444086 0.444086 -0.861293 1 0 0 1 -1.179479 1.255783 1.255783 -3.691045 2 2 0 0 -8.585569 -4.974319 -4.974319 1.363069 2 1 1 0 -0.012777 -0.155379 -0.155379 0.297980 2 1 0 1 0.195472 0.810036 0.810036 -1.424600 2 0 2 0 -8.529804 -4.297473 -4.297473 0.065142 2 0 1 1 0.042824 0.175191 0.175191 -0.307557 2 0 0 2 -6.916416 -15.703088 -15.703088 24.489759 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.427045 -0.093223 1.131522 0.001146 0.000251 -0.010955 2 N -0.195982 -0.043093 -1.075560 -0.000905 -0.000200 0.008666 3 H 0.000293 -0.000304 -2.951255 -0.000241 -0.000050 0.002289 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 20 energy= -92.882669 string: sum0,sum0_old= 0.16133557342806784 0.16843409337375795 1 T 0.10000000000000002 3 @zts 8 0.008604 0.038700 -92.9075496 -92.7835044 -92.8826689 -92.7818353 -92.8462875 string: Path Energy # 8 string: 1 -92.907549585298867 string: 2 -92.904603519242812 string: 3 -92.897013709713974 string: 4 -92.885091332028324 string: 5 -92.869120813060988 string: 6 -92.849588541815024 string: 7 -92.827761975078971 string: 8 -92.806189646828912 string: 9 -92.789713251057847 string: 10 -92.781835337839183 string: 11 -92.783504392542511 string: 12 -92.793231420004957 string: 13 -92.808070785025222 string: 14 -92.824775000545131 string: 15 -92.841204821818110 string: 16 -92.854763789627100 string: 17 -92.865003109951132 string: 18 -92.873088270189768 string: 19 -92.880972767236216 string: 20 -92.882668850203189 string: iteration # 9 string: = 2.2907951441243118E-002 string: = 0.33897370545482430 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 266.9 Time prior to 1st pass: 266.9 #quartets = 3.069D+03 #integrals = 1.137D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302050 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610805 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075702198 -1.17D+02 1.22D-04 5.00D-06 267.2 d= 0,ls=0.0,diis 2 -92.9075707138 -4.94D-07 4.05D-05 7.28D-07 267.2 d= 0,ls=0.0,diis 3 -92.9075707908 -7.70D-08 1.07D-05 7.68D-08 267.3 d= 0,ls=0.0,diis 4 -92.9075707918 -1.04D-09 6.31D-06 8.16D-08 267.4 d= 0,ls=0.0,diis 5 -92.9075708003 -8.54D-09 6.74D-07 1.99D-10 267.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075708004 -2.78D-11 1.40D-07 1.89D-11 267.4 d= 0,ls=0.0,diis 7 -92.9075708004 -2.44D-12 1.27D-08 2.20D-14 267.5 Total DFT energy = -92.907570800374 One electron energy = -172.076090674414 Coulomb energy = 67.846976927981 Exchange-Corr. energy = -12.565959329569 Nuclear repulsion energy = 23.887502275628 Numeric. integr. density = 14.000000210310 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427773D+01 MO Center= -8.2D-08, 4.2D-08, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985342 2 N s Vector 2 Occ=2.000000D+00 E=-1.017788D+01 MO Center= 8.2D-08, -4.7D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.452541D-01 MO Center= -9.3D-09, -4.4D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608565 2 N s 5 0.211784 1 C pz 14 -0.197494 2 N pz 10 -0.195222 2 N s 11 0.187764 2 N s 2 0.173204 1 C s 18 -0.162532 2 N pz 1 -0.156130 1 C s Vector 4 Occ=2.000000D+00 E=-6.034261D-01 MO Center= 4.5D-08, -3.3D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.397998 1 C s 5 -0.307987 1 C pz 19 0.288743 3 H s 9 -0.184300 1 C pz 15 -0.176212 2 N s Vector 5 Occ=2.000000D+00 E=-3.660549D-01 MO Center= -7.4D-07, 3.3D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565577 2 N s 14 0.416725 2 N pz 18 0.359156 2 N pz 5 -0.239060 1 C pz 20 0.154687 3 H s Vector 6 Occ=2.000000D+00 E=-3.644090D-01 MO Center= -6.7D-09, -2.2D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378228 2 N py 4 0.364446 1 C py 17 0.333829 2 N py 8 0.329043 1 C py Vector 7 Occ=2.000000D+00 E=-3.644090D-01 MO Center= 6.4D-07, -9.4D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378228 2 N px 3 0.364446 1 C px 16 0.333829 2 N px 7 0.329043 1 C px Vector 8 Occ=0.000000D+00 E= 3.066674D-02 MO Center= 1.4D-08, -2.1D-07, -1.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.675444 1 C py 17 -0.642204 2 N py 13 -0.402626 2 N py 4 0.384085 1 C py Vector 9 Occ=0.000000D+00 E= 3.066674D-02 MO Center= 3.2D-07, -4.7D-09, -1.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.675444 1 C px 16 -0.642204 2 N px 12 -0.402626 2 N px 3 0.384085 1 C px Vector 10 Occ=0.000000D+00 E= 1.023378D-01 MO Center= -2.8D-07, 2.2D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.703726 3 H s 6 1.695124 1 C s 9 -0.526191 1 C pz 18 0.259034 2 N pz 5 -0.234314 1 C pz 15 -0.234385 2 N s 19 -0.176557 3 H s 14 0.175492 2 N pz Vector 11 Occ=0.000000D+00 E= 3.656382D-01 MO Center= 3.0D-08, -6.1D-09, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.924349 1 C pz 15 -2.857988 2 N s 20 1.995384 3 H s 6 1.429146 1 C s 18 1.230052 2 N pz 19 -0.341438 3 H s 2 -0.177443 1 C s 5 0.165294 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942232D-01 MO Center= 9.1D-08, -3.0D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069836 1 C py 4 1.050968 1 C py Vector 13 Occ=0.000000D+00 E= 6.942232D-01 MO Center= 2.2D-07, -5.2D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069836 1 C px 3 1.050968 1 C px Vector 14 Occ=0.000000D+00 E= 8.519678D-01 MO Center= 2.5D-07, -2.0D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.413476 1 C pz 15 -1.067128 2 N s 20 0.998783 3 H s 5 -0.898666 1 C pz 19 0.620731 3 H s 6 -0.312064 1 C s 14 -0.185714 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006337D+00 MO Center= -7.1D-08, -1.9D-08, 7.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.540685 2 N pz 6 1.347155 1 C s 15 -1.342634 2 N s 19 0.886877 3 H s 9 0.823166 1 C pz 5 0.593441 1 C pz 20 -0.525120 3 H s 14 -0.472871 2 N pz 2 0.221266 1 C s 11 -0.170069 2 N s Vector 16 Occ=0.000000D+00 E= 1.136863D+00 MO Center= -8.6D-08, 2.6D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.194063 2 N py 13 -1.043543 2 N py 8 -0.462713 1 C py Vector 17 Occ=0.000000D+00 E= 1.136863D+00 MO Center= -2.2D-07, 4.3D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.194063 2 N px 12 -1.043543 2 N px 7 -0.462713 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11092877 moments of inertia (a.u.) ------------------ 40.664929818949 0.000000000000 0.000004437826 0.000000000000 40.664929818949 -0.000002367737 0.000004437826 -0.000002367737 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070525 -0.550922 -0.550922 0.031319 2 2 0 0 -8.434791 -4.217396 -4.217396 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.434791 -4.217396 -4.217396 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.443869 -16.133010 -16.133010 24.822150 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.946702 0.000000 -0.000000 0.010628 2 N -0.000000 0.000000 1.237783 -0.000000 0.000000 -0.011999 3 H -0.000000 0.000000 -2.952953 -0.000000 0.000000 0.001371 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.907571 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 267.7 Time prior to 1st pass: 267.7 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302040 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610755 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8291772628 -1.17D+02 3.21D-02 4.27D-01 268.1 d= 0,ls=0.0,diis 2 -92.9037003978 -7.45D-02 4.17D-03 5.22D-03 268.1 d= 0,ls=0.0,diis 3 -92.9037763986 -7.60D-05 2.66D-03 8.10D-03 268.2 d= 0,ls=0.0,diis 4 -92.9044722921 -6.96D-04 9.35D-04 1.48D-03 268.2 d= 0,ls=0.0,diis 5 -92.9046382144 -1.66D-04 5.40D-05 2.05D-06 268.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046385653 -3.51D-07 4.75D-06 4.56D-09 268.3 d= 0,ls=0.0,diis 7 -92.9046385664 -1.02D-09 1.24D-06 4.45D-10 268.4 Total DFT energy = -92.904638566360 One electron energy = -172.142011679689 Coulomb energy = 67.879695394693 Exchange-Corr. energy = -12.568206458101 Nuclear repulsion energy = 23.925884176738 Numeric. integr. density = 14.000000379801 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427810D+01 MO Center= -9.2D-02, 5.5D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985194 2 N s Vector 2 Occ=2.000000D+00 E=-1.017722D+01 MO Center= 7.8D-02, -4.2D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984570 1 C s Vector 3 Occ=2.000000D+00 E=-9.458498D-01 MO Center= -2.7D-02, 1.8D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595651 2 N s 5 0.207362 1 C pz 10 -0.194784 2 N s 14 -0.194988 2 N pz 11 0.189055 2 N s 2 0.173897 1 C s 1 -0.156292 1 C s 18 -0.154888 2 N pz 6 0.154111 1 C s Vector 4 Occ=2.000000D+00 E=-6.039178D-01 MO Center= 4.0D-02, -2.2D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398957 1 C s 5 -0.309581 1 C pz 19 0.290116 3 H s 15 -0.190148 2 N s 9 -0.177304 1 C pz 20 0.151845 3 H s Vector 5 Occ=2.000000D+00 E=-3.706862D-01 MO Center= -1.5D-01, 8.9D-02, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.449071 2 N s 14 0.263996 2 N pz 12 -0.252567 2 N px 18 0.223628 2 N pz 16 -0.222374 2 N px 5 -0.192037 1 C pz 3 -0.188114 1 C px 7 -0.182419 1 C px 6 -0.155272 1 C s Vector 6 Occ=2.000000D+00 E=-3.647942D-01 MO Center= -1.1D-02, 8.8D-03, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.330661 2 N py 4 0.317647 1 C py 17 0.292130 2 N py 8 0.286566 1 C py 12 0.184786 2 N px 3 0.177513 1 C px 16 0.163253 2 N px 7 0.160144 1 C px Vector 7 Occ=2.000000D+00 E=-3.604476D-01 MO Center= 6.9D-02, -3.6D-02, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.351107 2 N s 14 0.326533 2 N pz 18 0.282113 2 N pz 3 0.256383 1 C px 7 0.220312 1 C px 12 0.207581 2 N px 16 0.182491 2 N px Vector 8 Occ=0.000000D+00 E= 1.504732D-02 MO Center= 1.1D-01, -5.8D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.537390 1 C s 20 -0.518601 3 H s 7 0.510091 1 C px 16 -0.509278 2 N px 12 -0.336329 2 N px 3 0.308426 1 C px 8 -0.285343 1 C py 17 0.284543 2 N py 13 0.187961 2 N py 9 -0.179368 1 C pz Vector 9 Occ=0.000000D+00 E= 3.055050D-02 MO Center= 4.5D-03, -2.3D-04, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590068 1 C py 17 -0.560184 2 N py 13 -0.351213 2 N py 4 0.335735 1 C py 7 0.329753 1 C px 16 -0.313053 2 N px 12 -0.196272 2 N px 3 0.187622 1 C px Vector 10 Occ=0.000000D+00 E= 1.217665D-01 MO Center= -6.3D-02, 3.5D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.674041 3 H s 6 1.639632 1 C s 9 -0.512144 1 C pz 7 -0.326725 1 C px 18 0.298262 2 N pz 15 -0.270998 2 N s 5 -0.238866 1 C pz 16 0.199184 2 N px 8 0.181775 1 C py 14 0.174937 2 N pz Vector 11 Occ=0.000000D+00 E= 3.618873D-01 MO Center= -5.6D-02, 3.3D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.839633 1 C pz 15 -2.810425 2 N s 20 1.882906 3 H s 6 1.442665 1 C s 18 1.182542 2 N pz 19 -0.312758 3 H s 7 -0.278881 1 C px 16 -0.230691 2 N px 2 -0.168397 1 C s 8 0.160352 1 C py Vector 12 Occ=0.000000D+00 E= 6.944652D-01 MO Center= 8.6D-02, -4.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933668 1 C py 4 0.917410 1 C py 7 -0.521772 1 C px 3 0.512686 1 C px Vector 13 Occ=0.000000D+00 E= 6.987805D-01 MO Center= 2.2D-01, -1.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.916113 1 C px 7 -0.913809 1 C px 4 -0.511934 1 C py 8 0.510297 1 C py 20 -0.238827 3 H s 9 -0.237457 1 C pz 15 0.159020 2 N s Vector 14 Occ=0.000000D+00 E= 8.376545D-01 MO Center= 2.0D-01, -1.1D-01, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.301742 1 C pz 15 -1.015513 2 N s 20 0.884885 3 H s 5 -0.831422 1 C pz 19 0.687589 3 H s 6 -0.329446 1 C s 14 -0.209623 2 N pz Vector 15 Occ=0.000000D+00 E= 9.944704D-01 MO Center= -3.7D-02, 2.3D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.484532 2 N pz 6 1.279748 1 C s 15 -1.212578 2 N s 19 0.844886 3 H s 5 0.684449 1 C pz 20 -0.633791 3 H s 9 0.552304 1 C pz 14 -0.424502 2 N pz 2 0.289150 1 C s Vector 16 Occ=0.000000D+00 E= 1.136376D+00 MO Center= -9.4D-02, 5.6D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.042560 2 N py 13 -0.910865 2 N py 16 0.582624 2 N px 12 -0.509028 2 N px 8 -0.404586 1 C py 7 -0.226099 1 C px Vector 17 Occ=0.000000D+00 E= 1.140575D+00 MO Center= -2.2D-01, 1.3D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.002829 2 N px 12 -0.878186 2 N px 17 -0.560720 2 N py 13 0.491135 2 N py 6 -0.437386 1 C s 9 -0.357173 1 C pz 7 -0.341994 1 C px 2 0.278287 1 C s 14 0.233570 2 N pz 15 0.206698 2 N s center of mass -------------- x = -0.02504560 y = 0.01854089 z = 0.07690778 moments of inertia (a.u.) ------------------ 39.773062635988 0.378888283022 4.539766981304 0.378888283022 40.222313320274 -2.599722591974 4.539766981304 -2.599722591974 0.880970388201 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.031237 0.184648 0.184648 -0.338060 1 0 1 0 -0.019129 -0.134644 -0.134644 0.250158 1 0 0 1 -1.055149 -0.313559 -0.313559 -0.428030 2 2 0 0 -8.449601 -4.395291 -4.395291 0.340981 2 1 1 0 0.008664 0.102176 0.102176 -0.195688 2 1 0 1 0.186795 1.241076 1.241076 -2.295358 2 0 2 0 -8.439972 -4.276264 -4.276264 0.112556 2 0 1 1 -0.107401 -0.713294 -0.713294 1.319186 2 0 0 2 -7.391934 -15.786927 -15.786927 24.181919 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.146670 -0.079073 -0.964942 0.015712 -0.008767 0.008571 2 N -0.173990 0.103538 1.187784 -0.006548 0.003633 -0.016459 3 H -0.000152 -0.000175 -2.952868 -0.009163 0.005133 0.007888 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904639 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 268.6 Time prior to 1st pass: 268.6 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302034 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610724 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.5945201346 -1.16D+02 6.63D-02 1.49D+00 268.9 d= 0,ls=0.0,diis 2 -92.8914944334 -2.97D-01 1.22D-02 3.91D-02 268.9 d= 0,ls=0.0,diis 3 -92.8803001390 1.12D-02 9.38D-03 1.56D-01 268.9 d= 0,ls=0.0,diis 4 -92.8963526424 -1.61D-02 1.90D-03 4.72D-03 269.0 d= 0,ls=0.0,diis 5 -92.8969173987 -5.65D-04 1.37D-04 1.24D-05 269.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8969195499 -2.15D-06 1.47D-05 5.79D-08 269.1 d= 0,ls=0.0,diis 7 -92.8969195631 -1.32D-08 1.75D-06 6.70D-10 269.2 Total DFT energy = -92.896919563080 One electron energy = -171.880486224568 Coulomb energy = 67.741984948795 Exchange-Corr. energy = -12.556686392059 Nuclear repulsion energy = 23.798268104753 Numeric. integr. density = 14.000000094869 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428156D+01 MO Center= -1.7D-01, 1.0D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984922 2 N s Vector 2 Occ=2.000000D+00 E=-1.017889D+01 MO Center= 1.6D-01, -8.5D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984579 1 C s Vector 3 Occ=2.000000D+00 E=-9.443170D-01 MO Center= -4.8D-02, 3.2D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569777 2 N s 5 0.192877 1 C pz 10 -0.193558 2 N s 11 0.191423 2 N s 14 -0.186055 2 N pz 2 0.174857 1 C s 6 0.163007 1 C s 1 -0.155490 1 C s Vector 4 Occ=2.000000D+00 E=-5.995266D-01 MO Center= 7.8D-02, -4.2D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405853 1 C s 5 -0.309138 1 C pz 19 0.289212 3 H s 15 -0.230335 2 N s 9 -0.165348 1 C pz 20 0.157484 3 H s Vector 5 Occ=2.000000D+00 E=-3.762991D-01 MO Center= -2.0D-01, 1.2D-01, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472344 2 N s 12 -0.275438 2 N px 16 -0.241396 2 N px 14 0.218566 2 N pz 5 -0.205623 1 C pz 6 -0.197874 1 C s 18 0.180738 2 N pz 7 -0.169986 1 C px 3 -0.160178 1 C px 13 0.154242 2 N py Vector 6 Occ=2.000000D+00 E=-3.636627D-01 MO Center= -1.8D-02, 1.5D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.332143 2 N py 4 0.315104 1 C py 17 0.296156 2 N py 8 0.285816 1 C py 12 0.185139 2 N px 3 0.175641 1 C px 16 0.165080 2 N px 7 0.159316 1 C px Vector 7 Occ=2.000000D+00 E=-3.551803D-01 MO Center= 4.9D-02, -2.1D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365429 2 N pz 15 0.333827 2 N s 18 0.312379 2 N pz 3 0.273532 1 C px 7 0.228374 1 C px 12 0.160555 2 N px 4 -0.152879 1 C py Vector 8 Occ=0.000000D+00 E=-1.496905D-02 MO Center= 1.4D-01, -7.2D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671244 1 C s 20 -0.613502 3 H s 16 -0.454168 2 N px 7 0.414608 1 C px 12 -0.328110 2 N px 3 0.283523 1 C px 17 0.252829 2 N py 8 -0.231738 1 C py 9 -0.193253 1 C pz 13 0.182768 2 N py Vector 9 Occ=0.000000D+00 E= 2.698933D-02 MO Center= 1.6D-02, -4.2D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.585988 1 C py 17 -0.554068 2 N py 13 -0.350602 2 N py 4 0.338720 1 C py 7 0.326640 1 C px 16 -0.308847 2 N px 12 -0.195432 2 N px 3 0.188809 1 C px Vector 10 Occ=0.000000D+00 E= 1.483257D-01 MO Center= -4.6D-02, 2.6D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.725622 3 H s 6 1.594762 1 C s 9 -0.560239 1 C pz 7 -0.482071 1 C px 18 0.355851 2 N pz 15 -0.302031 2 N s 8 0.266893 1 C py 5 -0.263630 1 C pz 16 0.236256 2 N px 14 0.174850 2 N pz Vector 11 Occ=0.000000D+00 E= 3.542279D-01 MO Center= -1.9D-02, 1.4D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.657314 2 N s 9 2.580622 1 C pz 20 1.524027 3 H s 6 1.506691 1 C s 18 1.074932 2 N pz 7 -0.536702 1 C px 16 -0.413927 2 N px 8 0.307561 1 C py 17 0.234226 2 N py 19 -0.234224 3 H s Vector 12 Occ=0.000000D+00 E= 6.956350D-01 MO Center= 1.8D-01, -9.5D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.934644 1 C py 4 0.918137 1 C py 7 -0.520988 1 C px 3 0.511787 1 C px Vector 13 Occ=0.000000D+00 E= 7.113996D-01 MO Center= 3.9D-01, -2.1D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.914622 1 C px 7 -0.868411 1 C px 4 -0.509628 1 C py 9 -0.503605 1 C pz 8 0.482431 1 C py 20 -0.435729 3 H s 15 0.313805 2 N s 6 -0.236824 1 C s 18 -0.210453 2 N pz 16 0.173543 2 N px Vector 14 Occ=0.000000D+00 E= 8.114987D-01 MO Center= 2.7D-01, -1.5D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.891180 1 C pz 19 0.794386 3 H s 15 -0.734621 2 N s 5 -0.720716 1 C pz 20 0.552607 3 H s 6 -0.406764 1 C s 14 -0.247895 2 N pz 12 -0.172781 2 N px Vector 15 Occ=0.000000D+00 E= 9.643772D-01 MO Center= -7.6D-02, 4.6D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.263611 2 N pz 6 1.125763 1 C s 15 -0.927526 2 N s 20 -0.852099 3 H s 5 0.829821 1 C pz 19 0.810806 3 H s 2 0.361821 1 C s 14 -0.285534 2 N pz 16 -0.231059 2 N px 7 -0.171169 1 C px Vector 16 Occ=0.000000D+00 E= 1.133486D+00 MO Center= -1.8D-01, 1.1D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040468 2 N py 13 -0.910946 2 N py 16 0.579983 2 N px 12 -0.507784 2 N px 8 -0.400791 1 C py 7 -0.223410 1 C px Vector 17 Occ=0.000000D+00 E= 1.141097D+00 MO Center= -3.3D-01, 1.9D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.917959 2 N px 12 -0.821055 2 N px 6 -0.711017 1 C s 17 -0.512920 2 N py 9 -0.473440 1 C pz 13 0.459071 2 N py 14 0.428135 2 N pz 2 0.393301 1 C s 18 -0.376258 2 N pz 15 0.299599 2 N s center of mass -------------- x = -0.03813320 y = 0.03069657 z = 0.02558094 moments of inertia (a.u.) ------------------ 38.024795045335 1.456382893669 8.572654307589 1.456382893669 39.759754166776 -4.899535719463 8.572654307589 -4.899535719463 3.390458909089 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053940 0.284310 0.284310 -0.514679 1 0 1 0 -0.033380 -0.223813 -0.223813 0.414247 1 0 0 1 -1.018616 0.051209 0.051209 -1.121034 2 2 0 0 -8.530428 -4.915627 -4.915627 1.300826 2 1 1 0 0.033768 0.388834 0.388834 -0.743901 2 1 0 1 0.349371 2.323891 2.323891 -4.298412 2 0 2 0 -8.492579 -4.459560 -4.459560 0.426541 2 0 1 1 -0.200476 -1.330291 -1.330291 2.460105 2 0 0 2 -7.304346 -15.117567 -15.117567 22.930787 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.299428 -0.160731 -0.978148 0.030766 -0.017155 -0.001649 2 N -0.330126 0.196954 1.100088 -0.014510 0.008064 -0.007401 3 H -0.000363 -0.000044 -2.952760 -0.016256 0.009091 0.009050 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896920 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 269.4 Time prior to 1st pass: 269.4 #quartets = 3.070D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302029 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610694 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.1977696908 -1.16D+02 1.07D-01 3.05D+00 269.7 d= 0,ls=0.0,diis 2 -92.8632519578 -6.65D-01 2.67D-02 1.89D-01 269.8 d= 0,ls=0.0,diis 3 -92.7833374173 7.99D-02 2.17D-02 9.41D-01 269.8 d= 0,ls=0.0,diis 4 -92.8836538929 -1.00D-01 3.00D-03 1.03D-02 269.9 d= 0,ls=0.0,diis 5 -92.8849402870 -1.29D-03 2.85D-04 4.89D-05 269.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8849482853 -8.00D-06 5.81D-05 2.18D-06 269.9 d= 0,ls=0.0,diis 7 -92.8849485900 -3.05D-07 2.07D-05 9.33D-08 270.0 d= 0,ls=0.0,diis 8 -92.8849485921 -2.10D-09 1.19D-05 1.21D-07 270.0 d= 0,ls=0.0,diis 9 -92.8849486000 -7.86D-09 4.91D-06 5.22D-08 270.1 Total DFT energy = -92.884948599993 One electron energy = -171.795233275259 Coulomb energy = 67.695242059756 Exchange-Corr. energy = -12.546858228715 Nuclear repulsion energy = 23.761900844224 Numeric. integr. density = 13.999999606166 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428415D+01 MO Center= -2.3D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984765 2 N s Vector 2 Occ=2.000000D+00 E=-1.017955D+01 MO Center= 2.5D-01, -1.3D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984612 1 C s Vector 3 Occ=2.000000D+00 E=-9.478845D-01 MO Center= -4.9D-02, 3.4D-02, 7.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546324 2 N s 10 -0.192473 2 N s 11 0.193175 2 N s 2 0.175986 1 C s 5 0.174821 1 C pz 14 -0.174523 2 N pz 6 0.165614 1 C s 1 -0.155218 1 C s Vector 4 Occ=2.000000D+00 E=-5.869399D-01 MO Center= 1.2D-01, -6.3D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416941 1 C s 5 -0.306982 1 C pz 19 0.284365 3 H s 15 -0.282536 2 N s 20 0.165087 3 H s 9 -0.157943 1 C pz Vector 5 Occ=2.000000D+00 E=-3.823363D-01 MO Center= -2.0D-01, 1.2D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466348 2 N s 12 -0.297988 2 N px 16 -0.260931 2 N px 6 -0.233360 1 C s 5 -0.208314 1 C pz 7 -0.166679 1 C px 13 0.166485 2 N py 14 0.155373 2 N pz Vector 6 Occ=2.000000D+00 E=-3.647751D-01 MO Center= -1.0D-02, 1.2D-02, 3.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.334840 2 N py 4 0.312008 1 C py 17 0.301006 2 N py 8 0.281874 1 C py 12 0.186301 2 N px 3 0.173597 1 C px 16 0.167476 2 N px 7 0.156831 1 C px Vector 7 Occ=2.000000D+00 E=-3.505904D-01 MO Center= 4.3D-02, -1.6D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401061 2 N pz 15 0.340688 2 N s 18 0.341125 2 N pz 3 0.281403 1 C px 7 0.225020 1 C px 4 -0.157111 1 C py Vector 8 Occ=0.000000D+00 E=-4.190070D-02 MO Center= 1.4D-01, -7.4D-02, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.699149 1 C s 20 -0.608045 3 H s 16 -0.414605 2 N px 7 0.336854 1 C px 12 -0.318835 2 N px 3 0.261011 1 C px 17 0.229944 2 N py 8 -0.188121 1 C py 19 -0.183799 3 H s 13 0.176952 2 N py Vector 9 Occ=0.000000D+00 E= 2.651228D-02 MO Center= 4.7D-02, -2.0D-02, -8.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.587065 1 C py 17 -0.550082 2 N py 13 -0.349082 2 N py 4 0.341744 1 C py 7 0.326636 1 C px 16 -0.306058 2 N px 12 -0.194225 2 N px 3 0.190142 1 C px Vector 10 Occ=0.000000D+00 E= 1.652446D-01 MO Center= -1.9D-02, 1.1D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.803102 3 H s 6 -1.485261 1 C s 9 0.700835 1 C pz 7 0.559455 1 C px 18 -0.374892 2 N pz 8 -0.308169 1 C py 5 0.301616 1 C pz 15 0.247922 2 N s 16 -0.243228 2 N px 3 0.182214 1 C px Vector 11 Occ=0.000000D+00 E= 3.461965D-01 MO Center= 1.4D-01, -7.3D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.539160 2 N s 9 -2.233615 1 C pz 6 -1.721076 1 C s 18 -0.957245 2 N pz 20 -0.959362 3 H s 7 0.789043 1 C px 16 0.535908 2 N px 8 -0.448906 1 C py 17 -0.302411 2 N py Vector 12 Occ=0.000000D+00 E= 6.966613D-01 MO Center= 2.7D-01, -1.5D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.934308 1 C py 4 0.918494 1 C py 7 -0.519834 1 C px 3 0.511036 1 C px Vector 13 Occ=0.000000D+00 E= 7.253951D-01 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.896009 1 C px 7 -0.834660 1 C px 9 -0.815868 1 C pz 20 -0.542818 3 H s 4 -0.497726 1 C py 8 0.460778 1 C py 15 0.414810 2 N s 6 -0.236918 1 C s 16 0.234974 2 N px 18 -0.222497 2 N pz Vector 14 Occ=0.000000D+00 E= 8.087790D-01 MO Center= 2.3D-01, -1.2D-01, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.248694 1 C pz 19 0.901746 3 H s 6 -0.627820 1 C s 5 -0.612286 1 C pz 14 -0.262394 2 N pz 18 -0.260073 2 N pz 15 -0.210697 2 N s 3 0.206366 1 C px 12 -0.175859 2 N px Vector 15 Occ=0.000000D+00 E= 9.275509D-01 MO Center= -6.0D-02, 3.8D-02, -4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.069790 1 C s 20 -1.036061 3 H s 18 1.029157 2 N pz 5 0.911272 1 C pz 19 0.775397 3 H s 15 -0.713896 2 N s 2 0.340743 1 C s 16 -0.340278 2 N px 9 -0.319627 1 C pz 17 0.193884 2 N py Vector 16 Occ=0.000000D+00 E= 1.130900D+00 MO Center= -2.4D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.041125 2 N py 13 -0.910855 2 N py 16 0.579266 2 N px 12 -0.506786 2 N px 8 -0.402647 1 C py 7 -0.224027 1 C px Vector 17 Occ=0.000000D+00 E= 1.140930D+00 MO Center= -3.9D-01, 2.2D-01, 5.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.876079 2 N px 12 -0.796186 2 N px 6 -0.763634 1 C s 14 0.526711 2 N pz 9 -0.500181 1 C pz 18 -0.493172 2 N pz 17 -0.489622 2 N py 13 0.445319 2 N py 2 0.338969 1 C s 15 0.338082 2 N s center of mass -------------- x = -0.01916721 y = 0.02316005 z = -0.04277401 moments of inertia (a.u.) ------------------ 34.928030001307 3.008076098362 11.436047126460 3.008076098362 38.540960167059 -6.510020270102 11.436047126460 -6.510020270102 7.017901934406 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.059476 0.158958 0.158958 -0.258440 1 0 1 0 -0.037375 -0.174853 -0.174853 0.312331 1 0 0 1 -0.967027 0.538414 0.538414 -2.043855 2 2 0 0 -8.646115 -5.654245 -5.654245 2.662375 2 1 1 0 0.077627 0.793743 0.793743 -1.509858 2 1 0 1 0.501928 3.103744 3.103744 -5.705561 2 0 2 0 -8.556878 -4.707630 -4.707630 0.858383 2 0 1 1 -0.285694 -1.763551 -1.763551 3.241407 2 0 0 2 -7.193446 -14.076985 -14.076985 20.960525 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.468495 -0.252300 -0.975602 0.039919 -0.022119 0.020582 2 N -0.438415 0.260892 0.966035 -0.015368 0.008459 -0.020652 3 H -0.000505 -0.000111 -2.952484 -0.024550 0.013660 0.000070 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 4 energy= -92.884949 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 270.4 Time prior to 1st pass: 270.4 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302021 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610643 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.5938269641 -1.15D+02 1.69D-01 5.10D+00 270.7 d= 0,ls=0.0,diis 2 -92.7700051403 -1.18D+00 5.52D-02 9.05D-01 270.7 d= 0,ls=0.0,diis 3 -92.4606226877 3.09D-01 4.24D-02 3.60D+00 270.8 d= 0,ls=0.0,diis 4 -92.8674311632 -4.07D-01 3.94D-03 1.52D-02 270.8 d= 0,ls=0.0,diis 5 -92.8693211732 -1.89D-03 7.69D-04 3.17D-04 270.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8693672480 -4.61D-05 1.36D-04 1.96D-05 270.9 d= 0,ls=0.0,diis 7 -92.8693697288 -2.48D-06 5.17D-05 3.87D-07 271.0 d= 0,ls=0.0,diis 8 -92.8693694656 2.63D-07 3.61D-05 2.93D-06 271.0 d= 0,ls=0.0,diis 9 -92.8693697893 -3.24D-07 3.12D-06 3.54D-09 271.1 Total DFT energy = -92.869369789264 One electron energy = -171.531436287489 Coulomb energy = 67.553097107266 Exchange-Corr. energy = -12.528933985494 Nuclear repulsion energy = 23.637903376453 Numeric. integr. density = 13.999999137194 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428891D+01 MO Center= -2.9D-01, 1.7D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984726 2 N s Vector 2 Occ=2.000000D+00 E=-1.018176D+01 MO Center= 3.3D-01, -1.8D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984676 1 C s Vector 3 Occ=2.000000D+00 E=-9.522988D-01 MO Center= -5.2D-02, 3.8D-02, 1.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531608 2 N s 11 0.193671 2 N s 10 -0.191449 2 N s 2 0.175888 1 C s 6 0.165627 1 C s 14 -0.158453 2 N pz 1 -0.154047 1 C s 5 0.151643 1 C pz Vector 4 Occ=2.000000D+00 E=-5.700198D-01 MO Center= 1.4D-01, -7.7D-02, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.429132 1 C s 15 -0.342978 2 N s 5 -0.300936 1 C pz 19 0.275708 3 H s 20 0.173166 3 H s 9 -0.155611 1 C pz Vector 5 Occ=2.000000D+00 E=-3.887412D-01 MO Center= -2.1D-01, 1.3D-01, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466661 2 N s 12 -0.309803 2 N px 16 -0.272156 2 N px 6 -0.267145 1 C s 5 -0.214512 1 C pz 13 0.172977 2 N py 7 -0.152114 1 C px 17 0.151875 2 N py Vector 6 Occ=2.000000D+00 E=-3.658116D-01 MO Center= -1.0D-02, 1.4D-02, 7.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.338129 2 N py 4 0.307363 1 C py 17 0.307852 2 N py 8 0.276796 1 C py 12 0.188177 2 N px 3 0.171056 1 C px 16 0.171327 2 N px 7 0.154044 1 C px Vector 7 Occ=2.000000D+00 E=-3.456985D-01 MO Center= 5.5D-02, -2.1D-02, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412413 2 N pz 18 0.357473 2 N pz 15 0.320781 2 N s 3 0.293889 1 C px 7 0.222557 1 C px 6 0.175378 1 C s 4 -0.164173 1 C py Vector 8 Occ=0.000000D+00 E=-6.473695D-02 MO Center= 1.2D-01, -6.2D-02, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.680083 1 C s 20 -0.582952 3 H s 16 -0.377759 2 N px 12 -0.301050 2 N px 7 0.275929 1 C px 3 0.239038 1 C px 18 -0.237570 2 N pz 17 0.208921 2 N py 19 -0.201921 3 H s 14 -0.170192 2 N pz Vector 9 Occ=0.000000D+00 E= 2.460734D-02 MO Center= 7.7D-02, -3.5D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.585756 1 C py 17 -0.542414 2 N py 4 0.346283 1 C py 13 -0.346882 2 N py 7 0.325990 1 C px 16 -0.301869 2 N px 3 0.192717 1 C px 12 -0.193050 2 N px Vector 10 Occ=0.000000D+00 E= 1.634600D-01 MO Center= 3.9D-03, -1.1D-03, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.783588 3 H s 6 -1.269419 1 C s 9 0.863000 1 C pz 7 0.541732 1 C px 18 -0.361096 2 N pz 5 0.338520 1 C pz 8 -0.296724 1 C py 16 -0.239140 2 N px 3 0.184922 1 C px Vector 11 Occ=0.000000D+00 E= 3.417281D-01 MO Center= 3.3D-01, -1.8D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.440750 2 N s 6 -1.974550 1 C s 9 -1.823977 1 C pz 7 1.055680 1 C px 18 -0.856731 2 N pz 16 0.624523 2 N px 8 -0.597588 1 C py 17 -0.352295 2 N py 20 -0.344576 3 H s Vector 12 Occ=0.000000D+00 E= 6.980121D-01 MO Center= 3.6D-01, -1.9D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933697 1 C py 4 0.918292 1 C py 7 -0.519629 1 C px 3 0.511056 1 C px Vector 13 Occ=0.000000D+00 E= 7.346769D-01 MO Center= 6.0D-01, -3.3D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.910743 1 C pz 3 0.859223 1 C px 7 -0.835019 1 C px 20 -0.524370 3 H s 4 -0.476527 1 C py 8 0.459684 1 C py 15 0.308686 2 N s 5 0.299935 1 C pz 16 0.250466 2 N px 2 0.163757 1 C s Vector 14 Occ=0.000000D+00 E= 8.325120D-01 MO Center= 1.4D-01, -7.5D-02, -8.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.924055 3 H s 6 0.866049 1 C s 9 -0.743058 1 C pz 5 0.570849 1 C pz 18 0.443699 2 N pz 3 -0.339156 1 C px 16 -0.311374 2 N px 15 -0.281330 2 N s 14 0.253696 2 N pz 4 0.191903 1 C py Vector 15 Occ=0.000000D+00 E= 8.888336D-01 MO Center= -2.2D-02, 1.7D-02, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.134173 3 H s 6 -0.952841 1 C s 5 -0.907813 1 C pz 19 -0.797100 3 H s 18 -0.769658 2 N pz 9 0.532611 1 C pz 15 0.527208 2 N s 16 0.372358 2 N px 2 -0.283286 1 C s 17 -0.211478 2 N py Vector 16 Occ=0.000000D+00 E= 1.126748D+00 MO Center= -3.0D-01, 1.8D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040152 2 N py 13 -0.910025 2 N py 16 0.578882 2 N px 12 -0.506462 2 N px 8 -0.403024 1 C py 7 -0.224294 1 C px Vector 17 Occ=0.000000D+00 E= 1.135756D+00 MO Center= -4.5D-01, 2.6D-01, 5.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.842472 2 N px 6 0.767687 1 C s 12 0.754365 2 N px 18 0.684969 2 N pz 14 -0.638179 2 N pz 17 0.472652 2 N py 9 0.440047 1 C pz 13 -0.423358 2 N py 15 -0.389260 2 N s 5 -0.249576 1 C pz center of mass -------------- x = -0.00665845 y = 0.01881385 z = -0.11544103 moments of inertia (a.u.) ------------------ 31.308988163870 4.966510729603 13.304056235791 4.966510729603 37.295306725018 -7.561484889573 13.304056235791 -7.561484889573 11.597840422852 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.054987 0.072192 0.072192 -0.089398 1 0 1 0 -0.035590 -0.144539 -0.144539 0.253488 1 0 0 1 -0.903313 1.060836 1.060836 -3.024984 2 2 0 0 -8.843066 -6.619624 -6.619624 4.396182 2 1 1 0 0.153988 1.319332 1.319332 -2.484676 2 1 0 1 0.657232 3.648645 3.648645 -6.640059 2 0 2 0 -8.662760 -5.035130 -5.035130 1.407500 2 0 1 1 -0.371636 -2.061477 -2.061477 3.751317 2 0 0 2 -7.061296 -12.908095 -12.908095 18.754893 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.621243 -0.335266 -0.954696 0.048890 -0.026988 0.039993 2 N -0.545176 0.323614 0.807945 -0.015328 0.008376 -0.027845 3 H -0.000623 -0.000211 -2.952424 -0.033562 0.018611 -0.012148 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 5 energy= -92.869370 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 271.3 Time prior to 1st pass: 271.3 #quartets = 3.071D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302012 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610603 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.7066846978 -1.14D+02 2.82D-01 7.54D+00 271.6 d= 0,ls=0.0,diis 2 -92.4146929552 -1.71D+00 9.70D-02 3.42D+00 271.7 d= 0,ls=0.0,diis 3 -91.9734195663 4.41D-01 6.23D-02 7.00D+00 271.7 d= 0,ls=0.0,diis 4 -92.8485447067 -8.75D-01 6.95D-03 1.04D-02 271.8 d= 0,ls=0.0,diis 5 -92.8499477331 -1.40D-03 2.26D-03 3.11D-03 271.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8504084649 -4.61D-04 2.28D-04 6.61D-05 271.8 d= 0,ls=0.0,diis 7 -92.8504169835 -8.52D-06 9.16D-05 1.11D-06 271.9 d= 0,ls=0.0,diis 8 -92.8504160839 9.00D-07 6.49D-05 9.43D-06 271.9 d= 0,ls=0.0,diis 9 -92.8504171351 -1.05D-06 5.13D-06 5.57D-09 272.0 d= 0,ls=0.0,diis 10 -92.8504171366 -1.44D-09 1.40D-06 7.82D-10 272.0 Total DFT energy = -92.850417136581 One electron energy = -171.337136332484 Coulomb energy = 67.443319887869 Exchange-Corr. energy = -12.511284667321 Nuclear repulsion energy = 23.554683975355 Numeric. integr. density = 13.999999852914 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429368D+01 MO Center= -3.5D-01, 2.1D-01, 3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.018404D+01 MO Center= 3.9D-01, -2.1D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984739 1 C s Vector 3 Occ=2.000000D+00 E=-9.601991D-01 MO Center= -6.3D-02, 4.5D-02, -3.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524135 2 N s 11 0.193364 2 N s 10 -0.190858 2 N s 2 0.175071 1 C s 6 0.160127 1 C s 1 -0.152652 1 C s Vector 4 Occ=2.000000D+00 E=-5.497182D-01 MO Center= 1.5D-01, -8.1D-02, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.435296 1 C s 15 -0.399983 2 N s 5 -0.292261 1 C pz 19 0.263914 3 H s 20 0.185340 3 H s 9 -0.158555 1 C pz Vector 5 Occ=2.000000D+00 E=-3.958209D-01 MO Center= -2.4D-01, 1.4D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470138 2 N s 12 -0.316239 2 N px 6 -0.303579 1 C s 16 -0.276691 2 N px 5 -0.216772 1 C pz 13 0.176716 2 N py 17 0.154467 2 N py Vector 6 Occ=2.000000D+00 E=-3.684309D-01 MO Center= -2.4D-02, 2.4D-02, -2.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.341844 2 N py 17 0.314936 2 N py 4 0.302497 1 C py 8 0.269728 1 C py 12 0.190692 2 N px 16 0.175681 2 N px 3 0.168743 1 C px 7 0.150464 1 C px Vector 7 Occ=2.000000D+00 E=-3.410140D-01 MO Center= 7.4D-02, -3.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402650 2 N pz 18 0.363454 2 N pz 3 0.306849 1 C px 15 0.282956 2 N s 6 0.272427 1 C s 7 0.210770 1 C px 4 -0.171838 1 C py Vector 8 Occ=0.000000D+00 E=-8.128817D-02 MO Center= 8.0D-02, -3.7D-02, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.643393 1 C s 20 -0.579571 3 H s 16 -0.330929 2 N px 18 -0.312913 2 N pz 12 -0.268242 2 N px 14 -0.240626 2 N pz 7 0.227026 1 C px 19 -0.217657 3 H s 3 0.212822 1 C px 17 0.182412 2 N py Vector 9 Occ=0.000000D+00 E= 2.435160D-02 MO Center= 1.0D-01, -4.6D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586227 1 C py 17 -0.535355 2 N py 4 0.351114 1 C py 13 -0.344167 2 N py 7 0.327017 1 C px 16 -0.298639 2 N px 3 0.195863 1 C px 12 -0.191988 2 N px Vector 10 Occ=0.000000D+00 E= 1.439437D-01 MO Center= 4.7D-02, -2.3D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.608655 3 H s 6 -0.994357 1 C s 9 0.946604 1 C pz 7 0.460073 1 C px 5 0.371918 1 C pz 18 -0.351792 2 N pz 8 -0.250019 1 C py 16 -0.221324 2 N px 3 0.174448 1 C px Vector 11 Occ=0.000000D+00 E= 3.446422D-01 MO Center= 4.7D-01, -2.6D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.398267 2 N s 6 2.191924 1 C s 9 1.421866 1 C pz 7 -1.319047 1 C px 8 0.745759 1 C py 18 0.746581 2 N pz 16 -0.714598 2 N px 17 0.403851 2 N py Vector 12 Occ=0.000000D+00 E= 6.991009D-01 MO Center= 4.3D-01, -2.3D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932228 1 C py 4 0.917225 1 C py 7 -0.520027 1 C px 3 0.511658 1 C px Vector 13 Occ=0.000000D+00 E= 7.423199D-01 MO Center= 6.9D-01, -3.7D-01, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931631 1 C pz 7 0.828968 1 C px 3 -0.824414 1 C px 20 0.548029 3 H s 4 0.456865 1 C py 8 -0.455905 1 C py 5 -0.431501 1 C pz 16 -0.237879 2 N px 2 -0.177962 1 C s 15 -0.165928 2 N s Vector 14 Occ=0.000000D+00 E= 8.529039D-01 MO Center= 8.9D-02, -4.1D-02, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.215950 1 C s 5 1.003162 1 C pz 20 -0.909687 3 H s 9 -0.766286 1 C pz 18 0.730844 2 N pz 15 -0.617767 2 N s 16 -0.568322 2 N px 3 -0.428648 1 C px 19 0.339271 3 H s 17 0.322144 2 N py Vector 15 Occ=0.000000D+00 E= 8.663265D-01 MO Center= -4.0D-02, 2.4D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.200764 3 H s 20 -0.787065 3 H s 6 -0.519062 1 C s 15 0.394251 2 N s 16 0.294727 2 N px 18 -0.258413 2 N pz 3 0.221463 1 C px 14 -0.218957 2 N pz 7 0.202176 1 C px 9 0.172271 1 C pz Vector 16 Occ=0.000000D+00 E= 1.122545D+00 MO Center= -3.6D-01, 2.1D-01, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040302 2 N py 13 -0.908645 2 N py 16 0.580316 2 N px 12 -0.506874 2 N px 8 -0.406696 1 C py 7 -0.226871 1 C px Vector 17 Occ=0.000000D+00 E= 1.129003D+00 MO Center= -4.1D-01, 2.4D-01, 5.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.181190 2 N pz 14 -0.975174 2 N pz 6 0.541022 1 C s 16 -0.437703 2 N px 15 -0.401763 2 N s 7 -0.387314 1 C px 12 0.353758 2 N px 17 0.252429 2 N py 8 0.216962 1 C py 13 -0.204160 2 N py center of mass -------------- x = -0.01080596 y = 0.02489229 z = -0.18273604 moments of inertia (a.u.) ------------------ 27.073914650214 7.191441664902 13.831139221046 7.191441664902 35.725393946886 -7.876481930091 13.831139221046 -7.876481930091 16.784971746735 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.046893 0.096043 0.096043 -0.145193 1 0 1 0 -0.032008 -0.183739 -0.183739 0.335470 1 0 0 1 -0.835699 1.548906 1.548906 -3.933510 2 2 0 0 -9.122458 -7.741241 -7.741241 6.360024 2 1 1 0 0.272881 1.935919 1.935919 -3.598957 2 1 0 1 0.789310 3.838398 3.838398 -6.887487 2 0 2 0 -8.800849 -5.421177 -5.421177 2.041506 2 0 1 1 -0.444783 -2.160770 -2.160770 3.876756 2 0 0 2 -6.879964 -11.578979 -11.578979 16.277993 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.744271 -0.401301 -0.895213 0.047136 -0.025833 0.065969 2 N -0.658612 0.391928 0.627157 -0.005976 0.003052 -0.040169 3 H -0.000533 -0.000222 -2.952333 -0.041160 0.022780 -0.025799 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.850417 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 272.2 Time prior to 1st pass: 272.2 #quartets = 3.072D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 302004 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610562 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -89.8669608436 -1.13D+02 4.23D-01 8.12D+00 272.5 d= 0,ls=0.0,diis 2 -91.8772518483 -2.01D+00 1.27D-01 6.19D+00 272.6 d= 0,ls=0.0,diis 3 -91.8678465221 9.41D-03 6.83D-02 7.15D+00 272.7 d= 0,ls=0.0,diis 4 -92.8190020538 -9.51D-01 1.44D-02 5.75D-02 272.7 d= 0,ls=0.0,diis 5 -92.8257715988 -6.77D-03 4.78D-03 2.13D-02 272.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8288302895 -3.06D-03 3.91D-04 1.83D-04 272.8 d= 0,ls=0.0,diis 7 -92.8288486061 -1.83D-05 5.39D-04 3.87D-05 272.8 d= 0,ls=0.0,diis 8 -92.8288145457 3.41D-05 4.03D-04 3.46D-04 272.9 d= 0,ls=0.0,diis 9 -92.8288531150 -3.86D-05 1.33D-05 6.05D-08 272.9 d= 0,ls=0.0,diis 10 -92.8288531268 -1.18D-08 2.85D-06 1.15D-09 273.0 Total DFT energy = -92.828853126838 One electron energy = -170.982305162975 Coulomb energy = 67.246305291529 Exchange-Corr. energy = -12.488107231000 Nuclear repulsion energy = 23.395253975608 Numeric. integr. density = 13.999999303850 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430026D+01 MO Center= -4.0D-01, 2.4D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984757 2 N s Vector 2 Occ=2.000000D+00 E=-1.018774D+01 MO Center= 4.6D-01, -2.4D-01, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984791 1 C s Vector 3 Occ=2.000000D+00 E=-9.681857D-01 MO Center= -6.7D-02, 5.0D-02, -7.8D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523888 2 N s 11 0.192479 2 N s 10 -0.190621 2 N s 2 0.173079 1 C s 3 -0.160151 1 C px 6 0.151903 1 C s 1 -0.150320 1 C s Vector 4 Occ=2.000000D+00 E=-5.281903D-01 MO Center= 1.4D-01, -7.4D-02, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.448273 2 N s 6 0.429209 1 C s 5 -0.279245 1 C pz 19 0.249574 3 H s 20 0.202063 3 H s 9 -0.164337 1 C pz Vector 5 Occ=2.000000D+00 E=-4.045166D-01 MO Center= -2.6D-01, 1.6D-01, 5.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.482873 2 N s 6 -0.342565 1 C s 12 -0.315879 2 N px 16 -0.270657 2 N px 5 -0.213735 1 C pz 13 0.176437 2 N py 17 0.150914 2 N py Vector 6 Occ=2.000000D+00 E=-3.709666D-01 MO Center= -3.7D-02, 3.4D-02, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.346060 2 N py 17 0.323444 2 N py 4 0.296788 1 C py 8 0.262053 1 C py 12 0.193403 2 N px 16 0.180763 2 N px 3 0.165865 1 C px Vector 7 Occ=2.000000D+00 E=-3.356647D-01 MO Center= 1.3D-01, -6.1D-02, 2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.382258 1 C s 14 0.368346 2 N pz 18 0.351808 2 N pz 3 0.320417 1 C px 15 0.220892 2 N s 7 0.193685 1 C px 4 -0.179701 1 C py Vector 8 Occ=0.000000D+00 E=-9.386488D-02 MO Center= 2.5D-02, -4.8D-03, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.600088 3 H s 6 0.587615 1 C s 18 -0.382768 2 N pz 14 -0.302263 2 N pz 16 -0.270986 2 N px 19 -0.233632 3 H s 12 -0.222365 2 N px 7 0.183793 1 C px 3 0.180777 1 C px Vector 9 Occ=0.000000D+00 E= 2.282696D-02 MO Center= 1.3D-01, -6.1D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.584377 1 C py 17 -0.525522 2 N py 4 0.357537 1 C py 13 -0.341096 2 N py 7 0.326590 1 C px 16 -0.293697 2 N px 3 0.199817 1 C px 12 -0.190627 2 N px Vector 10 Occ=0.000000D+00 E= 1.108775D-01 MO Center= 1.2D-01, -6.0D-02, -9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.340202 3 H s 9 0.936899 1 C pz 6 -0.731432 1 C s 5 0.403180 1 C pz 7 0.364162 1 C px 18 -0.355528 2 N pz 8 -0.195404 1 C py 16 -0.180387 2 N px 3 0.155995 1 C px 14 -0.155750 2 N pz Vector 11 Occ=0.000000D+00 E= 3.530343D-01 MO Center= 5.5D-01, -3.0D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.369453 2 N s 6 2.302215 1 C s 7 -1.533971 1 C px 9 1.056780 1 C pz 8 0.866441 1 C py 16 -0.813224 2 N px 18 0.608678 2 N pz 17 0.459757 2 N py 20 -0.442657 3 H s Vector 12 Occ=0.000000D+00 E= 7.004897D-01 MO Center= 4.9D-01, -2.7D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.931212 1 C py 4 0.915943 1 C py 7 -0.520424 1 C px 3 0.511890 1 C px Vector 13 Occ=0.000000D+00 E= 7.476262D-01 MO Center= 7.3D-01, -4.0D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.020921 1 C pz 7 0.761148 1 C px 3 -0.740192 1 C px 20 0.704611 3 H s 5 -0.620156 1 C pz 8 -0.416536 1 C py 4 0.408296 1 C py 16 -0.202168 2 N px 2 -0.186685 1 C s Vector 14 Occ=0.000000D+00 E= 8.273017D-01 MO Center= 1.2D-01, -5.7D-02, -5.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014736 1 C s 20 -0.918285 3 H s 5 0.813010 1 C pz 9 -0.625076 1 C pz 3 -0.577055 1 C px 16 -0.549493 2 N px 19 0.550862 3 H s 18 0.481421 2 N pz 15 -0.456690 2 N s 4 0.329540 1 C py Vector 15 Occ=0.000000D+00 E= 8.798622D-01 MO Center= -4.3D-02, 2.8D-02, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.131815 3 H s 20 -0.718215 3 H s 15 0.714055 2 N s 6 -0.708721 1 C s 16 0.524726 2 N px 18 -0.477830 2 N pz 7 0.397590 1 C px 5 -0.363898 1 C pz 17 -0.297391 2 N py 9 0.256118 1 C pz Vector 16 Occ=0.000000D+00 E= 1.109620D+00 MO Center= -3.5D-01, 2.1D-01, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.225083 2 N pz 14 -1.020309 2 N pz 7 -0.392800 1 C px 6 0.255582 1 C s 9 -0.249742 1 C pz 15 -0.245113 2 N s 8 0.217358 1 C py 12 -0.167992 2 N px Vector 17 Occ=0.000000D+00 E= 1.117071D+00 MO Center= -4.0D-01, 2.4D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.039543 2 N py 13 -0.907115 2 N py 16 0.580966 2 N px 12 -0.506957 2 N px 8 -0.409393 1 C py 7 -0.228795 1 C px center of mass -------------- x = -0.00564763 y = 0.02624008 z = -0.23492804 moments of inertia (a.u.) ------------------ 23.039409103424 9.462767891849 12.921964938119 9.462767891849 34.418858522019 -7.374871166954 12.921964938119 -7.374871166954 22.084077458083 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.025900 0.050663 0.050663 -0.075426 1 0 1 0 -0.021145 -0.187393 -0.187393 0.353641 1 0 0 1 -0.770163 1.933929 1.933929 -4.638022 2 2 0 0 -9.477749 -8.921601 -8.921601 8.365453 2 1 1 0 0.421287 2.577079 2.577079 -4.732872 2 1 0 1 0.848522 3.645094 3.645094 -6.441666 2 0 2 0 -8.978336 -5.831743 -5.831743 2.685149 2 0 1 1 -0.475652 -2.039848 -2.039848 3.604043 2 0 0 2 -6.671184 -10.291679 -10.291679 13.912173 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.860678 -0.462799 -0.798088 0.040339 -0.021869 0.077946 2 N -0.748413 0.447222 0.443239 0.003098 -0.002082 -0.040492 3 H -0.000607 -0.000114 -2.952167 -0.043437 0.023951 -0.037454 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 7 energy= -92.828853 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 273.4 Time prior to 1st pass: 273.4 #quartets = 3.079D+03 #integrals = 2.279D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301993 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610501 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.1844822259 -1.13D+02 4.11D-01 8.31D+00 273.7 d= 0,ls=0.0,diis 2 -91.8819332219 -1.70D+00 1.33D-01 6.05D+00 273.7 d= 0,ls=0.0,diis 3 -91.7912119302 9.07D-02 7.33D-02 7.66D+00 273.8 d= 0,ls=0.0,diis 4 -92.7954083460 -1.00D+00 1.59D-02 6.22D-02 273.9 d= 0,ls=0.0,diis 5 -92.8029479634 -7.54D-03 6.00D-03 2.83D-02 273.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8074251864 -4.48D-03 4.71D-04 2.06D-04 274.0 d= 0,ls=0.0,diis 7 -92.8074476347 -2.24D-05 5.85D-04 4.45D-05 274.0 d= 0,ls=0.0,diis 8 -92.8074108777 3.68D-05 4.38D-04 3.76D-04 274.1 d= 0,ls=0.0,diis 9 -92.8074529020 -4.20D-05 1.93D-05 8.38D-08 274.1 d= 0,ls=0.0,diis 10 -92.8074529226 -2.05D-08 4.06D-06 4.54D-09 274.2 Total DFT energy = -92.807452922564 One electron energy = -170.538196512425 Coulomb energy = 67.001732553625 Exchange-Corr. energy = -12.464033956763 Nuclear repulsion energy = 23.193044992998 Numeric. integr. density = 14.000000121040 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430755D+01 MO Center= -4.2D-01, 2.5D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984728 2 N s Vector 2 Occ=2.000000D+00 E=-1.019192D+01 MO Center= 5.1D-01, -2.8D-01, -3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984806 1 C s Vector 3 Occ=2.000000D+00 E=-9.755876D-01 MO Center= -6.2D-02, 4.9D-02, -1.1D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529347 2 N s 10 -0.190819 2 N s 11 0.191357 2 N s 3 -0.172615 1 C px 2 0.170260 1 C s Vector 4 Occ=2.000000D+00 E=-5.070092D-01 MO Center= 1.2D-01, -5.8D-02, -6.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.476058 2 N s 6 -0.404968 1 C s 5 0.263946 1 C pz 19 -0.234538 3 H s 20 -0.222040 3 H s 9 0.171435 1 C pz 14 0.165639 2 N pz Vector 5 Occ=2.000000D+00 E=-4.154597D-01 MO Center= -2.7D-01, 1.7D-01, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.502071 2 N s 6 -0.383286 1 C s 12 -0.308333 2 N px 16 -0.253367 2 N px 5 -0.199143 1 C pz 13 0.171899 2 N py 20 0.154464 3 H s Vector 6 Occ=2.000000D+00 E=-3.732849D-01 MO Center= -4.4D-02, 4.0D-02, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.350443 2 N py 17 0.332583 2 N py 4 0.290742 1 C py 8 0.254179 1 C py 12 0.196107 2 N px 16 0.186112 2 N px 3 0.162696 1 C px Vector 7 Occ=2.000000D+00 E=-3.297514D-01 MO Center= 2.3D-01, -1.1D-01, -5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489667 1 C s 3 0.332659 1 C px 18 0.315479 2 N pz 14 0.311433 2 N pz 4 -0.186604 1 C py 12 -0.186988 2 N px 7 0.174966 1 C px 16 -0.166573 2 N px Vector 8 Occ=0.000000D+00 E=-1.019805D-01 MO Center= -3.2D-02, 2.7D-02, -6.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.652190 3 H s 6 -0.516551 1 C s 18 0.435691 2 N pz 14 0.346089 2 N pz 19 0.251909 3 H s 16 0.199900 2 N px 12 0.166884 2 N px Vector 9 Occ=0.000000D+00 E= 2.061273D-02 MO Center= 1.7D-01, -8.1D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.580933 1 C py 17 -0.514236 2 N py 4 0.364953 1 C py 13 -0.337709 2 N py 7 0.325086 1 C px 16 -0.287761 2 N px 3 0.204224 1 C px 12 -0.188979 2 N px Vector 10 Occ=0.000000D+00 E= 7.155928D-02 MO Center= 2.0D-01, -1.1D-01, -7.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.040181 3 H s 9 0.881031 1 C pz 6 -0.503878 1 C s 5 0.433869 1 C pz 18 -0.373264 2 N pz 7 0.276213 1 C px 14 -0.184048 2 N pz Vector 11 Occ=0.000000D+00 E= 3.641716D-01 MO Center= 6.1D-01, -3.3D-01, -4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.342324 2 N s 6 2.317324 1 C s 7 -1.688655 1 C px 8 0.952420 1 C py 16 -0.906221 2 N px 9 0.733392 1 C pz 20 -0.562472 3 H s 17 0.511564 2 N py 18 0.437360 2 N pz 12 -0.156324 2 N px Vector 12 Occ=0.000000D+00 E= 7.022802D-01 MO Center= 5.6D-01, -3.0D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930582 1 C py 4 0.914459 1 C py 7 -0.520747 1 C px 3 0.511723 1 C px Vector 13 Occ=0.000000D+00 E= 7.431676D-01 MO Center= 6.4D-01, -3.4D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.117899 1 C pz 20 0.926565 3 H s 5 -0.791566 1 C pz 7 0.577469 1 C px 3 -0.554741 1 C px 19 -0.348286 3 H s 8 -0.311771 1 C py 4 0.302373 1 C py 16 -0.155953 2 N px 2 -0.152843 1 C s Vector 14 Occ=0.000000D+00 E= 8.155453D-01 MO Center= 2.6D-01, -1.3D-01, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996529 1 C s 3 -0.813618 1 C px 16 -0.665232 2 N px 5 0.627749 1 C pz 20 -0.548888 3 H s 15 -0.500953 2 N s 4 0.461682 1 C py 9 -0.454991 1 C pz 17 0.376101 2 N py 18 0.377663 2 N pz Vector 15 Occ=0.000000D+00 E= 8.702287D-01 MO Center= 5.6D-02, -2.8D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.167280 3 H s 20 -0.880497 3 H s 15 0.701378 2 N s 7 0.530351 1 C px 18 -0.453313 2 N pz 16 0.448921 2 N px 6 -0.404552 1 C s 5 -0.358275 1 C pz 9 0.299321 1 C pz 8 -0.293734 1 C py Vector 16 Occ=0.000000D+00 E= 1.094405D+00 MO Center= -4.1D-01, 2.5D-01, 1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.121722 2 N pz 14 -1.002256 2 N pz 9 -0.355640 1 C pz 6 0.299663 1 C s 16 0.297414 2 N px 7 -0.273491 1 C px 12 -0.242593 2 N px 2 -0.195096 1 C s 17 -0.155011 2 N py Vector 17 Occ=0.000000D+00 E= 1.110981D+00 MO Center= -4.3D-01, 2.6D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.038165 2 N py 13 -0.905611 2 N py 16 0.580944 2 N px 12 -0.506768 2 N px 8 -0.411531 1 C py 7 -0.230289 1 C px center of mass -------------- x = 0.01681969 y = 0.01756888 z = -0.26725375 moments of inertia (a.u.) ------------------ 19.610055070024 11.514495514838 10.594237131144 11.514495514838 33.488943061158 -6.061784876720 10.594237131144 -6.061784876720 26.889070294422 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.005541 -0.116786 -0.116786 0.228031 1 0 1 0 -0.004222 -0.120396 -0.120396 0.236569 1 0 0 1 -0.719744 2.177314 2.177314 -5.074372 2 2 0 0 -9.873019 -10.033921 -10.033921 10.194823 2 1 1 0 0.585045 3.168855 3.168855 -5.752664 2 1 0 1 0.796915 3.076680 3.076680 -5.356446 2 0 2 0 -9.173740 -6.215050 -6.215050 3.256359 2 0 1 1 -0.442886 -1.705037 -1.705037 2.967189 2 0 0 2 -6.440048 -9.140445 -9.140445 11.840842 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.973922 -0.522040 -0.662594 0.027295 -0.014511 0.075020 2 N -0.802111 0.481249 0.264780 0.010481 -0.006158 -0.028814 3 H -0.000721 0.000065 -2.952270 -0.037776 0.020669 -0.046205 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 8 energy= -92.807453 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 274.4 Time prior to 1st pass: 274.4 #quartets = 3.073D+03 #integrals = 2.277D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301983 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610451 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.0143683681 -1.14D+02 3.04D-01 7.52D+00 274.7 d= 0,ls=0.0,diis 2 -92.2308608922 -1.22D+00 1.21D-01 4.04D+00 274.8 d= 0,ls=0.0,diis 3 -91.8290059192 4.02D-01 7.36D-02 7.66D+00 274.8 d= 0,ls=0.0,diis 4 -92.7830921527 -9.54D-01 1.33D-02 4.05D-02 274.9 d= 0,ls=0.0,diis 5 -92.7875795384 -4.49D-03 5.62D-03 2.11D-02 274.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7913447318 -3.77D-03 4.37D-04 9.51D-05 274.9 d= 0,ls=0.0,diis 7 -92.7913582845 -1.36D-05 3.88D-04 2.03D-05 275.0 d= 0,ls=0.0,diis 8 -92.7913442340 1.41D-05 2.88D-04 1.47D-04 275.0 d= 0,ls=0.0,diis 9 -92.7913607413 -1.65D-05 1.78D-05 7.56D-08 275.1 d= 0,ls=0.0,diis 10 -92.7913607577 -1.64D-08 4.59D-06 4.02D-09 275.1 Total DFT energy = -92.791360757711 One electron energy = -170.047846661373 Coulomb energy = 66.735269572012 Exchange-Corr. energy = -12.443457491652 Nuclear repulsion energy = 22.964673823302 Numeric. integr. density = 14.000000537072 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431458D+01 MO Center= -4.4D-01, 2.6D-01, 4.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.019610D+01 MO Center= 5.7D-01, -3.0D-01, -2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984791 1 C s Vector 3 Occ=2.000000D+00 E=-9.807799D-01 MO Center= -4.8D-02, 4.4D-02, -1.4D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537926 2 N s 10 -0.191253 2 N s 11 0.190088 2 N s 3 -0.178822 1 C px 2 0.166945 1 C s 12 0.157702 2 N px Vector 4 Occ=2.000000D+00 E=-4.882663D-01 MO Center= 8.2D-02, -3.5D-02, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470828 2 N s 6 -0.357615 1 C s 5 0.251321 1 C pz 20 -0.242959 3 H s 19 -0.223017 3 H s 14 0.206710 2 N pz 9 0.178544 1 C pz 18 0.170563 2 N pz Vector 5 Occ=2.000000D+00 E=-4.289899D-01 MO Center= -2.8D-01, 1.7D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531359 2 N s 6 -0.429656 1 C s 12 -0.293882 2 N px 16 -0.226957 2 N px 20 0.171414 3 H s 5 -0.166805 1 C pz 13 0.163393 2 N py 2 -0.157691 1 C s Vector 6 Occ=2.000000D+00 E=-3.745910D-01 MO Center= -4.3D-02, 4.2D-02, -7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.354279 2 N py 17 0.341579 2 N py 4 0.284811 1 C py 8 0.247370 1 C py 12 0.198448 2 N px 16 0.191335 2 N px 3 0.159534 1 C px Vector 7 Occ=2.000000D+00 E=-3.237213D-01 MO Center= 3.5D-01, -1.8D-01, -8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.577270 1 C s 3 0.341527 1 C px 18 0.253985 2 N pz 14 0.237312 2 N pz 12 -0.233969 2 N px 16 -0.223951 2 N px 4 -0.191421 1 C py 7 0.160897 1 C px Vector 8 Occ=0.000000D+00 E=-1.041714D-01 MO Center= -7.8D-02, 5.2D-02, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.729805 3 H s 18 0.463882 2 N pz 6 -0.431345 1 C s 14 0.365383 2 N pz 19 0.271173 3 H s Vector 9 Occ=0.000000D+00 E= 1.727950D-02 MO Center= 2.1D-01, -1.0D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575484 1 C py 17 -0.502138 2 N py 4 0.372555 1 C py 13 -0.334176 2 N py 7 0.322353 1 C px 16 -0.281267 2 N px 3 0.208684 1 C px 12 -0.187186 2 N px Vector 10 Occ=0.000000D+00 E= 3.443219D-02 MO Center= 2.9D-01, -1.5D-01, -4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.819669 1 C pz 20 0.745012 3 H s 5 0.458914 1 C pz 18 -0.403800 2 N pz 6 -0.321902 1 C s 14 -0.225751 2 N pz 7 0.196657 1 C px Vector 11 Occ=0.000000D+00 E= 3.740973D-01 MO Center= 6.4D-01, -3.4D-01, -3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.297900 2 N s 6 2.262323 1 C s 7 -1.775303 1 C px 8 0.999522 1 C py 16 -0.976822 2 N px 20 -0.558687 3 H s 17 0.550013 2 N py 9 0.436415 1 C pz 18 0.244218 2 N pz 12 -0.180349 2 N px Vector 12 Occ=0.000000D+00 E= 7.044958D-01 MO Center= 6.1D-01, -3.3D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930392 1 C py 4 0.912945 1 C py 7 -0.521152 1 C px 3 0.511379 1 C px Vector 13 Occ=0.000000D+00 E= 7.316157D-01 MO Center= 5.1D-01, -2.7D-01, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.096596 1 C pz 20 1.037384 3 H s 5 -0.817705 1 C pz 19 -0.514303 3 H s 3 -0.424415 1 C px 7 0.401743 1 C px 4 0.228176 1 C py 8 -0.212218 1 C py 16 -0.180078 2 N px Vector 14 Occ=0.000000D+00 E= 8.002529D-01 MO Center= 3.1D-01, -1.6D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.878434 1 C s 3 0.818335 1 C px 16 0.741755 2 N px 5 -0.623832 1 C pz 15 0.624144 2 N s 9 0.533156 1 C pz 4 -0.465675 1 C py 17 -0.419721 2 N py 18 -0.362227 2 N pz 19 0.206378 3 H s Vector 15 Occ=0.000000D+00 E= 8.594025D-01 MO Center= 2.9D-01, -1.6D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.095890 3 H s 20 -0.958179 3 H s 7 0.589267 1 C px 15 0.427006 2 N s 3 -0.390031 1 C px 18 -0.342193 2 N pz 8 -0.326554 1 C py 9 0.301227 1 C pz 5 -0.263882 1 C pz 2 -0.238053 1 C s Vector 16 Occ=0.000000D+00 E= 1.087025D+00 MO Center= -3.7D-01, 2.3D-01, 1.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.031157 2 N pz 14 0.955391 2 N pz 2 0.527326 1 C s 6 -0.465882 1 C s 9 0.371959 1 C pz 16 -0.328025 2 N px 12 0.214091 2 N px 17 0.171692 2 N py 7 0.152940 1 C px Vector 17 Occ=0.000000D+00 E= 1.104789D+00 MO Center= -4.4D-01, 2.6D-01, 4.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.035434 2 N py 13 -0.904320 2 N py 16 0.579986 2 N px 12 -0.506544 2 N px 8 -0.411609 1 C py 7 -0.230561 1 C px center of mass -------------- x = 0.05198239 y = 0.00171025 z = -0.28932688 moments of inertia (a.u.) ------------------ 17.111677710216 13.163943023111 7.126130550255 13.163943023111 33.042452541977 -4.104872088773 7.126130550255 -4.104872088773 30.774064061079 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.035744 -0.369330 -0.369330 0.702916 1 0 1 0 0.011920 -0.005246 -0.005246 0.022412 1 0 0 1 -0.693391 2.339439 2.339439 -5.372269 2 2 0 0 -10.254901 -10.983283 -10.983283 11.711664 2 1 1 0 0.744517 3.662330 3.662330 -6.580144 2 1 0 1 0.612888 2.188902 2.188902 -3.764916 2 0 2 0 -9.356882 -6.533683 -6.533683 3.710484 2 0 1 1 -0.335102 -1.190282 -1.190282 2.045461 2 0 0 2 -6.204496 -8.252128 -8.252128 10.299761 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.077668 -0.575340 -0.504971 0.013641 -0.006970 0.057497 2 N -0.823186 0.496328 0.087136 0.010831 -0.006127 -0.005219 3 H -0.000792 0.000154 -2.952395 -0.024473 0.013097 -0.052277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.791361 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 275.4 Time prior to 1st pass: 275.4 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301977 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610410 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.4802162967 -1.14D+02 2.40D-01 6.37D+00 275.8 d= 0,ls=0.0,diis 2 -92.4250858990 -9.45D-01 1.06D-01 2.77D+00 275.8 d= 0,ls=0.0,diis 3 -92.0928575958 3.32D-01 6.38D-02 5.86D+00 275.9 d= 0,ls=0.0,diis 4 -92.7807658458 -6.88D-01 8.59D-03 1.93D-02 275.9 d= 0,ls=0.0,diis 5 -92.7824561125 -1.69D-03 3.99D-03 9.53D-03 276.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7843080501 -1.85D-03 3.24D-04 2.60D-05 276.0 d= 0,ls=0.0,diis 7 -92.7843130914 -5.04D-06 1.87D-04 4.76D-06 276.0 d= 0,ls=0.0,diis 8 -92.7843106366 2.45D-06 1.30D-04 2.78D-05 276.1 d= 0,ls=0.0,diis 9 -92.7843137436 -3.11D-06 1.32D-05 4.87D-08 276.1 d= 0,ls=0.0,diis 10 -92.7843137528 -9.20D-09 3.92D-06 1.68D-09 276.2 Total DFT energy = -92.784313752837 One electron energy = -169.711809644300 Coulomb energy = 66.555443706383 Exchange-Corr. energy = -12.433148814868 Nuclear repulsion energy = 22.805200999948 Numeric. integr. density = 14.000001034685 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431834D+01 MO Center= -4.3D-01, 2.6D-01, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984645 2 N s Vector 2 Occ=2.000000D+00 E=-1.019933D+01 MO Center= 6.1D-01, -3.3D-01, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984753 1 C s Vector 3 Occ=2.000000D+00 E=-9.839500D-01 MO Center= -2.8D-02, 3.5D-02, -1.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547166 2 N s 10 -0.191876 2 N s 11 0.188719 2 N s 3 -0.179916 1 C px 2 0.163996 1 C s 12 0.162355 2 N px Vector 4 Occ=2.000000D+00 E=-4.728852D-01 MO Center= 5.3D-02, -1.6D-02, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.353570 2 N s 20 -0.281803 3 H s 14 0.260389 2 N pz 5 0.253794 1 C pz 18 0.234868 2 N pz 6 -0.226520 1 C s 19 -0.226674 3 H s 9 0.186764 1 C pz Vector 5 Occ=2.000000D+00 E=-4.434943D-01 MO Center= -2.7D-01, 1.7D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.619302 2 N s 6 -0.510403 1 C s 12 -0.277163 2 N px 16 -0.197686 2 N px 2 -0.177168 1 C s 13 0.154218 2 N py Vector 6 Occ=2.000000D+00 E=-3.749347D-01 MO Center= -3.4D-02, 3.8D-02, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356448 2 N py 17 0.348531 2 N py 4 0.280524 1 C py 8 0.242333 1 C py 12 0.200004 2 N px 16 0.195562 2 N px 3 0.157402 1 C px Vector 7 Occ=2.000000D+00 E=-3.186143D-01 MO Center= 4.5D-01, -2.3D-01, -7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.635127 1 C s 3 0.345231 1 C px 12 -0.264388 2 N px 16 -0.263223 2 N px 4 -0.193282 1 C py 18 0.176937 2 N pz 14 0.156081 2 N pz 7 0.152609 1 C px 13 0.150449 2 N py 17 0.150076 2 N py Vector 8 Occ=0.000000D+00 E=-9.899162D-02 MO Center= -7.8D-02, 5.0D-02, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.826248 3 H s 18 0.451041 2 N pz 14 0.347012 2 N pz 6 -0.340356 1 C s 19 0.289166 3 H s 15 -0.210676 2 N s 9 0.150858 1 C pz Vector 9 Occ=0.000000D+00 E= 7.036907D-03 MO Center= 3.4D-01, -1.7D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.761431 1 C pz 5 0.466386 1 C pz 18 -0.461743 2 N pz 20 0.431344 3 H s 14 -0.283980 2 N pz 6 -0.179403 1 C s Vector 10 Occ=0.000000D+00 E= 1.477370D-02 MO Center= 2.5D-01, -1.2D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.570302 1 C py 17 -0.493110 2 N py 4 0.378590 1 C py 13 -0.330949 2 N py 7 0.319996 1 C px 16 -0.276683 2 N px 3 0.212426 1 C px 12 -0.185695 2 N px Vector 11 Occ=0.000000D+00 E= 3.810659D-01 MO Center= 6.6D-01, -3.5D-01, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.253422 2 N s 6 2.184576 1 C s 7 -1.804991 1 C px 8 1.014883 1 C py 16 -1.015529 2 N px 17 0.570415 2 N py 20 -0.482480 3 H s 12 -0.195852 2 N px 9 0.156193 1 C pz Vector 12 Occ=0.000000D+00 E= 7.066455D-01 MO Center= 6.6D-01, -3.5D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930322 1 C py 4 0.911277 1 C py 7 -0.522004 1 C px 3 0.511317 1 C px Vector 13 Occ=0.000000D+00 E= 7.209769D-01 MO Center= 4.0D-01, -2.1D-01, -5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.098528 3 H s 9 0.980849 1 C pz 5 -0.748629 1 C pz 19 -0.632330 3 H s 3 -0.411771 1 C px 7 0.323007 1 C px 16 -0.264437 2 N px 4 0.220965 1 C py 15 -0.212738 2 N s 8 -0.168033 1 C py Vector 14 Occ=0.000000D+00 E= 7.732310D-01 MO Center= 4.2D-01, -2.2D-01, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.734357 1 C pz 5 -0.708180 1 C pz 3 0.679295 1 C px 16 0.625385 2 N px 6 -0.618493 1 C s 15 0.543698 2 N s 19 0.398734 3 H s 4 -0.390687 1 C py 17 -0.354771 2 N py 18 -0.287298 2 N pz Vector 15 Occ=0.000000D+00 E= 8.618764D-01 MO Center= 3.9D-01, -2.1D-01, -8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.931624 3 H s 20 -0.891950 3 H s 3 -0.622416 1 C px 7 0.530970 1 C px 6 0.397928 1 C s 4 0.346153 1 C py 18 -0.334706 2 N pz 8 -0.294319 1 C py 9 0.268058 1 C pz 5 -0.229138 1 C pz Vector 16 Occ=0.000000D+00 E= 1.086862D+00 MO Center= -2.2D-01, 1.4D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.928542 2 N pz 14 -0.860515 2 N pz 2 -0.831053 1 C s 6 0.658998 1 C s 9 -0.342032 1 C pz 16 0.321569 2 N px 12 -0.178330 2 N px 17 -0.167933 2 N py 20 -0.165329 3 H s 19 0.161749 3 H s Vector 17 Occ=0.000000D+00 E= 1.100301D+00 MO Center= -4.3D-01, 2.6D-01, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032319 2 N py 13 -0.903461 2 N py 16 0.579233 2 N px 12 -0.506930 2 N px 8 -0.411027 1 C py 7 -0.230628 1 C px center of mass -------------- x = 0.09593728 y = -0.01839149 z = -0.30791354 moments of inertia (a.u.) ------------------ 15.677266395964 14.179246628649 2.815848191936 14.179246628649 32.901520714549 -1.683614954239 2.815848191936 -1.683614954239 33.181530867714 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.047668 -0.672097 -0.672097 1.296525 1 0 1 0 0.017379 0.133190 0.133190 -0.249001 1 0 0 1 -0.695851 2.463581 2.463581 -5.623014 2 2 0 0 -10.541224 -11.632982 -11.632982 12.724739 2 1 1 0 0.869066 3.990952 3.990952 -7.112838 2 1 0 1 0.310091 1.057959 1.057959 -1.805828 2 0 2 0 -9.485549 -6.739531 -6.739531 3.993513 2 0 1 1 -0.161079 -0.539510 -0.539510 0.917942 2 0 0 2 -5.991238 -7.722611 -7.722611 9.453984 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.162971 -0.617476 -0.335566 -0.000197 0.000574 0.034513 2 N -0.811500 0.493653 -0.093889 0.007686 -0.004001 0.023084 3 H -0.000799 0.000285 -2.952398 -0.007490 0.003427 -0.057597 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.784314 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 276.4 Time prior to 1st pass: 276.4 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301972 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610390 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.5849869310 -1.14D+02 2.27D-01 5.96D+00 276.7 d= 0,ls=0.0,diis 2 -92.4490734980 -8.64D-01 9.99D-02 2.69D+00 276.8 d= 0,ls=0.0,diis 3 -92.2791280333 1.70D-01 5.45D-02 4.43D+00 276.8 d= 0,ls=0.0,diis 4 -92.7857738046 -5.07D-01 4.42D-03 9.48D-03 276.9 d= 0,ls=0.0,diis 5 -92.7869632463 -1.19D-03 1.57D-03 9.55D-04 276.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7871728180 -2.10D-04 2.56D-04 3.02D-05 277.0 d= 0,ls=0.0,diis 7 -92.7871777133 -4.90D-06 1.05D-04 1.36D-06 277.0 d= 0,ls=0.0,diis 8 -92.7871773548 3.59D-07 6.23D-05 5.35D-06 277.0 d= 0,ls=0.0,diis 9 -92.7871779530 -5.98D-07 1.18D-05 8.98D-08 277.1 d= 0,ls=0.0,diis 10 -92.7871779648 -1.18D-08 3.73D-06 9.22D-10 277.2 Total DFT energy = -92.787177964839 One electron energy = -169.537087442477 Coulomb energy = 66.467860026917 Exchange-Corr. energy = -12.431706213497 Nuclear repulsion energy = 22.713755664218 Numeric. integr. density = 14.000000593972 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431786D+01 MO Center= -4.1D-01, 2.5D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984648 2 N s Vector 2 Occ=2.000000D+00 E=-1.020204D+01 MO Center= 6.5D-01, -3.4D-01, -8.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984711 1 C s Vector 3 Occ=2.000000D+00 E=-9.835525D-01 MO Center= -5.1D-03, 2.4D-02, -2.0D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556785 2 N s 10 -0.192728 2 N s 11 0.187342 2 N s 3 -0.176237 1 C px 12 0.162886 2 N px 2 0.161527 1 C s Vector 4 Occ=2.000000D+00 E=-4.734831D-01 MO Center= -9.0D-02, 6.5D-02, -5.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.308051 3 H s 14 0.300940 2 N pz 18 0.280083 2 N pz 19 -0.219509 3 H s 5 0.206461 1 C pz 6 0.184264 1 C s Vector 5 Occ=2.000000D+00 E=-4.452717D-01 MO Center= -1.3D-01, 9.1D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.690085 2 N s 6 -0.525512 1 C s 12 -0.220488 2 N px 2 -0.160823 1 C s 16 -0.156472 2 N px 10 -0.154205 2 N s Vector 6 Occ=2.000000D+00 E=-3.736062D-01 MO Center= -1.6D-02, 3.1D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356613 2 N py 17 0.353368 2 N py 4 0.278073 1 C py 8 0.239428 1 C py 12 0.200656 2 N px 16 0.198830 2 N px 3 0.156463 1 C px Vector 7 Occ=2.000000D+00 E=-3.151125D-01 MO Center= 5.2D-01, -2.7D-01, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.663524 1 C s 3 0.341186 1 C px 16 -0.283333 2 N px 12 -0.278774 2 N px 4 -0.190689 1 C py 17 0.160968 2 N py 13 0.158093 2 N py Vector 8 Occ=0.000000D+00 E=-8.946601D-02 MO Center= 2.1D-02, -5.8D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.896411 3 H s 18 0.367650 2 N pz 15 -0.308185 2 N s 19 0.297647 3 H s 9 0.284496 1 C pz 14 0.271433 2 N pz 6 -0.252796 1 C s 5 0.224666 1 C pz Vector 9 Occ=0.000000D+00 E=-4.842747D-03 MO Center= 3.0D-01, -1.5D-01, -6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.681259 1 C pz 18 -0.554847 2 N pz 5 0.430567 1 C pz 14 -0.356683 2 N pz Vector 10 Occ=0.000000D+00 E= 1.297291D-02 MO Center= 2.9D-01, -1.4D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565436 1 C py 17 -0.487654 2 N py 4 0.382658 1 C py 13 -0.327963 2 N py 7 0.318155 1 C px 16 -0.274389 2 N px 3 0.215311 1 C px 12 -0.184535 2 N px Vector 11 Occ=0.000000D+00 E= 3.840931D-01 MO Center= 6.7D-01, -3.5D-01, -4.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.207093 2 N s 6 2.102527 1 C s 7 -1.782129 1 C px 16 -1.020110 2 N px 8 1.000945 1 C py 17 0.571645 2 N py 20 -0.377417 3 H s 12 -0.199696 2 N px 18 -0.152842 2 N pz Vector 12 Occ=0.000000D+00 E= 7.086929D-01 MO Center= 6.9D-01, -3.7D-01, -8.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930518 1 C py 4 0.909598 1 C py 7 -0.523573 1 C px 3 0.511801 1 C px Vector 13 Occ=0.000000D+00 E= 7.142349D-01 MO Center= 3.1D-01, -1.6D-01, -6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.129225 3 H s 9 0.801312 1 C pz 19 -0.722196 3 H s 5 -0.625722 1 C pz 3 -0.471498 1 C px 7 0.346059 1 C px 16 -0.344271 2 N px 4 0.255707 1 C py 15 -0.249425 2 N s 17 0.195386 2 N py Vector 14 Occ=0.000000D+00 E= 7.506188D-01 MO Center= 5.8D-01, -3.1D-01, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.913103 1 C pz 5 -0.810318 1 C pz 3 0.573079 1 C px 16 0.442753 2 N px 6 -0.394759 1 C s 15 0.363418 2 N s 19 0.340543 3 H s 4 -0.334868 1 C py 17 -0.252047 2 N py 18 -0.190769 2 N pz Vector 15 Occ=0.000000D+00 E= 8.662403D-01 MO Center= 3.6D-01, -1.9D-01, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.869007 3 H s 19 0.844844 3 H s 3 -0.681368 1 C px 6 0.466540 1 C s 7 0.439851 1 C px 18 -0.395062 2 N pz 4 0.379549 1 C py 14 0.254464 2 N pz 5 -0.250459 1 C pz 8 -0.243938 1 C py Vector 16 Occ=0.000000D+00 E= 1.090079D+00 MO Center= 4.7D-03, 1.8D-02, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.084973 1 C s 6 -0.852876 1 C s 18 -0.809558 2 N pz 14 0.733123 2 N pz 16 -0.287605 2 N px 9 0.285707 1 C pz 19 -0.191879 3 H s 20 0.192487 3 H s Vector 17 Occ=0.000000D+00 E= 1.097891D+00 MO Center= -4.1D-01, 2.5D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.028355 2 N py 13 -0.903206 2 N py 16 0.578625 2 N px 12 -0.508207 2 N px 8 -0.408594 1 C py 7 -0.229905 1 C px center of mass -------------- x = 0.14212984 y = -0.04008861 z = -0.32403402 moments of inertia (a.u.) ------------------ 15.455737127535 14.484283501739 -1.906665909131 14.484283501739 33.114495518394 0.960683824450 -1.906665909131 0.960683824450 33.929094467995 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.034544 -0.977362 -0.977362 1.920180 1 0 1 0 0.008391 0.275211 0.275211 -0.542032 1 0 0 1 -0.721159 2.559626 2.559626 -5.840411 2 2 0 0 -10.669247 -11.919057 -11.919057 13.168866 2 1 1 0 0.927205 4.122866 4.122866 -7.318527 2 1 0 1 -0.061310 -0.196951 -0.196951 0.332592 2 0 2 0 -9.537522 -6.813232 -6.813232 4.088941 2 0 1 1 0.050695 0.177866 0.177866 -0.305038 2 0 0 2 -5.848317 -7.625267 -7.625267 9.402218 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.223121 -0.645804 -0.159048 -0.005723 0.003410 0.012427 2 N -0.773924 0.476080 -0.276257 -0.002810 0.002349 0.050117 3 H -0.001079 0.000229 -2.952323 0.008533 -0.005759 -0.062543 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.787178 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 277.4 Time prior to 1st pass: 277.4 #quartets = 3.037D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301964 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610339 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.4050857215 -1.14D+02 2.55D-01 6.20D+00 277.8 d= 0,ls=0.0,diis 2 -92.2541282177 -8.49D-01 1.07D-01 4.35D+00 277.8 d= 0,ls=0.0,diis 3 -92.3596963291 -1.06D-01 4.99D-02 3.77D+00 277.9 d= 0,ls=0.0,diis 4 -92.7964675267 -4.37D-01 5.45D-03 1.21D-02 277.9 d= 0,ls=0.0,diis 5 -92.7981695737 -1.70D-03 8.25D-04 2.80D-04 278.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7982106446 -4.11D-05 2.40D-04 2.29D-05 278.0 d= 0,ls=0.0,diis 7 -92.7982144031 -3.76D-06 9.00D-05 9.76D-07 278.0 d= 0,ls=0.0,diis 8 -92.7982144286 -2.56D-08 4.06D-05 1.49D-06 278.1 d= 0,ls=0.0,diis 9 -92.7982146218 -1.93D-07 1.57D-05 2.22D-07 278.1 d= 0,ls=0.0,diis 10 -92.7982146475 -2.57D-08 3.88D-06 8.22D-09 278.2 Total DFT energy = -92.798214647524 One electron energy = -169.454784613701 Coulomb energy = 66.434863270686 Exchange-Corr. energy = -12.435374601804 Nuclear repulsion energy = 22.657081297295 Numeric. integr. density = 14.000000460938 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431450D+01 MO Center= -3.8D-01, 2.4D-01, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984680 2 N s Vector 2 Occ=2.000000D+00 E=-1.020415D+01 MO Center= 6.7D-01, -3.5D-01, 1.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984675 1 C s Vector 3 Occ=2.000000D+00 E=-9.786898D-01 MO Center= 2.0D-02, 1.1D-02, -2.3D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567674 2 N s 10 -0.194044 2 N s 11 0.186370 2 N s 3 -0.167723 1 C px 2 0.159162 1 C s 12 0.158942 2 N px Vector 4 Occ=2.000000D+00 E=-4.936067D-01 MO Center= -1.4D-01, 9.6D-02, -5.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.319736 1 C s 14 0.300598 2 N pz 15 -0.293440 2 N s 20 -0.275175 3 H s 18 0.265841 2 N pz 19 -0.206289 3 H s 12 0.156391 2 N px Vector 5 Occ=2.000000D+00 E=-4.311769D-01 MO Center= -4.7D-02, 4.9D-02, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610792 2 N s 6 -0.446909 1 C s 12 -0.200242 2 N px 14 0.159351 2 N pz 16 -0.159446 2 N px 5 0.152631 1 C pz Vector 6 Occ=2.000000D+00 E=-3.704537D-01 MO Center= 6.5D-03, 2.0D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.357767 2 N py 13 0.355897 2 N py 4 0.275962 1 C py 8 0.237318 1 C py 16 0.202108 2 N px 12 0.201052 2 N px 3 0.155892 1 C px Vector 7 Occ=2.000000D+00 E=-3.129813D-01 MO Center= 5.5D-01, -2.8D-01, 6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.675063 1 C s 3 0.325624 1 C px 16 -0.289425 2 N px 12 -0.280148 2 N px 4 -0.181462 1 C py 17 0.164153 2 N py 13 0.158602 2 N py Vector 8 Occ=0.000000D+00 E=-8.268974D-02 MO Center= 2.0D-01, -1.0D-01, -9.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.847170 3 H s 9 0.424448 1 C pz 15 -0.374912 2 N s 5 0.335383 1 C pz 19 0.281582 3 H s 18 0.224195 2 N pz 6 -0.176870 1 C s 14 0.152587 2 N pz Vector 9 Occ=0.000000D+00 E= 3.743485D-03 MO Center= 1.9D-01, -8.5D-02, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.639051 2 N pz 9 -0.559613 1 C pz 14 0.404556 2 N pz 20 0.392238 3 H s 5 -0.337918 1 C pz 15 -0.237218 2 N s 16 -0.153459 2 N px Vector 10 Occ=0.000000D+00 E= 1.112360D-02 MO Center= 3.1D-01, -1.5D-01, -7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561071 1 C py 17 -0.483661 2 N py 4 0.385458 1 C py 13 -0.324306 2 N py 7 0.316954 1 C px 16 -0.273222 2 N px 3 0.217748 1 C px 12 -0.183202 2 N px Vector 11 Occ=0.000000D+00 E= 3.837546D-01 MO Center= 6.6D-01, -3.4D-01, 6.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.148381 2 N s 6 2.021345 1 C s 7 -1.710375 1 C px 16 -0.990255 2 N px 8 0.959647 1 C py 17 0.553521 2 N py 9 -0.385633 1 C pz 18 -0.345867 2 N pz 20 -0.284910 3 H s 12 -0.192696 2 N px Vector 12 Occ=0.000000D+00 E= 7.112408D-01 MO Center= 7.1D-01, -3.7D-01, 2.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930707 1 C py 4 0.908137 1 C py 7 -0.525763 1 C px 3 0.513012 1 C px Vector 13 Occ=0.000000D+00 E= 7.148744D-01 MO Center= 2.9D-01, -1.5D-01, -7.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.084277 3 H s 19 -0.754688 3 H s 9 0.630536 1 C pz 3 -0.555160 1 C px 5 -0.505801 1 C pz 7 0.435359 1 C px 16 -0.372632 2 N px 4 0.305006 1 C py 8 -0.235208 1 C py 15 -0.217664 2 N s Vector 14 Occ=0.000000D+00 E= 7.372332D-01 MO Center= 6.8D-01, -3.6D-01, -8.3D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.009116 1 C pz 5 -0.883970 1 C pz 3 0.495702 1 C px 4 -0.295064 1 C py 16 0.262950 2 N px 7 -0.261540 1 C px 6 -0.227220 1 C s 19 0.216106 3 H s 15 0.189418 2 N s 8 0.164912 1 C py Vector 15 Occ=0.000000D+00 E= 8.678451D-01 MO Center= 2.9D-01, -1.5D-01, -7.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.898744 3 H s 19 0.827851 3 H s 3 -0.666056 1 C px 6 0.454619 1 C s 18 -0.448561 2 N pz 4 0.371480 1 C py 7 0.351924 1 C px 12 -0.287210 2 N px 5 -0.281097 1 C pz 14 0.264650 2 N pz Vector 16 Occ=0.000000D+00 E= 1.093418D+00 MO Center= 2.3D-01, -1.1D-01, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.277921 1 C s 6 -1.053779 1 C s 18 -0.679002 2 N pz 14 0.593022 2 N pz 9 0.230242 1 C pz 19 -0.211889 3 H s 20 0.212234 3 H s 16 -0.204076 2 N px Vector 17 Occ=0.000000D+00 E= 1.096506D+00 MO Center= -3.8D-01, 2.4D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.023058 2 N py 13 -0.903396 2 N py 16 0.577928 2 N px 12 -0.510333 2 N px 8 -0.403483 1 C py 7 -0.227932 1 C px center of mass -------------- x = 0.18954675 y = -0.06289427 z = -0.33477244 moments of inertia (a.u.) ------------------ 16.540027113699 14.098014627696 -6.585353173436 14.098014627696 33.791290061491 3.573227316263 -6.585353173436 3.573227316263 33.057878546689 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009795 -1.285109 -1.285109 2.560423 1 0 1 0 -0.007433 0.421251 0.421251 -0.849935 1 0 0 1 -0.762518 2.611346 2.611346 -5.985210 2 2 0 0 -10.624556 -11.843143 -11.843143 13.061729 2 1 1 0 0.906975 4.058250 4.058250 -7.209525 2 1 0 1 -0.437373 -1.437146 -1.437146 2.436920 2 0 2 0 -9.513239 -6.759006 -6.759006 4.004774 2 0 1 1 0.263422 0.882923 0.882923 -1.502425 2 0 0 2 -5.807700 -7.981796 -7.981796 10.155892 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.258606 -0.660730 0.022950 0.001987 -0.001158 -0.002035 2 N -0.712862 0.444874 -0.452929 -0.022845 0.014069 0.068337 3 H -0.001180 0.000329 -2.952409 0.020858 -0.012910 -0.066301 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.798215 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 278.4 Time prior to 1st pass: 278.4 #quartets = 3.037D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301955 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610299 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.0129975371 -1.14D+02 3.16D-01 6.58D+00 278.5 d= 0,ls=0.0,diis 2 -91.3945960753 -3.82D-01 1.28D-01 1.03D+01 278.6 d= 0,ls=0.0,diis 3 -92.4505120901 -1.06D+00 4.42D-02 2.95D+00 278.6 d= 0,ls=0.0,diis 4 -92.8097600710 -3.59D-01 7.41D-03 3.22D-02 278.7 d= 0,ls=0.0,diis 5 -92.8141704249 -4.41D-03 1.58D-03 5.88D-04 278.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8142867410 -1.16D-04 3.89D-04 8.55D-05 278.8 d= 0,ls=0.0,diis 7 -92.8143007870 -1.40D-05 1.57D-04 3.59D-06 278.8 d= 0,ls=0.0,diis 8 -92.8143000519 7.35D-07 1.02D-04 1.06D-05 278.9 d= 0,ls=0.0,diis 9 -92.8143012719 -1.22D-06 2.18D-05 8.24D-07 278.9 d= 0,ls=0.0,diis 10 -92.8143013593 -8.74D-08 4.06D-06 5.04D-09 278.9 Total DFT energy = -92.814301359305 One electron energy = -169.442912639363 Coulomb energy = 66.440904216906 Exchange-Corr. energy = -12.442834638782 Nuclear repulsion energy = 22.630541701935 Numeric. integr. density = 14.000000970032 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431019D+01 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984717 2 N s Vector 2 Occ=2.000000D+00 E=-1.020492D+01 MO Center= 6.7D-01, -3.5D-01, 1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.705106D-01 MO Center= 4.4D-02, -8.4D-04, -2.6D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579772 2 N s 10 -0.196053 2 N s 11 0.186495 2 N s 2 0.156697 1 C s 3 -0.154860 1 C px 12 0.150778 2 N px Vector 4 Occ=2.000000D+00 E=-5.194243D-01 MO Center= -1.3D-01, 9.2D-02, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339910 1 C s 14 0.314761 2 N pz 15 -0.316104 2 N s 18 0.261562 2 N pz 20 -0.249508 3 H s 19 -0.213428 3 H s Vector 5 Occ=2.000000D+00 E=-4.159766D-01 MO Center= -1.4D-02, 3.2D-02, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555581 2 N s 6 -0.408390 1 C s 12 -0.213540 2 N px 16 -0.187966 2 N px 14 0.176177 2 N pz 18 0.168327 2 N pz 5 0.151166 1 C pz Vector 6 Occ=2.000000D+00 E=-3.663359D-01 MO Center= 2.6D-02, 1.1D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.363272 2 N py 13 0.355835 2 N py 4 0.272609 1 C py 8 0.233910 1 C py 16 0.206308 2 N px 12 0.202084 2 N px 3 0.154816 1 C px Vector 7 Occ=2.000000D+00 E=-3.115983D-01 MO Center= 5.7D-01, -2.9D-01, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685011 1 C s 3 0.295416 1 C px 16 -0.287306 2 N px 12 -0.272052 2 N px 5 0.211530 1 C pz 4 -0.163828 1 C py 17 0.163017 2 N py 13 0.154051 2 N py Vector 8 Occ=0.000000D+00 E=-7.917147D-02 MO Center= 3.1D-01, -1.6D-01, -6.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.720777 3 H s 9 0.480377 1 C pz 15 -0.402879 2 N s 5 0.372856 1 C pz 19 0.252578 3 H s 3 -0.162013 1 C px 7 -0.159095 1 C px Vector 9 Occ=0.000000D+00 E= 9.292087D-03 MO Center= 3.4D-01, -1.6D-01, -3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558334 1 C py 17 -0.479230 2 N py 4 0.387766 1 C py 13 -0.319140 2 N py 7 0.317085 1 C px 16 -0.272159 2 N px 3 0.220217 1 C px 12 -0.181243 2 N px Vector 10 Occ=0.000000D+00 E= 2.857164D-02 MO Center= 1.2D-01, -5.3D-02, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.730588 3 H s 18 0.670510 2 N pz 9 -0.458139 1 C pz 15 -0.432863 2 N s 14 0.400244 2 N pz 5 -0.249219 1 C pz 16 -0.214307 2 N px Vector 11 Occ=0.000000D+00 E= 3.828860D-01 MO Center= 6.3D-01, -3.3D-01, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.079329 2 N s 6 1.954889 1 C s 7 -1.605723 1 C px 16 -0.929682 2 N px 8 0.899880 1 C py 9 -0.645726 1 C pz 18 -0.536369 2 N pz 17 0.517985 2 N py 20 -0.241358 3 H s 12 -0.177007 2 N px Vector 12 Occ=0.000000D+00 E= 7.148241D-01 MO Center= 7.1D-01, -3.7D-01, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930305 1 C py 4 0.906936 1 C py 7 -0.528330 1 C px 3 0.515058 1 C px Vector 13 Occ=0.000000D+00 E= 7.263149D-01 MO Center= 3.4D-01, -1.8D-01, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.918200 3 H s 19 -0.731951 3 H s 3 -0.697068 1 C px 7 0.562447 1 C px 4 0.390084 1 C py 16 -0.380701 2 N px 9 0.374301 1 C pz 8 -0.312444 1 C py 5 -0.310601 1 C pz 17 0.216220 2 N py Vector 14 Occ=0.000000D+00 E= 7.307672D-01 MO Center= 7.0D-01, -3.7D-01, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.090525 1 C pz 5 -0.972602 1 C pz 3 0.350614 1 C px 7 -0.254437 1 C px 20 0.245599 3 H s 4 -0.217237 1 C py 8 0.164813 1 C py Vector 15 Occ=0.000000D+00 E= 8.657488D-01 MO Center= 2.1D-01, -1.1D-01, -8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.965023 3 H s 19 -0.870088 3 H s 3 0.605858 1 C px 18 0.457041 2 N pz 6 -0.395394 1 C s 4 -0.338569 1 C py 12 0.324178 2 N px 5 0.295564 1 C pz 7 -0.279027 1 C px 14 -0.247670 2 N pz Vector 16 Occ=0.000000D+00 E= 1.095048D+00 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.016935 2 N py 13 -0.903604 2 N py 16 0.577532 2 N px 12 -0.513168 2 N px 8 -0.396804 1 C py 7 -0.225350 1 C px Vector 17 Occ=0.000000D+00 E= 1.097483D+00 MO Center= 4.0D-01, -2.0D-01, -2.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.408650 1 C s 6 -1.231784 1 C s 18 -0.539068 2 N pz 14 0.447819 2 N pz 19 -0.235733 3 H s 20 0.232000 3 H s 9 0.195947 1 C pz 15 0.158338 2 N s center of mass -------------- x = 0.23161889 y = -0.08308401 z = -0.33469469 moments of inertia (a.u.) ------------------ 18.908128891044 13.041025161403 -10.799259105262 13.041025161403 34.929562457273 5.916714880698 -10.799259105262 5.916714880698 30.613291450685 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.010028 -1.559209 -1.559209 3.128447 1 0 1 0 -0.020935 0.550778 0.550778 -1.122492 1 0 0 1 -0.818335 2.582781 2.582781 -5.983896 2 2 0 0 -10.426485 -11.404540 -11.404540 12.382594 2 1 1 0 0.814971 3.797493 3.797493 -6.780016 2 1 0 1 -0.762253 -2.558111 -2.558111 4.353969 2 0 2 0 -9.423094 -6.582018 -6.582018 3.740942 2 0 1 1 0.445761 1.514407 1.514407 -2.583053 2 0 0 2 -5.873899 -8.758240 -8.758240 11.642581 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.262336 -0.658236 0.213068 0.018345 -0.010499 -0.004292 2 N -0.634895 0.403785 -0.615703 -0.046588 0.027792 0.071603 3 H -0.001299 0.000433 -2.952382 0.028242 -0.017293 -0.067310 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 13 energy= -92.814301 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 279.2 Time prior to 1st pass: 279.2 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301947 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610248 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.6406764887 -1.13D+02 3.65D-01 6.45D+00 279.7 d= 0,ls=0.0,diis 2 -90.4944594898 1.46D-01 1.46D-01 1.40D+01 279.8 d= 0,ls=0.0,diis 3 -92.5096348083 -2.02D+00 4.15D-02 2.46D+00 279.8 d= 0,ls=0.0,diis 4 -92.8119970191 -3.02D-01 1.19D-02 1.62D-01 279.9 d= 0,ls=0.0,diis 5 -92.8292868438 -1.73D-02 4.52D-03 1.70D-02 279.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8317059834 -2.42D-03 7.90D-04 1.74D-03 279.9 d= 0,ls=0.0,diis 7 -92.8318803108 -1.74D-04 8.63D-04 8.78D-05 280.0 d= 0,ls=0.0,diis 8 -92.8318265052 5.38D-05 5.75D-04 5.76D-04 280.0 d= 0,ls=0.0,diis 9 -92.8318919719 -6.55D-05 4.90D-05 1.12D-06 280.1 d= 0,ls=0.0,diis 10 -92.8318921485 -1.77D-07 6.50D-06 2.24D-08 280.1 Total DFT energy = -92.831892148522 One electron energy = -169.609277533125 Coulomb energy = 66.538208259687 Exchange-Corr. energy = -12.456473146809 Nuclear repulsion energy = 22.695650271726 Numeric. integr. density = 14.000000440632 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430561D+01 MO Center= -2.9D-01, 1.9D-01, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984733 2 N s Vector 2 Occ=2.000000D+00 E=-1.020298D+01 MO Center= 6.5D-01, -3.4D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984624 1 C s Vector 3 Occ=2.000000D+00 E=-9.622625D-01 MO Center= 6.4D-02, -1.2D-02, -2.8D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.591075 2 N s 10 -0.198773 2 N s 11 0.188412 2 N s 2 0.154646 1 C s Vector 4 Occ=2.000000D+00 E=-5.481240D-01 MO Center= -1.1D-01, 8.1D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.332048 2 N pz 6 0.324857 1 C s 15 -0.305201 2 N s 18 0.261448 2 N pz 19 -0.225688 3 H s 20 -0.223231 3 H s 2 0.152332 1 C s Vector 5 Occ=2.000000D+00 E=-4.021587D-01 MO Center= 9.4D-03, 2.0D-02, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.504302 2 N s 6 -0.378708 1 C s 12 -0.236704 2 N px 16 -0.224045 2 N px 14 0.176264 2 N pz 18 0.169922 2 N pz Vector 6 Occ=2.000000D+00 E=-3.630967D-01 MO Center= 3.9D-02, 4.0D-03, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369846 2 N py 13 0.357353 2 N py 4 0.267973 1 C py 8 0.227585 1 C py 16 0.211172 2 N px 12 0.204040 2 N px 3 0.153009 1 C px Vector 7 Occ=2.000000D+00 E=-3.105139D-01 MO Center= 5.7D-01, -2.9D-01, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.703404 1 C s 16 -0.277987 2 N px 5 0.270137 1 C pz 12 -0.256249 2 N px 3 0.252081 1 C px 9 0.159857 1 C pz 17 0.157913 2 N py Vector 8 Occ=0.000000D+00 E=-7.348860D-02 MO Center= 3.4D-01, -1.7D-01, -4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.620939 3 H s 9 0.469503 1 C pz 15 -0.421357 2 N s 5 0.350415 1 C pz 19 0.229747 3 H s 3 -0.227593 1 C px 7 -0.226796 1 C px 16 0.159522 2 N px Vector 9 Occ=0.000000D+00 E= 9.369914D-03 MO Center= 3.5D-01, -1.7D-01, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.559787 1 C py 17 -0.475528 2 N py 4 0.389746 1 C py 7 0.319630 1 C px 13 -0.312638 2 N py 16 -0.271519 2 N px 3 0.222540 1 C px 12 -0.178512 2 N px Vector 10 Occ=0.000000D+00 E= 5.832255D-02 MO Center= 1.2D-01, -5.5D-02, -9.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.966451 3 H s 18 0.671024 2 N pz 15 -0.616180 2 N s 9 -0.408419 1 C pz 14 0.371364 2 N pz 16 -0.259834 2 N px 5 -0.201104 1 C pz 17 0.161363 2 N py Vector 11 Occ=0.000000D+00 E= 3.860359D-01 MO Center= 6.0D-01, -3.1D-01, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.028032 2 N s 6 1.934026 1 C s 7 -1.494745 1 C px 9 -0.905424 1 C pz 16 -0.847387 2 N px 8 0.835930 1 C py 18 -0.723709 2 N pz 17 0.469818 2 N py 20 -0.264248 3 H s 14 -0.212060 2 N pz Vector 12 Occ=0.000000D+00 E= 7.193975D-01 MO Center= 6.9D-01, -3.6D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.929192 1 C py 4 0.906066 1 C py 7 -0.530557 1 C px 3 0.517354 1 C px Vector 13 Occ=0.000000D+00 E= 7.277099D-01 MO Center= 6.9D-01, -3.6D-01, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.934620 1 C pz 5 0.872070 1 C pz 3 -0.501453 1 C px 7 0.450625 1 C px 4 0.303232 1 C py 8 -0.275422 1 C py 19 -0.159544 3 H s Vector 14 Occ=0.000000D+00 E= 7.502204D-01 MO Center= 3.9D-01, -2.0D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.713907 3 H s 3 0.670607 1 C px 19 0.610601 3 H s 9 -0.571011 1 C pz 5 0.566529 1 C pz 7 -0.500330 1 C px 4 -0.371925 1 C py 16 0.367616 2 N px 8 0.274613 1 C py 17 -0.206637 2 N py Vector 15 Occ=0.000000D+00 E= 8.604150D-01 MO Center= 1.3D-01, -6.6D-02, -1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.048695 3 H s 19 0.965027 3 H s 3 -0.507924 1 C px 18 -0.405699 2 N pz 12 -0.332856 2 N px 6 0.314876 1 C s 4 0.284883 1 C py 5 -0.264930 1 C pz 14 0.220814 2 N pz 7 0.217846 1 C px Vector 16 Occ=0.000000D+00 E= 1.093537D+00 MO Center= -2.9D-01, 1.9D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012480 2 N py 13 -0.903759 2 N py 16 0.578128 2 N px 12 -0.516047 2 N px 8 -0.392417 1 C py 7 -0.224062 1 C px Vector 17 Occ=0.000000D+00 E= 1.104595D+00 MO Center= 4.9D-01, -2.5D-01, 9.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.494055 1 C s 6 -1.315533 1 C s 18 -0.407706 2 N pz 14 0.299988 2 N pz 19 -0.244438 3 H s 20 0.231253 3 H s 15 0.182410 2 N s 9 0.159150 1 C pz center of mass -------------- x = 0.26313616 y = -0.09955043 z = -0.31853178 moments of inertia (a.u.) ------------------ 22.292598768407 11.302964365997 -14.004498741802 11.302964365997 36.258633650049 7.686501623377 -14.004498741802 7.686501623377 26.575748741836 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016462 -1.768720 -1.768720 3.553903 1 0 1 0 -0.026603 0.659092 0.659092 -1.344788 1 0 0 1 -0.887706 2.438856 2.438856 -5.765417 2 2 0 0 -10.113075 -10.591598 -10.591598 11.070121 2 1 1 0 0.671594 3.338282 3.338282 -6.004969 2 1 0 1 -0.981768 -3.426735 -3.426735 5.871703 2 0 2 0 -9.279220 -6.282651 -6.282651 3.286081 2 0 1 1 0.566006 1.990629 1.990629 -3.415251 2 0 0 2 -6.020960 -9.854271 -9.854271 13.687581 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.225438 -0.634905 0.409293 0.031592 -0.017975 0.003207 2 N -0.542473 0.352026 -0.752679 -0.061422 0.036246 0.060702 3 H -0.001413 0.000454 -2.952419 0.029830 -0.018270 -0.063909 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 14 energy= -92.831892 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 280.3 Time prior to 1st pass: 280.3 #quartets = 3.035D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301941 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610228 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -90.7540325409 -1.14D+02 3.36D-01 6.17D+00 280.6 d= 0,ls=0.0,diis 2 -90.6823962867 7.16D-02 1.41D-01 1.36D+01 280.7 d= 0,ls=0.0,diis 3 -92.5498744749 -1.87D+00 4.36D-02 2.30D+00 280.7 d= 0,ls=0.0,diis 4 -92.8327355853 -2.83D-01 1.14D-02 1.20D-01 280.7 d= 0,ls=0.0,diis 5 -92.8462391388 -1.35D-02 3.66D-03 1.02D-02 280.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8476906316 -1.45D-03 5.99D-04 9.46D-04 280.8 d= 0,ls=0.0,diis 7 -92.8477807792 -9.01D-05 7.49D-04 6.54D-05 280.9 d= 0,ls=0.0,diis 8 -92.8477398633 4.09D-05 5.04D-04 4.33D-04 280.9 d= 0,ls=0.0,diis 9 -92.8477892859 -4.94D-05 4.09D-05 9.90D-07 280.9 d= 0,ls=0.0,diis 10 -92.8477894270 -1.41D-07 5.28D-06 1.18D-08 281.0 Total DFT energy = -92.847789426960 One electron energy = -170.080941479958 Coulomb energy = 66.789647941690 Exchange-Corr. energy = -12.477951724210 Nuclear repulsion energy = 22.921455835518 Numeric. integr. density = 14.000000092122 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430109D+01 MO Center= -2.4D-01, 1.6D-01, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984717 2 N s Vector 2 Occ=2.000000D+00 E=-1.019712D+01 MO Center= 5.9D-01, -3.1D-01, 3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984592 1 C s Vector 3 Occ=2.000000D+00 E=-9.574660D-01 MO Center= 7.3D-02, -1.9D-02, -2.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.598934 2 N s 10 -0.201840 2 N s 11 0.192125 2 N s 2 0.154085 1 C s Vector 4 Occ=2.000000D+00 E=-5.763889D-01 MO Center= -1.0D-01, 7.2D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.349326 2 N pz 6 0.292168 1 C s 15 -0.286694 2 N s 18 0.264647 2 N pz 19 -0.237579 3 H s 20 -0.198884 3 H s Vector 5 Occ=2.000000D+00 E=-3.910028D-01 MO Center= 8.5D-03, 1.9D-02, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.447235 2 N s 6 -0.338757 1 C s 12 -0.267506 2 N px 16 -0.265697 2 N px 14 0.163126 2 N pz 18 0.158447 2 N pz 3 -0.156237 1 C px 13 0.156389 2 N py 17 0.155266 2 N py Vector 6 Occ=2.000000D+00 E=-3.627089D-01 MO Center= 4.0D-02, 2.2D-03, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.376113 2 N py 13 0.360471 2 N py 4 0.263167 1 C py 8 0.217910 1 C py 16 0.215694 2 N px 12 0.206724 2 N px 3 0.150924 1 C px Vector 7 Occ=2.000000D+00 E=-3.091782D-01 MO Center= 5.6D-01, -2.9D-01, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.735141 1 C s 5 0.313458 1 C pz 16 -0.256597 2 N px 12 -0.230898 2 N px 3 0.202583 1 C px 9 0.174808 1 C pz Vector 8 Occ=0.000000D+00 E=-6.255493D-02 MO Center= 3.0D-01, -1.5D-01, -2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.577705 3 H s 15 -0.441522 2 N s 9 0.425584 1 C pz 5 0.293679 1 C pz 7 -0.288852 1 C px 3 -0.283087 1 C px 19 0.215995 3 H s 16 0.211662 2 N px 8 0.173425 1 C py 4 0.167710 1 C py Vector 9 Occ=0.000000D+00 E= 1.372053D-02 MO Center= 3.4D-01, -1.6D-01, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.567646 1 C py 17 -0.475444 2 N py 4 0.390984 1 C py 7 0.325539 1 C px 13 -0.305812 2 N py 16 -0.272662 2 N px 3 0.224226 1 C px 12 -0.175381 2 N px Vector 10 Occ=0.000000D+00 E= 8.295974D-02 MO Center= 1.3D-01, -6.3D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.122189 3 H s 15 -0.760629 2 N s 18 0.654767 2 N pz 9 -0.390202 1 C pz 14 0.337723 2 N pz 16 -0.293349 2 N px 5 -0.186380 1 C pz 17 0.180186 2 N py Vector 11 Occ=0.000000D+00 E= 3.954013D-01 MO Center= 5.7D-01, -2.9D-01, 3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.031860 2 N s 6 1.982005 1 C s 7 -1.383837 1 C px 9 -1.186326 1 C pz 18 -0.900769 2 N pz 8 0.771956 1 C py 16 -0.747983 2 N px 17 0.412513 2 N py 20 -0.332350 3 H s 14 -0.234027 2 N pz Vector 12 Occ=0.000000D+00 E= 7.244829D-01 MO Center= 6.3D-01, -3.3D-01, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927340 1 C py 4 0.905432 1 C py 7 -0.531839 1 C px 3 0.519275 1 C px Vector 13 Occ=0.000000D+00 E= 7.264675D-01 MO Center= 6.2D-01, -3.2D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.868532 1 C pz 9 -0.871509 1 C pz 7 0.507676 1 C px 3 -0.501177 1 C px 8 -0.307094 1 C py 4 0.303312 1 C py 19 -0.173346 3 H s 18 0.156732 2 N pz Vector 14 Occ=0.000000D+00 E= 7.842626D-01 MO Center= 4.4D-01, -2.2D-01, 1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.769087 1 C px 5 0.643436 1 C pz 7 -0.474646 1 C px 9 -0.437561 1 C pz 16 0.436191 2 N px 4 -0.429314 1 C py 6 -0.422008 1 C s 18 0.375262 2 N pz 19 0.360658 3 H s 20 -0.302588 3 H s Vector 15 Occ=0.000000D+00 E= 8.517666D-01 MO Center= 3.6D-02, -1.6D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.130836 3 H s 19 1.105633 3 H s 3 -0.322741 1 C px 12 -0.308554 2 N px 18 -0.278769 2 N pz 2 0.230030 1 C s 14 0.219018 2 N pz 9 -0.216927 1 C pz 4 0.182889 1 C py 13 0.180952 2 N py Vector 16 Occ=0.000000D+00 E= 1.092507D+00 MO Center= -2.4D-01, 1.6D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012563 2 N py 13 -0.903842 2 N py 16 0.580709 2 N px 12 -0.518357 2 N px 8 -0.394931 1 C py 7 -0.226489 1 C px Vector 17 Occ=0.000000D+00 E= 1.110363D+00 MO Center= -1.2D-01, 9.5D-02, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.001845 1 C s 16 -0.943986 2 N px 12 0.675059 2 N px 17 0.534055 2 N py 18 -0.401056 2 N pz 13 -0.383318 2 N py 9 -0.324770 1 C pz 6 -0.284489 1 C s 14 0.209802 2 N pz 15 -0.186883 2 N s center of mass -------------- x = 0.26328281 y = -0.10259213 z = -0.28220548 moments of inertia (a.u.) ------------------ 26.218831886746 8.951698456715 -15.602180266461 8.951698456715 37.347305099296 8.559852565717 -15.602180266461 8.559852565717 21.083314450612 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012931 -1.771381 -1.771381 3.555692 1 0 1 0 -0.025053 0.680351 0.680351 -1.385755 1 0 0 1 -0.966052 2.154315 2.154315 -5.274682 2 2 0 0 -9.739862 -9.364332 -9.364332 8.988801 2 1 1 0 0.507349 2.673892 2.673892 -4.840434 2 1 0 1 -1.072360 -3.935819 -3.935819 6.799277 2 0 2 0 -9.103419 -5.867070 -5.867070 2.630721 2 0 1 1 0.610902 2.250091 2.250091 -3.889280 2 0 0 2 -6.213472 -11.116524 -11.116524 16.019575 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.121767 -0.578678 0.607579 0.031582 -0.017939 0.009457 2 N -0.453341 0.297972 -0.852528 -0.058612 0.034472 0.047072 3 H -0.001525 0.000515 -2.952463 0.027029 -0.016533 -0.056530 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.847789 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 281.2 Time prior to 1st pass: 281.2 #quartets = 3.035D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301930 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1610167 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -91.3838158736 -1.15D+02 2.42D-01 5.19D+00 281.4 d= 0,ls=0.0,diis 2 -91.7014292013 -3.18D-01 1.13D-01 8.91D+00 281.5 d= 0,ls=0.0,diis 3 -92.5795697280 -8.78D-01 4.44D-02 2.32D+00 281.5 d= 0,ls=0.0,diis 4 -92.8567802344 -2.77D-01 8.10D-03 2.00D-02 281.6 d= 0,ls=0.0,diis 5 -92.8598898664 -3.11D-03 1.35D-03 4.36D-04 281.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8599798646 -9.00D-05 1.48D-04 1.43D-05 281.6 d= 0,ls=0.0,diis 7 -92.8599816777 -1.81D-06 8.47D-05 1.75D-06 281.7 d= 0,ls=0.0,diis 8 -92.8599812404 4.37D-07 6.63D-05 6.12D-06 281.7 d= 0,ls=0.0,diis 9 -92.8599818454 -6.05D-07 1.62D-05 2.82D-07 281.8 d= 0,ls=0.0,diis 10 -92.8599818822 -3.68D-08 1.40D-06 3.43D-10 281.8 Total DFT energy = -92.859981882202 One electron energy = -170.573168598046 Coulomb energy = 67.048757920288 Exchange-Corr. energy = -12.498017411681 Nuclear repulsion energy = 23.162446207236 Numeric. integr. density = 13.999999084284 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429786D+01 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.019055D+01 MO Center= 5.1D-01, -2.6D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984570 1 C s Vector 3 Occ=2.000000D+00 E=-9.537179D-01 MO Center= 6.8D-02, -1.8D-02, -2.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603389 2 N s 10 -0.204677 2 N s 11 0.196495 2 N s 2 0.154415 1 C s Vector 4 Occ=2.000000D+00 E=-6.008567D-01 MO Center= -9.0D-02, 6.5D-02, -7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.363022 2 N pz 15 -0.272121 2 N s 18 0.269238 2 N pz 6 0.259035 1 C s 19 -0.246011 3 H s 20 -0.178573 3 H s Vector 5 Occ=2.000000D+00 E=-3.826545D-01 MO Center= -6.1D-03, 2.6D-02, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.381786 2 N s 16 -0.304988 2 N px 12 -0.298262 2 N px 6 -0.288714 1 C s 3 -0.179316 1 C px 17 0.178452 2 N py 13 0.174617 2 N py Vector 6 Occ=2.000000D+00 E=-3.634903D-01 MO Center= 2.8D-02, 6.6D-03, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.381223 2 N py 13 0.363619 2 N py 4 0.258547 1 C py 16 0.220164 2 N px 12 0.209997 2 N px 8 0.207818 1 C py Vector 7 Occ=2.000000D+00 E=-3.077072D-01 MO Center= 5.1D-01, -2.6D-01, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.767270 1 C s 5 0.340162 1 C pz 16 -0.224295 2 N px 12 -0.198471 2 N px 15 -0.189463 2 N s 9 0.180294 1 C pz 3 0.153159 1 C px Vector 8 Occ=0.000000D+00 E=-4.769382D-02 MO Center= 2.4D-01, -1.2D-01, -2.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.569182 3 H s 15 -0.457772 2 N s 9 0.368805 1 C pz 7 -0.343557 1 C px 3 -0.323513 1 C px 16 0.257746 2 N px 5 0.222145 1 C pz 8 0.204588 1 C py 19 0.205205 3 H s 4 0.190555 1 C py Vector 9 Occ=0.000000D+00 E= 1.908409D-02 MO Center= 3.0D-01, -1.5D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.576277 1 C py 17 -0.476009 2 N py 4 0.391461 1 C py 7 0.332809 1 C px 13 -0.299413 2 N py 16 -0.274902 2 N px 3 0.226075 1 C px 12 -0.172915 2 N px Vector 10 Occ=0.000000D+00 E= 9.768175D-02 MO Center= 1.2D-01, -6.2D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.217836 3 H s 15 -0.855639 2 N s 18 0.628860 2 N pz 9 -0.364079 1 C pz 16 -0.313196 2 N px 14 0.306235 2 N pz 17 0.191411 2 N py 5 -0.185702 1 C pz 7 0.180228 1 C px 12 -0.153483 2 N px Vector 11 Occ=0.000000D+00 E= 4.043289D-01 MO Center= 5.1D-01, -2.6D-01, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.046678 1 C s 15 -2.055886 2 N s 9 -1.465919 1 C pz 7 -1.230214 1 C px 18 -1.051655 2 N pz 8 0.685907 1 C py 16 -0.631142 2 N px 20 -0.400729 3 H s 17 0.346874 2 N py 14 -0.239635 2 N pz Vector 12 Occ=0.000000D+00 E= 7.241719D-01 MO Center= 5.2D-01, -2.7D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.846151 1 C pz 9 -0.752177 1 C pz 7 0.560662 1 C px 3 -0.510671 1 C px 8 -0.336397 1 C py 4 0.309101 1 C py 19 -0.267741 3 H s 18 0.214876 2 N pz Vector 13 Occ=0.000000D+00 E= 7.292529D-01 MO Center= 5.4D-01, -2.8D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.924385 1 C py 4 0.904151 1 C py 7 -0.533849 1 C px 3 0.522163 1 C px Vector 14 Occ=0.000000D+00 E= 7.970521D-01 MO Center= 4.2D-01, -2.2D-01, 2.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.793549 1 C px 5 0.595363 1 C pz 6 -0.539631 1 C s 20 0.521089 3 H s 18 0.509770 2 N pz 7 -0.482810 1 C px 4 -0.448311 1 C py 16 0.415580 2 N px 19 -0.400224 3 H s 8 0.277286 1 C py Vector 15 Occ=0.000000D+00 E= 8.609161D-01 MO Center= 3.0D-02, -7.3D-03, -9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.077700 3 H s 20 -0.936822 3 H s 9 -0.417142 1 C pz 5 0.383398 1 C pz 6 -0.371279 1 C s 2 0.294411 1 C s 14 0.283572 2 N pz 12 -0.245507 2 N px 16 0.233839 2 N px 15 0.192403 2 N s Vector 16 Occ=0.000000D+00 E= 1.091542D+00 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013481 2 N py 13 -0.902966 2 N py 16 0.585300 2 N px 12 -0.521476 2 N px 8 -0.399608 1 C py 7 -0.230780 1 C px Vector 17 Occ=0.000000D+00 E= 1.103631D+00 MO Center= -2.6D-01, 1.7D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.048099 2 N px 12 -0.816996 2 N px 2 -0.624409 1 C s 17 -0.600547 2 N py 13 0.469386 2 N py 9 0.460144 1 C pz 18 0.283231 2 N pz 15 0.250456 2 N s 20 0.186853 3 H s 19 -0.172345 3 H s center of mass -------------- x = 0.22996785 y = -0.08762162 z = -0.23161356 moments of inertia (a.u.) ------------------ 30.372395645380 6.444096072924 -15.491193224314 6.444096072924 38.400939464136 8.497493659523 -15.491193224314 8.497493659523 15.186927537528 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012482 -1.546569 -1.546569 3.105621 1 0 1 0 -0.024587 0.579458 0.579458 -1.183504 1 0 0 1 -1.037431 1.776940 1.776940 -4.591312 2 2 0 0 -9.376111 -7.946999 -7.946999 6.517888 2 1 1 0 0.347083 1.920561 1.920561 -3.494039 2 1 0 1 -1.038419 -4.033215 -4.033215 7.028012 2 0 2 0 -8.937868 -5.415528 -5.415528 1.893187 2 0 1 1 0.587492 2.281272 2.281272 -3.975052 2 0 0 2 -6.436578 -12.440388 -12.440388 18.444198 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.958938 -0.491357 0.798279 0.026555 -0.015107 0.013693 2 N -0.378062 0.252019 -0.918361 -0.048817 0.028765 0.034123 3 H -0.001569 0.000509 -2.952456 0.022262 -0.013658 -0.047816 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 16 energy= -92.859982 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 282.2 Time prior to 1st pass: 282.2 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 67078 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608799 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.0122045341 -1.15D+02 1.55D-01 3.44D+00 282.9 d= 0,ls=0.0,diis 2 -92.5259992886 -5.14D-01 7.75D-02 2.96D+00 283.0 d= 0,ls=0.0,diis 3 -92.6475780300 -1.22D-01 3.92D-02 1.93D+00 283.0 d= 0,ls=0.0,diis 4 -92.8682794801 -2.21D-01 5.04D-03 3.69D-03 283.1 d= 0,ls=0.0,diis 5 -92.8688969839 -6.18D-04 1.01D-03 7.88D-04 283.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8690102943 -1.13D-04 1.82D-04 1.44D-05 283.2 d= 0,ls=0.0,diis 7 -92.8690124965 -2.20D-06 4.39D-05 1.52D-07 283.2 d= 0,ls=0.0,diis 8 -92.8690124579 3.86D-08 2.17D-05 6.83D-07 283.3 d= 0,ls=0.0,diis 9 -92.8690125351 -7.72D-08 4.48D-06 8.36D-09 283.4 Total DFT energy = -92.869012535090 One electron energy = -170.993985761553 Coulomb energy = 67.269004913048 Exchange-Corr. energy = -12.514165092777 Nuclear repulsion energy = 23.370133406192 Numeric. integr. density = 13.999999404449 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429587D+01 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984633 2 N s Vector 2 Occ=2.000000D+00 E=-1.018455D+01 MO Center= 4.1D-01, -2.1D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984568 1 C s Vector 3 Occ=2.000000D+00 E=-9.501721D-01 MO Center= 5.8D-02, -1.4D-02, -2.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605945 2 N s 10 -0.207127 2 N s 11 0.200742 2 N s 5 -0.164885 1 C pz 2 0.155108 1 C s Vector 4 Occ=2.000000D+00 E=-6.212586D-01 MO Center= -7.6D-02, 5.6D-02, -8.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.372586 2 N pz 18 0.274926 2 N pz 15 -0.261849 2 N s 19 -0.251346 3 H s 6 0.228993 1 C s 20 -0.162035 3 H s Vector 5 Occ=2.000000D+00 E=-3.762537D-01 MO Center= -1.6D-02, 3.0D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.338303 2 N px 12 0.325332 2 N px 15 -0.306949 2 N s 6 0.231073 1 C s 3 0.201684 1 C px 17 -0.198960 2 N py 13 -0.191414 2 N py 7 0.162648 1 C px Vector 6 Occ=2.000000D+00 E=-3.645658D-01 MO Center= 1.7D-02, 1.0D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.385162 2 N py 13 0.366252 2 N py 4 0.254294 1 C py 16 0.224574 2 N px 12 0.213548 2 N px 8 0.198512 1 C py Vector 7 Occ=2.000000D+00 E=-3.062103D-01 MO Center= 4.3D-01, -2.2D-01, 7.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.795232 1 C s 5 0.352825 1 C pz 15 -0.245911 2 N s 16 -0.182823 2 N px 9 0.180513 1 C pz 12 -0.160165 2 N px 1 -0.152251 1 C s Vector 8 Occ=0.000000D+00 E=-2.948442D-02 MO Center= 1.8D-01, -8.3D-02, -1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.578026 3 H s 15 -0.467658 2 N s 7 -0.392936 1 C px 3 -0.348402 1 C px 9 0.305192 1 C pz 16 0.301265 2 N px 8 0.233711 1 C py 4 0.205338 1 C py 12 0.196582 2 N px 19 0.192588 3 H s Vector 9 Occ=0.000000D+00 E= 2.420188D-02 MO Center= 2.5D-01, -1.2D-01, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.583719 1 C py 17 -0.476277 2 N py 4 0.391382 1 C py 7 0.340341 1 C px 13 -0.293657 2 N py 16 -0.277696 2 N px 3 0.228197 1 C px 12 -0.171218 2 N px Vector 10 Occ=0.000000D+00 E= 1.029637D-01 MO Center= 1.0D-01, -5.3D-02, -1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.269959 3 H s 15 -0.908318 2 N s 18 0.602914 2 N pz 16 -0.315840 2 N px 9 -0.312597 1 C pz 14 0.278037 2 N pz 7 0.238530 1 C px 17 0.193257 2 N py 5 -0.189039 1 C pz 12 -0.159108 2 N px Vector 11 Occ=0.000000D+00 E= 4.104301D-01 MO Center= 4.3D-01, -2.2D-01, 5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.109322 1 C s 15 -2.087498 2 N s 9 -1.718602 1 C pz 18 -1.173713 2 N pz 7 -1.023005 1 C px 8 0.570513 1 C py 16 -0.502595 2 N px 20 -0.453550 3 H s 17 0.275315 2 N py 14 -0.233370 2 N pz Vector 12 Occ=0.000000D+00 E= 7.173161D-01 MO Center= 3.9D-01, -2.0D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.846399 1 C pz 9 -0.589933 1 C pz 7 0.514242 1 C px 19 -0.477561 3 H s 3 -0.432408 1 C px 20 0.418549 3 H s 18 0.320486 2 N pz 8 -0.308738 1 C py 4 0.264897 1 C py 2 -0.172075 1 C s Vector 13 Occ=0.000000D+00 E= 7.334811D-01 MO Center= 4.3D-01, -2.2D-01, 5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.920612 1 C py 4 0.902188 1 C py 7 -0.536762 1 C px 3 0.526020 1 C px Vector 14 Occ=0.000000D+00 E= 7.715267D-01 MO Center= 3.1D-01, -1.6D-01, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.771388 1 C px 20 0.721377 3 H s 19 -0.615917 3 H s 7 -0.604604 1 C px 4 -0.444664 1 C py 18 0.398389 2 N pz 6 -0.382756 1 C s 8 0.354887 1 C py 5 0.337242 1 C pz 16 0.298591 2 N px Vector 15 Occ=0.000000D+00 E= 9.047885D-01 MO Center= 1.5D-01, -6.5D-02, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.852270 3 H s 6 0.801803 1 C s 5 -0.638258 1 C pz 20 0.593599 3 H s 2 -0.429195 1 C s 18 -0.368846 2 N pz 9 0.360786 1 C pz 16 -0.346804 2 N px 3 -0.323544 1 C px 14 -0.311974 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090574D+00 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013935 2 N py 13 -0.901231 2 N py 16 0.591156 2 N px 12 -0.525447 2 N px 8 -0.404391 1 C py 7 -0.235777 1 C px Vector 17 Occ=0.000000D+00 E= 1.097848D+00 MO Center= -2.2D-01, 1.5D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.017741 2 N px 12 -0.840853 2 N px 17 -0.590468 2 N py 2 -0.538004 1 C s 13 0.488638 2 N py 9 0.433092 1 C pz 15 0.200874 2 N s 18 0.192532 2 N pz 5 -0.182738 1 C pz 7 -0.157677 1 C px center of mass -------------- x = 0.18640166 y = -0.06723399 z = -0.17651955 moments of inertia (a.u.) ------------------ 34.304487765187 4.101763586419 -13.822374021063 4.101763586419 39.420317968378 7.575531570469 -13.822374021063 7.575531570469 9.670122912308 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.011617 -1.252743 -1.252743 2.517103 1 0 1 0 -0.023366 0.442371 0.442371 -0.908108 1 0 0 1 -1.098909 1.374123 1.374123 -3.847155 2 2 0 0 -9.064499 -6.615053 -6.615053 4.165607 2 1 1 0 0.209215 1.214631 1.214631 -2.220046 2 1 0 1 -0.897574 -3.683144 -3.683144 6.468714 2 0 2 0 -8.798686 -4.999123 -4.999123 1.199560 2 0 1 1 0.505643 2.066752 2.066752 -3.627861 2 0 0 2 -6.644415 -13.700865 -13.700865 20.757314 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.768240 -0.389193 0.968016 0.020166 -0.011514 0.016131 2 N -0.298676 0.203798 -0.957550 -0.036962 0.021912 0.023902 3 H -0.001600 0.000464 -2.952401 0.016796 -0.010398 -0.040033 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 17 energy= -92.869013 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 283.8 Time prior to 1st pass: 283.8 #quartets = 3.070D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301668 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608759 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.4597921954 -1.16D+02 9.37D-02 1.82D+00 284.1 d= 0,ls=0.0,diis 2 -92.8116819925 -3.52D-01 4.53D-02 5.51D-01 284.2 d= 0,ls=0.0,diis 3 -92.7598205822 5.19D-02 2.78D-02 1.04D+00 284.2 d= 0,ls=0.0,diis 4 -92.8762542666 -1.16D-01 2.64D-03 1.14D-03 284.3 d= 0,ls=0.0,diis 5 -92.8764527904 -1.99D-04 5.07D-04 2.06D-04 284.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8764816242 -2.88D-05 1.03D-04 3.19D-06 284.3 d= 0,ls=0.0,diis 7 -92.8764822282 -6.04D-07 1.15D-05 1.40D-08 284.4 d= 0,ls=0.0,diis 8 -92.8764822324 -4.16D-09 3.54D-06 5.02D-09 284.4 Total DFT energy = -92.876482232387 One electron energy = -171.439106891444 Coulomb energy = 67.498544064281 Exchange-Corr. energy = -12.531310779972 Nuclear repulsion energy = 23.595391374748 Numeric. integr. density = 14.000000281021 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429421D+01 MO Center= -8.9D-02, 6.8D-02, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984599 2 N s Vector 2 Occ=2.000000D+00 E=-1.017915D+01 MO Center= 3.2D-01, -1.6D-01, 5.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984590 1 C s Vector 3 Occ=2.000000D+00 E=-9.477582D-01 MO Center= 6.7D-02, -2.0D-02, -2.5D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608536 2 N s 10 -0.209480 2 N s 11 0.204747 2 N s 5 -0.178250 1 C pz 2 0.155523 1 C s Vector 4 Occ=2.000000D+00 E=-6.409799D-01 MO Center= -4.1D-02, 3.5D-02, -8.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.379648 2 N pz 18 0.280837 2 N pz 19 -0.255869 3 H s 15 -0.251251 2 N s 6 0.200951 1 C s Vector 5 Occ=2.000000D+00 E=-3.715807D-01 MO Center= 6.8D-03, 1.6D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.364574 2 N px 12 0.347114 2 N px 3 0.222092 1 C px 17 -0.217946 2 N py 15 -0.213201 2 N s 13 -0.207559 2 N py 7 0.171739 1 C px 6 0.158632 1 C s Vector 6 Occ=2.000000D+00 E=-3.662243D-01 MO Center= 3.4D-02, 9.8D-05, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.387544 2 N py 13 0.367704 2 N py 4 0.249848 1 C py 16 0.230259 2 N px 12 0.218471 2 N px 8 0.189307 1 C py Vector 7 Occ=2.000000D+00 E=-3.047017D-01 MO Center= 3.6D-01, -1.8D-01, 8.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.820227 1 C s 5 0.354267 1 C pz 15 -0.296313 2 N s 9 0.177395 1 C pz 1 -0.160814 1 C s Vector 8 Occ=0.000000D+00 E=-5.110686D-03 MO Center= 1.4D-01, -6.1D-02, -1.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.571748 3 H s 15 -0.453049 2 N s 7 -0.447181 1 C px 3 -0.360744 1 C px 16 0.357728 2 N px 8 0.269337 1 C py 9 0.240871 1 C pz 12 0.222545 2 N px 4 0.215493 1 C py 17 -0.209725 2 N py Vector 9 Occ=0.000000D+00 E= 2.905580D-02 MO Center= 2.1D-01, -9.8D-02, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.589310 1 C py 17 -0.475679 2 N py 4 0.390139 1 C py 7 0.350134 1 C px 13 -0.287724 2 N py 16 -0.282621 2 N px 3 0.231798 1 C px 12 -0.170949 2 N px Vector 10 Occ=0.000000D+00 E= 1.009197D-01 MO Center= 7.5D-02, -4.0D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.319259 3 H s 15 -0.951562 2 N s 18 0.595147 2 N pz 16 -0.279699 2 N px 7 0.269551 1 C px 14 0.253491 2 N pz 9 -0.224274 1 C pz 5 -0.189310 1 C pz 17 0.175194 2 N py 8 -0.163548 1 C py Vector 11 Occ=0.000000D+00 E= 4.140330D-01 MO Center= 3.5D-01, -1.7D-01, 6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.175394 1 C s 15 -2.125184 2 N s 9 -1.932147 1 C pz 18 -1.273720 2 N pz 7 -0.768262 1 C px 20 -0.499112 3 H s 8 0.427192 1 C py 16 -0.370963 2 N px 14 -0.218774 2 N pz 17 0.201114 2 N py Vector 12 Occ=0.000000D+00 E= 6.976211D-01 MO Center= 2.5D-01, -1.3D-01, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.825748 1 C pz 20 0.778456 3 H s 19 -0.761377 3 H s 18 0.431177 2 N pz 9 -0.388028 1 C pz 2 -0.270796 1 C s 6 -0.250537 1 C s 7 0.250874 1 C px 3 -0.173680 1 C px 15 0.164323 2 N s Vector 13 Occ=0.000000D+00 E= 7.370892D-01 MO Center= 3.4D-01, -1.7D-01, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.914365 1 C py 4 0.897909 1 C py 7 -0.543249 1 C px 3 0.533472 1 C px Vector 14 Occ=0.000000D+00 E= 7.491377D-01 MO Center= 2.9D-01, -1.4D-01, 3.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.858777 1 C px 7 -0.810641 1 C px 4 -0.509983 1 C py 8 0.485828 1 C py 20 0.475203 3 H s 19 -0.391134 3 H s 9 0.277692 1 C pz 18 0.192776 2 N pz 6 -0.190224 1 C s 16 0.171104 2 N px Vector 15 Occ=0.000000D+00 E= 9.519873D-01 MO Center= 2.1D-01, -1.0D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120066 1 C s 5 -0.729900 1 C pz 19 -0.695795 3 H s 2 -0.668007 1 C s 18 -0.448506 2 N pz 20 0.374823 3 H s 15 -0.349680 2 N s 16 -0.325599 2 N px 14 -0.308434 2 N pz 9 0.277404 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089559D+00 MO Center= -8.8D-02, 6.8D-02, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012114 2 N py 13 -0.897142 2 N py 16 0.601304 2 N px 12 -0.532998 2 N px 8 -0.408773 1 C py 7 -0.242858 1 C px Vector 17 Occ=0.000000D+00 E= 1.093167D+00 MO Center= -1.5D-01, 1.1D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.999168 2 N px 12 -0.859825 2 N px 17 -0.592413 2 N py 13 0.510145 2 N py 2 -0.435089 1 C s 9 0.342767 1 C pz 7 -0.278185 1 C px 5 -0.175572 1 C pz 8 0.170458 1 C py center of mass -------------- x = 0.18219717 y = -0.06624330 z = -0.14045323 moments of inertia (a.u.) ------------------ 37.430891922142 2.152449867269 -10.938987819664 2.152449867269 40.143796539803 5.950408702077 -10.938987819664 5.950408702077 5.090378957741 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.012509 -1.236313 -1.236313 2.460117 1 0 1 0 -0.009945 0.442356 0.442356 -0.894657 1 0 0 1 -1.147475 1.106284 1.106284 -3.360043 2 2 0 0 -8.820757 -5.609930 -5.609930 2.399103 2 1 1 0 0.106702 0.672948 0.672948 -1.239194 2 1 0 1 -0.675522 -2.900750 -2.900750 5.125978 2 0 2 0 -8.681122 -4.667365 -4.667365 0.653607 2 0 1 1 0.378518 1.614210 1.614210 -2.849901 2 0 0 2 -6.786646 -14.748529 -14.748529 22.710412 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.605859 -0.299341 1.088767 0.012860 -0.007412 0.015091 2 N -0.167634 0.128717 -0.991455 -0.022953 0.013839 0.013342 3 H -0.001602 0.000374 -2.952465 0.010093 -0.006427 -0.028433 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.876482 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 284.6 Time prior to 1st pass: 284.6 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301654 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608698 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7339923056 -1.17D+02 5.05D-02 7.04D-01 285.2 d= 0,ls=0.0,diis 2 -92.8737756521 -1.40D-01 1.85D-02 6.06D-02 285.3 d= 0,ls=0.0,diis 3 -92.8573042458 1.65D-02 1.26D-02 2.21D-01 285.3 d= 0,ls=0.0,diis 4 -92.8815701340 -2.43D-02 1.27D-03 3.86D-04 285.4 d= 0,ls=0.0,diis 5 -92.8816384872 -6.84D-05 1.73D-04 1.67D-05 285.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816409481 -2.46D-06 4.31D-05 9.30D-07 285.4 d= 0,ls=0.0,diis 7 -92.8816410926 -1.44D-07 4.19D-06 3.15D-09 285.5 Total DFT energy = -92.881641092607 One electron energy = -172.138262737758 Coulomb energy = 67.854235779799 Exchange-Corr. energy = -12.557161613479 Nuclear repulsion energy = 23.959547478831 Numeric. integr. density = 14.000001078609 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429176D+01 MO Center= 1.8D-02, 7.3D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984592 2 N s Vector 2 Occ=2.000000D+00 E=-1.017264D+01 MO Center= 2.6D-01, -1.2D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984628 1 C s Vector 3 Occ=2.000000D+00 E=-9.503343D-01 MO Center= 1.0D-01, -4.1D-02, -2.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611396 2 N s 10 -0.211670 2 N s 11 0.207901 2 N s 5 -0.188626 1 C pz 2 0.156166 1 C s Vector 4 Occ=2.000000D+00 E=-6.594404D-01 MO Center= 2.0D-02, 2.0D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.385913 2 N pz 18 0.284104 2 N pz 19 -0.260879 3 H s 15 -0.242327 2 N s 6 0.176059 1 C s Vector 5 Occ=2.000000D+00 E=-3.712331D-01 MO Center= 7.4D-02, -2.2D-02, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375945 2 N px 12 0.357241 2 N px 17 -0.240120 2 N py 3 0.234967 1 C px 13 -0.228190 2 N py 7 0.172803 1 C px 4 -0.150385 1 C py Vector 6 Occ=2.000000D+00 E=-3.702822D-01 MO Center= 8.9D-02, -3.1D-02, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.382860 2 N py 13 0.363733 2 N py 4 0.243513 1 C py 16 0.243285 2 N px 12 0.231131 2 N px 8 0.177855 1 C py 3 0.154737 1 C px Vector 7 Occ=2.000000D+00 E=-3.018488D-01 MO Center= 3.0D-01, -1.4D-01, 8.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.841085 1 C s 5 0.351735 1 C pz 15 -0.332528 2 N s 9 0.173507 1 C pz 1 -0.166924 1 C s Vector 8 Occ=0.000000D+00 E= 2.611388D-02 MO Center= 1.5D-01, -6.7D-02, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.526077 1 C px 16 -0.437373 2 N px 20 -0.435551 3 H s 3 0.367707 1 C px 8 -0.337459 1 C py 15 0.329157 2 N s 17 0.275387 2 N py 12 -0.257324 2 N px 4 -0.234350 1 C py 9 -0.168733 1 C pz Vector 9 Occ=0.000000D+00 E= 3.584196D-02 MO Center= 2.0D-01, -9.1D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.589323 1 C py 17 -0.472485 2 N py 4 0.382642 1 C py 7 0.374476 1 C px 16 -0.300233 2 N px 13 -0.279092 2 N py 3 0.243144 1 C px 12 -0.177344 2 N px Vector 10 Occ=0.000000D+00 E= 9.327522D-02 MO Center= 3.2D-02, -1.9D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.420383 3 H s 15 -1.018245 2 N s 18 0.629905 2 N pz 14 0.238354 2 N pz 7 0.208605 1 C px 5 -0.180458 1 C pz 19 0.155350 3 H s 16 -0.152562 2 N px Vector 11 Occ=0.000000D+00 E= 4.168216D-01 MO Center= 2.8D-01, -1.4D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.266881 1 C s 15 -2.198536 2 N s 9 -2.110698 1 C pz 18 -1.344686 2 N pz 20 -0.514655 3 H s 7 -0.468964 1 C px 8 0.258315 1 C py 16 -0.237819 2 N px 14 -0.197015 2 N pz Vector 12 Occ=0.000000D+00 E= 6.727200D-01 MO Center= 1.5D-01, -7.8D-02, -8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.941573 3 H s 19 0.879601 3 H s 5 -0.745856 1 C pz 18 -0.471171 2 N pz 2 0.314332 1 C s 6 0.286721 1 C s 15 -0.236530 2 N s 9 0.228065 1 C pz Vector 13 Occ=0.000000D+00 E= 7.394922D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.894738 1 C py 4 0.881182 1 C py 7 -0.568486 1 C px 3 0.559872 1 C px Vector 14 Occ=0.000000D+00 E= 7.412805D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.869354 1 C px 7 -0.868731 1 C px 4 -0.554597 1 C py 8 0.556161 1 C py 9 0.223517 1 C pz 20 0.173245 3 H s Vector 15 Occ=0.000000D+00 E= 9.852597D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393703 1 C s 2 -0.911373 1 C s 5 -0.762718 1 C pz 19 -0.556175 3 H s 18 -0.532825 2 N pz 15 -0.368821 2 N s 14 -0.239098 2 N pz 9 0.213107 1 C pz 16 -0.208291 2 N px 20 0.184336 3 H s Vector 16 Occ=0.000000D+00 E= 1.089216D+00 MO Center= 1.9D-02, 6.9D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.999190 2 N py 13 -0.880801 2 N py 16 0.634805 2 N px 12 -0.559590 2 N px 8 -0.412800 1 C py 7 -0.262263 1 C px Vector 17 Occ=0.000000D+00 E= 1.089989D+00 MO Center= -2.4D-02, 3.5D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.990001 2 N px 12 -0.868637 2 N px 17 -0.630050 2 N py 13 0.552836 2 N py 7 -0.375384 1 C px 8 0.242106 1 C py 2 -0.234942 1 C s 9 0.192646 1 C pz center of mass -------------- x = 0.23596548 y = -0.09777383 z = -0.14626758 moments of inertia (a.u.) ------------------ 38.987503879347 0.764254273064 -7.105873728641 0.764254273064 39.986077469347 3.790180786700 -7.105873728641 3.790180786700 1.827334652421 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.073824 -1.629896 -1.629896 3.185968 1 0 1 0 0.024712 0.672497 0.672497 -1.320281 1 0 0 1 -1.180657 1.128922 1.128922 -3.438501 2 2 0 0 -8.643811 -5.051134 -5.051134 1.458456 2 1 1 0 0.046363 0.370039 0.370039 -0.693716 2 1 0 1 -0.406435 -1.747828 -1.747828 3.089221 2 0 2 0 -8.576310 -4.456304 -4.456304 0.336298 2 0 1 1 0.225234 0.963903 0.963903 -1.702572 2 0 0 2 -6.859617 -15.378951 -15.378951 23.898285 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.491662 -0.236275 1.129140 0.002272 -0.001536 -0.004913 2 N 0.033944 0.013847 -1.037267 -0.005822 0.003988 0.015382 3 H -0.001610 0.000442 -2.952471 0.003550 -0.002452 -0.010469 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881641 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 285.6 Time prior to 1st pass: 285.7 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301639 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2144768 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8621625410 -1.17D+02 1.74D-02 9.79D-02 285.8 d= 0,ls=0.0,diis 2 -92.8822968335 -2.01D-02 3.15D-03 2.17D-03 285.8 d= 0,ls=0.0,diis 3 -92.8820700848 2.27D-04 2.22D-03 5.68D-03 285.8 d= 0,ls=0.0,diis 4 -92.8826622370 -5.92D-04 5.45D-04 2.05D-04 285.9 d= 0,ls=0.0,diis 5 -92.8826879383 -2.57D-05 4.88D-05 8.22D-07 285.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826881030 -1.65D-07 8.71D-06 4.39D-08 285.9 d= 0,ls=0.0,diis 7 -92.8826881090 -5.98D-09 2.43D-06 1.04D-09 286.0 Total DFT energy = -92.882688108972 One electron energy = -172.353707668590 Coulomb energy = 67.961927837417 Exchange-Corr. energy = -12.566377097648 Nuclear repulsion energy = 24.075468819849 Numeric. integr. density = 14.000001657121 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429082D+01 MO Center= 6.2D-02, -2.6D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984592 2 N s Vector 2 Occ=2.000000D+00 E=-1.017146D+01 MO Center= 1.4D-01, -5.7D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.513296D-01 MO Center= 8.2D-02, -3.4D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612994 2 N s 10 -0.212490 2 N s 11 0.208862 2 N s 5 -0.192709 1 C pz 2 0.155758 1 C s Vector 4 Occ=2.000000D+00 E=-6.664250D-01 MO Center= 4.3D-02, -1.8D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389919 2 N pz 18 0.284366 2 N pz 19 -0.263128 3 H s 15 -0.237424 2 N s 6 0.170972 1 C s Vector 5 Occ=2.000000D+00 E=-3.714956D-01 MO Center= 8.4D-02, -3.5D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.453681 2 N px 12 0.430975 2 N px 3 0.287319 1 C px 7 0.207884 1 C px Vector 6 Occ=2.000000D+00 E=-3.714956D-01 MO Center= 8.4D-02, -3.5D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.454442 2 N py 13 0.431697 2 N py 4 0.287801 1 C py 8 0.208232 1 C py Vector 7 Occ=2.000000D+00 E=-3.013062D-01 MO Center= 1.6D-01, -6.5D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845178 1 C s 5 0.353731 1 C pz 15 -0.340040 2 N s 9 0.173715 1 C pz 1 -0.168240 1 C s 18 -0.153202 2 N pz 14 -0.150626 2 N pz Vector 8 Occ=0.000000D+00 E= 3.708166D-02 MO Center= 1.2D-01, -4.9D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.700511 1 C py 17 -0.560564 2 N py 4 0.452942 1 C py 13 -0.329238 2 N py Vector 9 Occ=0.000000D+00 E= 3.708167D-02 MO Center= 1.2D-01, -4.9D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.699296 1 C px 16 -0.559596 2 N px 3 0.452158 1 C px 12 -0.328669 2 N px Vector 10 Occ=0.000000D+00 E= 9.103995D-02 MO Center= -9.4D-03, 3.8D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513102 3 H s 15 -1.083761 2 N s 18 0.648663 2 N pz 14 0.227842 2 N pz 19 0.180682 3 H s 5 -0.166765 1 C pz 6 -0.154593 1 C s Vector 11 Occ=0.000000D+00 E= 4.170783D-01 MO Center= 1.5D-01, -6.0D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290426 1 C s 15 -2.211696 2 N s 9 -2.185749 1 C pz 18 -1.379649 2 N pz 20 -0.522782 3 H s 14 -0.193052 2 N pz Vector 12 Occ=0.000000D+00 E= 6.643837D-01 MO Center= 4.5D-02, -1.9D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.952450 3 H s 19 0.893735 3 H s 5 -0.726608 1 C pz 18 -0.468935 2 N pz 2 0.323595 1 C s 6 0.279874 1 C s 15 -0.256242 2 N s 9 0.199492 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398766D-01 MO Center= 1.4D-01, -5.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.058822 1 C py 4 1.043523 1 C py Vector 14 Occ=0.000000D+00 E= 7.398766D-01 MO Center= 1.4D-01, -5.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.057026 1 C px 3 1.041755 1 C px Vector 15 Occ=0.000000D+00 E= 9.926062D-01 MO Center= 1.4D-01, -6.0D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.463511 1 C s 2 -0.980646 1 C s 5 -0.776390 1 C pz 18 -0.579578 2 N pz 19 -0.520677 3 H s 15 -0.359680 2 N s 9 0.205371 1 C pz 14 -0.199185 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088986D+00 MO Center= 6.3D-02, -2.6D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.183490 2 N py 13 -1.042016 2 N py 8 -0.491485 1 C py Vector 17 Occ=0.000000D+00 E= 1.088986D+00 MO Center= 6.3D-02, -2.6D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.181419 2 N px 12 -1.040193 2 N px 7 -0.490622 1 C px center of mass -------------- x = 0.17607509 y = -0.07308848 z = -0.15462674 moments of inertia (a.u.) ------------------ 39.958119250355 0.066821641745 -2.537640212801 0.066821641745 40.091703038582 1.051455999154 -2.537640212801 1.051455999154 0.188958080963 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.075160 -1.226064 -1.226064 2.376969 1 0 1 0 0.031155 0.508942 0.508942 -0.986728 1 0 0 1 -1.183174 1.184073 1.184073 -3.551321 2 2 0 0 -8.550983 -4.525150 -4.525150 0.499317 2 1 1 0 0.008914 0.108059 0.108059 -0.207205 2 1 0 1 -0.118266 -0.511006 -0.511006 0.903746 2 0 2 0 -8.533192 -4.309588 -4.309588 0.085985 2 0 1 1 0.049118 0.211574 0.211574 -0.374031 2 0 0 2 -6.927758 -15.769208 -15.769208 24.610658 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.258813 -0.107369 1.147202 -0.000583 0.000242 -0.009191 2 N 0.117964 -0.049014 -1.068874 0.000484 -0.000201 0.007637 3 H -0.001659 0.000583 -2.952420 0.000100 -0.000041 0.001554 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882688 string: sum0,sum0_old= 0.13976594522188909 0.16133557342806784 1 T 0.10000000000000002 4 @zts 9 0.912256 4.346976 -92.9075708 -92.7871780 -92.8826881 -92.7843138 -92.8487513 string: Path Energy # 9 string: 1 -92.907570800374060 string: 2 -92.904638566359864 string: 3 -92.896919563079550 string: 4 -92.884948599993464 string: 5 -92.869369789263843 string: 6 -92.850417136581271 string: 7 -92.828853126837856 string: 8 -92.807452922563726 string: 9 -92.791360757710876 string: 10 -92.784313752837420 string: 11 -92.787177964838577 string: 12 -92.798214647523679 string: 13 -92.814301359304864 string: 14 -92.831892148521760 string: 15 -92.847789426960418 string: 16 -92.859981882202433 string: 17 -92.869012535089638 string: 18 -92.876482232386991 string: 19 -92.881641092607154 string: 20 -92.882688108971593 string: iteration # 10 string: = 4.2678879801579708E-002 string: = 1.7725432357231590 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 286.2 Time prior to 1st pass: 286.2 #quartets = 3.069D+03 #integrals = 1.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301639 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608617 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075793043 -1.17D+02 6.87D-05 1.89D-06 286.4 d= 0,ls=0.0,diis 2 -92.9075794688 -1.64D-07 3.31D-05 4.47D-07 286.4 d= 0,ls=0.0,diis 3 -92.9075794400 2.88D-08 2.10D-05 7.56D-07 286.4 d= 0,ls=0.0,diis 4 -92.9075795189 -7.89D-08 4.54D-06 2.50D-08 286.5 d= 0,ls=0.0,diis 5 -92.9075795216 -2.68D-09 3.47D-07 3.64D-11 286.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075795216 -5.31D-12 7.74D-08 6.06D-12 286.6 d= 0,ls=0.0,diis 7 -92.9075795216 -7.96D-13 8.21D-09 8.99D-15 286.6 Total DFT energy = -92.907579521613 One electron energy = -172.059896505557 Coulomb energy = 67.838671112831 Exchange-Corr. energy = -12.565295650741 Nuclear repulsion energy = 23.878941521853 Numeric. integr. density = 14.000000187216 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427781D+01 MO Center= -1.8D-07, 7.6D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985341 2 N s Vector 2 Occ=2.000000D+00 E=-1.017802D+01 MO Center= 1.9D-07, -8.5D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.451233D-01 MO Center= -3.9D-08, 3.8D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608563 2 N s 5 0.211723 1 C pz 14 -0.197438 2 N pz 10 -0.195214 2 N s 11 0.187764 2 N s 2 0.173190 1 C s 18 -0.162547 2 N pz 1 -0.156083 1 C s Vector 4 Occ=2.000000D+00 E=-6.032183D-01 MO Center= 9.8D-08, -4.7D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398184 1 C s 5 -0.307818 1 C pz 19 0.288586 3 H s 9 -0.184404 1 C pz 15 -0.176361 2 N s 20 0.150071 3 H s Vector 5 Occ=2.000000D+00 E=-3.660789D-01 MO Center= -1.6D-06, 8.0D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565697 2 N s 14 0.416676 2 N pz 18 0.359080 2 N pz 5 -0.239128 1 C pz 20 0.154656 3 H s Vector 6 Occ=2.000000D+00 E=-3.643257D-01 MO Center= 2.7D-07, 3.1D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.281413 2 N py 4 0.271132 1 C py 12 0.252757 2 N px 17 0.248432 2 N py 8 0.244860 1 C py 3 0.243522 1 C px 16 0.223134 2 N px 7 0.219925 1 C px Vector 7 Occ=2.000000D+00 E=-3.643257D-01 MO Center= 1.1D-06, -1.0D-06, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.281413 2 N px 3 0.271132 1 C px 13 -0.252757 2 N py 16 0.248432 2 N px 7 0.244860 1 C px 4 -0.243522 1 C py 17 -0.223134 2 N py 8 -0.219925 1 C py Vector 8 Occ=0.000000D+00 E= 3.055654D-02 MO Center= 3.8D-07, -3.7D-07, -1.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.480162 1 C py 7 0.474799 1 C px 17 0.456545 2 N py 16 -0.451446 2 N px 13 0.286319 2 N py 12 -0.283121 2 N px 4 -0.273173 1 C py 3 0.270122 1 C px Vector 9 Occ=0.000000D+00 E= 3.055654D-02 MO Center= 8.9D-08, 4.7D-08, -1.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.480162 1 C px 8 0.474799 1 C py 16 -0.456545 2 N px 17 -0.451446 2 N py 12 -0.286319 2 N px 13 -0.283121 2 N py 3 0.273173 1 C px 4 0.270122 1 C py Vector 10 Occ=0.000000D+00 E= 1.019614D-01 MO Center= -3.2D-07, 3.2D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692808 1 C s 20 -1.700953 3 H s 9 -0.525078 1 C pz 18 0.259121 2 N pz 5 -0.234334 1 C pz 15 -0.234436 2 N s 19 -0.176876 3 H s 14 0.175613 2 N pz Vector 11 Occ=0.000000D+00 E= 3.657456D-01 MO Center= -1.9D-07, -2.0D-10, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.923115 1 C pz 15 -2.856388 2 N s 20 1.993800 3 H s 6 1.429339 1 C s 18 1.230224 2 N pz 19 -0.341358 3 H s 2 -0.177361 1 C s 5 0.165550 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942388D-01 MO Center= 2.1D-07, -3.5D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069430 1 C py 4 1.050532 1 C py Vector 13 Occ=0.000000D+00 E= 6.942388D-01 MO Center= 5.5D-07, -8.3D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069430 1 C px 3 1.050532 1 C px Vector 14 Occ=0.000000D+00 E= 8.520624D-01 MO Center= 4.7D-07, -2.8D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.410448 1 C pz 15 -1.065183 2 N s 20 0.995936 3 H s 5 -0.899673 1 C pz 19 0.619757 3 H s 6 -0.309941 1 C s 14 -0.185621 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006114D+00 MO Center= 1.1D-07, 5.9D-08, 6.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.537929 2 N pz 6 1.347301 1 C s 15 -1.341528 2 N s 19 0.889165 3 H s 9 0.822981 1 C pz 5 0.593741 1 C pz 20 -0.527399 3 H s 14 -0.470674 2 N pz 2 0.219959 1 C s 11 -0.170317 2 N s Vector 16 Occ=0.000000D+00 E= 1.136817D+00 MO Center= -5.1D-07, 4.5D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.896087 2 N py 16 -0.788999 2 N px 13 -0.783211 2 N py 12 0.689612 2 N px 8 -0.347100 1 C py 7 0.305619 1 C px Vector 17 Occ=0.000000D+00 E= 1.136817D+00 MO Center= -4.0D-07, -1.1D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.896087 2 N px 17 0.788999 2 N py 12 -0.783211 2 N px 13 -0.689612 2 N py 7 -0.347100 1 C px 8 -0.305619 1 C py center of mass -------------- x = -0.00000002 y = 0.00000000 z = 0.11150555 moments of inertia (a.u.) ------------------ 40.693836604829 0.000000000001 0.000009870917 0.000000000001 40.693836604832 -0.000004268380 0.000009870917 -0.000004268380 0.000000000004 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070854 -0.554671 -0.554671 0.038488 2 2 0 0 -8.436273 -4.218136 -4.218136 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000003 0.000003 -0.000005 2 0 2 0 -8.436273 -4.218136 -4.218136 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000002 2 0 0 2 -7.443033 -16.142512 -16.142512 24.841991 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.946382 0.000000 -0.000000 0.010506 2 N -0.000000 0.000000 1.238712 -0.000000 0.000000 -0.011235 3 H -0.000000 0.000000 -2.954202 -0.000000 0.000000 0.000729 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907580 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 286.8 Time prior to 1st pass: 286.8 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301639 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608617 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9045894850 -1.17D+02 1.69D-03 1.18D-03 287.1 d= 0,ls=0.0,diis 2 -92.9047819973 -1.93D-04 4.01D-04 3.28D-05 287.1 d= 0,ls=0.0,diis 3 -92.9047756203 6.38D-06 2.66D-04 1.02D-04 287.2 d= 0,ls=0.0,diis 4 -92.9047857977 -1.02D-05 6.04D-05 6.49D-06 287.2 d= 0,ls=0.0,diis 5 -92.9047865302 -7.32D-07 8.14D-06 3.95D-08 287.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.9047865359 -5.71D-09 9.95D-07 5.70D-10 287.3 d= 0,ls=0.0,diis 7 -92.9047865360 -1.04D-10 1.35D-07 2.44D-12 287.3 Total DFT energy = -92.904786536033 One electron energy = -172.249018164072 Coulomb energy = 67.935513927369 Exchange-Corr. energy = -12.571522752725 Nuclear repulsion energy = 23.980240453395 Numeric. integr. density = 14.000000353716 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427714D+01 MO Center= -8.7D-02, 4.5D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985210 2 N s Vector 2 Occ=2.000000D+00 E=-1.017652D+01 MO Center= 7.9D-02, -3.3D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984568 1 C s Vector 3 Occ=2.000000D+00 E=-9.471572D-01 MO Center= -2.4D-02, 1.6D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596577 2 N s 5 0.208747 1 C pz 14 -0.195909 2 N pz 10 -0.194930 2 N s 11 0.188986 2 N s 2 0.174039 1 C s 1 -0.156647 1 C s 18 -0.155439 2 N pz 6 0.152273 1 C s Vector 4 Occ=2.000000D+00 E=-6.033611D-01 MO Center= 4.1D-02, -1.7D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398658 1 C s 5 -0.309850 1 C pz 19 0.290010 3 H s 15 -0.187561 2 N s 9 -0.178214 1 C pz 20 0.152119 3 H s Vector 5 Occ=2.000000D+00 E=-3.705068D-01 MO Center= -1.5D-01, 7.2D-02, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.427638 2 N s 12 -0.273752 2 N px 14 0.249036 2 N pz 16 -0.240745 2 N px 3 -0.212498 1 C px 18 0.211168 2 N pz 7 -0.202993 1 C px 5 -0.182578 1 C pz Vector 6 Occ=2.000000D+00 E=-3.655250D-01 MO Center= -8.1D-03, 8.3D-03, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.345638 2 N py 4 0.332408 1 C py 17 0.304705 2 N py 8 0.298931 1 C py 12 0.155147 2 N px Vector 7 Occ=2.000000D+00 E=-3.609197D-01 MO Center= 7.1D-02, -2.6D-02, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.375139 2 N s 14 0.338217 2 N pz 18 0.292077 2 N pz 3 0.256022 1 C px 7 0.218829 1 C px 12 0.205177 2 N px 16 0.179875 2 N px 5 -0.153316 1 C pz Vector 8 Occ=0.000000D+00 E= 1.736707D-02 MO Center= 1.1D-01, -4.7D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.538358 1 C px 16 -0.535899 2 N px 6 0.531492 1 C s 20 -0.514705 3 H s 12 -0.351557 2 N px 3 0.322741 1 C px 8 -0.242166 1 C py 17 0.240452 2 N py 9 -0.179058 1 C pz 13 0.157823 2 N py Vector 9 Occ=0.000000D+00 E= 3.194043D-02 MO Center= 7.4D-03, 1.0D-03, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.618947 1 C py 17 -0.587367 2 N py 13 -0.367006 2 N py 4 0.350293 1 C py 7 0.277827 1 C px 16 -0.263652 2 N px 12 -0.164739 2 N px 3 0.157237 1 C px Vector 10 Occ=0.000000D+00 E= 1.205267D-01 MO Center= -6.5D-02, 3.0D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.670167 3 H s 6 1.638151 1 C s 9 -0.510650 1 C pz 7 -0.335129 1 C px 18 0.294146 2 N pz 15 -0.269016 2 N s 5 -0.238939 1 C pz 16 0.207809 2 N px 14 0.173738 2 N pz Vector 11 Occ=0.000000D+00 E= 3.624150D-01 MO Center= -5.5D-02, 2.7D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.856913 1 C pz 15 -2.832761 2 N s 20 1.891376 3 H s 6 1.457783 1 C s 18 1.185931 2 N pz 19 -0.314827 3 H s 7 -0.274358 1 C px 16 -0.228965 2 N px 2 -0.169767 1 C s 5 0.155512 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942339D-01 MO Center= 8.8D-02, -3.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.975358 1 C py 4 0.958707 1 C py 7 -0.437809 1 C px 3 0.430334 1 C px Vector 13 Occ=0.000000D+00 E= 6.981924D-01 MO Center= 2.2D-01, -9.6D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.957391 1 C px 7 -0.956653 1 C px 4 -0.429695 1 C py 8 0.428753 1 C py 9 -0.230579 1 C pz 20 -0.230595 3 H s 15 0.156121 2 N s Vector 14 Occ=0.000000D+00 E= 8.401457D-01 MO Center= 2.0D-01, -8.7D-02, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.305265 1 C pz 15 -1.015211 2 N s 20 0.885541 3 H s 5 -0.832052 1 C pz 19 0.690593 3 H s 6 -0.333216 1 C s 14 -0.205147 2 N pz Vector 15 Occ=0.000000D+00 E= 9.950032D-01 MO Center= -3.5D-02, 2.0D-02, 3.9D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.501605 2 N pz 6 1.312874 1 C s 15 -1.234694 2 N s 19 0.840727 3 H s 5 0.676488 1 C pz 20 -0.633217 3 H s 9 0.566272 1 C pz 14 -0.435584 2 N pz 2 0.277247 1 C s Vector 16 Occ=0.000000D+00 E= 1.137021D+00 MO Center= -9.0D-02, 4.7D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.090859 2 N py 13 -0.952033 2 N py 16 0.489655 2 N px 12 -0.427340 2 N px 8 -0.425081 1 C py 7 -0.190807 1 C px Vector 17 Occ=0.000000D+00 E= 1.141297D+00 MO Center= -2.2D-01, 1.0D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.055563 2 N px 12 -0.922499 2 N px 17 -0.474273 2 N py 13 0.414685 2 N py 6 -0.403742 1 C s 7 -0.368972 1 C px 9 -0.351850 1 C pz 2 0.265994 1 C s 14 0.210328 2 N pz 15 0.197057 2 N s center of mass -------------- x = -0.01935764 y = 0.01723383 z = 0.07673238 moments of inertia (a.u.) ------------------ 39.618959185505 0.300951066613 4.438625961690 0.300951066613 40.120001407022 -2.105374445803 4.438625961690 -2.105374445803 0.783271759591 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.029636 0.145445 0.145445 -0.261253 1 0 1 0 -0.016329 -0.124458 -0.124458 0.232587 1 0 0 1 -1.057179 -0.313087 -0.313087 -0.431006 2 2 0 0 -8.441049 -4.383573 -4.383573 0.326097 2 1 1 0 0.006979 0.080969 0.080969 -0.154959 2 1 0 1 0.183840 1.211347 1.211347 -2.238854 2 0 2 0 -8.430745 -4.252651 -4.252651 0.074557 2 0 1 1 -0.088356 -0.579420 -0.579420 1.070484 2 0 0 2 -7.391118 -15.768298 -15.768298 24.145478 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.149604 -0.061586 -0.963410 0.014752 -0.006570 0.017974 2 N -0.165533 0.086024 1.186221 -0.005460 0.002380 -0.024606 3 H -0.000149 -0.000064 -2.954096 -0.009292 0.004190 0.006631 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904787 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 287.5 Time prior to 1st pass: 287.5 #quartets = 3.069D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301609 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608455 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8965474010 -1.17D+02 3.76D-03 5.36D-03 287.9 d= 0,ls=0.0,diis 2 -92.8973988071 -8.51D-04 1.08D-03 3.08D-04 287.9 d= 0,ls=0.0,diis 3 -92.8973783740 2.04D-05 7.09D-04 5.47D-04 287.9 d= 0,ls=0.0,diis 4 -92.8974232987 -4.49D-05 2.39D-04 1.22D-04 288.0 d= 0,ls=0.0,diis 5 -92.8974369547 -1.37D-05 1.80D-05 1.19D-07 288.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8974369766 -2.19D-08 2.75D-06 3.91D-09 288.1 d= 0,ls=0.0,diis 7 -92.8974369773 -7.24D-10 6.29D-07 5.41D-11 288.1 Total DFT energy = -92.897436977307 One electron energy = -172.364830847872 Coulomb energy = 67.993912052343 Exchange-Corr. energy = -12.572559446656 Nuclear repulsion energy = 24.046041264879 Numeric. integr. density = 14.000000053393 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427757D+01 MO Center= -1.6D-01, 8.4D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984964 2 N s Vector 2 Occ=2.000000D+00 E=-1.017559D+01 MO Center= 1.6D-01, -6.6D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984563 1 C s Vector 3 Occ=2.000000D+00 E=-9.497368D-01 MO Center= -4.0D-02, 2.6D-02, 1.2D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.571315 2 N s 5 0.198385 1 C pz 10 -0.194097 2 N s 11 0.191367 2 N s 14 -0.189750 2 N pz 2 0.175627 1 C s 1 -0.157037 1 C s 6 0.157088 1 C s Vector 4 Occ=2.000000D+00 E=-5.988916D-01 MO Center= 8.0D-02, -3.3D-02, -1.1D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.403624 1 C s 5 -0.311392 1 C pz 19 0.289845 3 H s 15 -0.220031 2 N s 9 -0.167576 1 C pz 20 0.157987 3 H s Vector 5 Occ=2.000000D+00 E=-3.759145D-01 MO Center= -1.7D-01, 8.4D-02, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.430951 2 N s 12 -0.302734 2 N px 16 -0.264652 2 N px 7 -0.202669 1 C px 3 -0.201176 1 C px 6 -0.190407 1 C s 5 -0.186563 1 C pz 14 0.185258 2 N pz 18 0.153737 2 N pz Vector 6 Occ=2.000000D+00 E=-3.667713D-01 MO Center= -1.1D-02, 1.3D-02, 5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.347026 2 N py 4 0.331003 1 C py 17 0.306618 2 N py 8 0.296319 1 C py 12 0.155884 2 N px Vector 7 Occ=2.000000D+00 E=-3.568443D-01 MO Center= 3.2D-02, -4.3D-03, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.384065 2 N pz 15 0.382107 2 N s 18 0.327401 2 N pz 3 0.264786 1 C px 7 0.214929 1 C px Vector 8 Occ=0.000000D+00 E=-7.877977D-03 MO Center= 1.5D-01, -6.0D-02, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683128 1 C s 20 -0.633060 3 H s 16 -0.480052 2 N px 7 0.442819 1 C px 12 -0.340978 2 N px 3 0.294920 1 C px 17 0.215165 2 N py 9 -0.204361 1 C pz 8 -0.199950 1 C py 19 -0.154296 3 H s Vector 9 Occ=0.000000D+00 E= 3.272351D-02 MO Center= 2.2D-02, -2.2D-03, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.621284 1 C py 17 -0.586775 2 N py 13 -0.366053 2 N py 4 0.351260 1 C py 7 0.279081 1 C px 16 -0.263580 2 N px 12 -0.164431 2 N px 3 0.157786 1 C px Vector 10 Occ=0.000000D+00 E= 1.479807D-01 MO Center= -4.9D-02, 2.3D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.714302 3 H s 6 1.596014 1 C s 9 -0.550690 1 C pz 7 -0.503542 1 C px 18 0.350035 2 N pz 15 -0.305292 2 N s 5 -0.263107 1 C pz 16 0.260036 2 N px 8 0.223403 1 C py 3 -0.172457 1 C px Vector 11 Occ=0.000000D+00 E= 3.558522D-01 MO Center= -2.4D-02, 1.6D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.738929 2 N s 9 2.645410 1 C pz 20 1.566451 3 H s 6 1.552538 1 C s 18 1.082408 2 N pz 7 -0.533263 1 C px 16 -0.413271 2 N px 8 0.252938 1 C py 19 -0.243133 3 H s 17 0.191123 2 N py Vector 12 Occ=0.000000D+00 E= 6.946830D-01 MO Center= 1.8D-01, -7.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.974394 1 C py 4 0.958503 1 C py 7 -0.437697 1 C px 3 0.430559 1 C px Vector 13 Occ=0.000000D+00 E= 7.093795D-01 MO Center= 4.0D-01, -1.7D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.953440 1 C px 7 -0.910162 1 C px 9 -0.513741 1 C pz 20 -0.431506 3 H s 4 -0.427934 1 C py 8 0.406242 1 C py 15 0.329149 2 N s 6 -0.239566 1 C s 18 -0.209737 2 N pz 16 0.171246 2 N px Vector 14 Occ=0.000000D+00 E= 8.183230D-01 MO Center= 2.8D-01, -1.2D-01, -6.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.910763 1 C pz 19 0.811135 3 H s 15 -0.747981 2 N s 5 -0.708543 1 C pz 20 0.561556 3 H s 6 -0.423303 1 C s 14 -0.236589 2 N pz 12 -0.185498 2 N px Vector 15 Occ=0.000000D+00 E= 9.701094D-01 MO Center= -9.0D-02, 4.7D-02, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.362729 2 N pz 6 1.267746 1 C s 15 -1.027860 2 N s 20 -0.844016 3 H s 5 0.811680 1 C pz 19 0.781741 3 H s 14 -0.337582 2 N pz 2 0.329433 1 C s 16 -0.259072 2 N px 7 -0.186147 1 C px Vector 16 Occ=0.000000D+00 E= 1.136171D+00 MO Center= -1.7D-01, 8.6D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.091970 2 N py 13 -0.951709 2 N py 16 0.490514 2 N px 8 -0.427981 1 C py 12 -0.427509 2 N px 7 -0.192249 1 C px Vector 17 Occ=0.000000D+00 E= 1.148180D+00 MO Center= -3.2D-01, 1.5D-01, 5.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.999163 2 N px 12 -0.888283 2 N px 6 -0.577439 1 C s 9 -0.514368 1 C pz 17 -0.449891 2 N py 13 0.400650 2 N py 2 0.389471 1 C s 14 0.322232 2 N pz 7 -0.266710 1 C px 5 0.263591 1 C pz center of mass -------------- x = -0.02702990 y = 0.02697376 z = 0.01959994 moments of inertia (a.u.) ------------------ 37.359602538204 1.129210363484 8.252264602883 1.129210363484 39.253437638571 -3.893439406691 8.252264602883 -3.893439406691 2.947751043596 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053556 0.209165 0.209165 -0.364773 1 0 1 0 -0.029245 -0.196635 -0.196635 0.364025 1 0 0 1 -1.024484 0.088897 0.088897 -1.202277 2 2 0 0 -8.492252 -4.856184 -4.856184 1.220116 2 1 1 0 0.027541 0.300959 0.300959 -0.574376 2 1 0 1 0.347967 2.240074 2.240074 -4.132181 2 0 2 0 -8.450261 -4.361764 -4.361764 0.273266 2 0 1 1 -0.165623 -1.059641 -1.059641 1.953659 2 0 0 2 -7.295667 -15.021755 -15.021755 22.747844 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.301488 -0.125646 -0.977622 0.022255 -0.009838 0.031306 2 N -0.310471 0.159707 1.088170 -0.005494 0.002266 -0.039741 3 H -0.000401 -0.000045 -2.953739 -0.016761 0.007572 0.008435 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897437 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 288.3 Time prior to 1st pass: 288.3 #quartets = 3.070D+03 #integrals = 2.278D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301609 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608455 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8830259405 -1.17D+02 5.95D-03 1.30D-02 288.9 d= 0,ls=0.0,diis 2 -92.8850632339 -2.04D-03 1.72D-03 9.55D-04 289.0 d= 0,ls=0.0,diis 3 -92.8850765958 -1.34D-05 1.06D-03 9.64D-04 289.0 d= 0,ls=0.0,diis 4 -92.8851321917 -5.56D-05 4.46D-04 4.42D-04 289.1 d= 0,ls=0.0,diis 5 -92.8851811547 -4.90D-05 3.27D-05 3.69D-07 289.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8851812252 -7.05D-08 4.88D-06 8.83D-09 289.1 d= 0,ls=0.0,diis 7 -92.8851812271 -1.94D-09 1.11D-06 1.71D-10 289.2 Total DFT energy = -92.885181227147 One electron energy = -172.740040192561 Coulomb energy = 68.186674795774 Exchange-Corr. energy = -12.578417724485 Nuclear repulsion energy = 24.246601894125 Numeric. integr. density = 13.999999599117 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427640D+01 MO Center= -2.2D-01, 1.1D-01, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984813 2 N s Vector 2 Occ=2.000000D+00 E=-1.017317D+01 MO Center= 2.4D-01, -1.0D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984567 1 C s Vector 3 Occ=2.000000D+00 E=-9.577528D-01 MO Center= -3.9D-02, 2.9D-02, 6.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546436 2 N s 10 -0.193499 2 N s 11 0.193376 2 N s 5 0.185043 1 C pz 14 -0.181397 2 N pz 2 0.177744 1 C s 1 -0.158288 1 C s 6 0.156144 1 C s Vector 4 Occ=2.000000D+00 E=-5.872945D-01 MO Center= 1.2D-01, -4.9D-02, -1.1D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.411127 1 C s 5 -0.312805 1 C pz 19 0.286516 3 H s 15 -0.261683 2 N s 20 0.165817 3 H s 9 -0.161034 1 C pz Vector 5 Occ=2.000000D+00 E=-3.817323D-01 MO Center= -1.5D-01, 7.8D-02, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.416692 2 N s 12 -0.321804 2 N px 16 -0.280917 2 N px 6 -0.229123 1 C s 7 -0.204813 1 C px 3 -0.196394 1 C px 5 -0.182697 1 C pz Vector 6 Occ=2.000000D+00 E=-3.706394D-01 MO Center= -1.7D-03, 1.2D-02, 2.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.349899 2 N py 4 0.330025 1 C py 17 0.309005 2 N py 8 0.290750 1 C py 12 0.156324 2 N px Vector 7 Occ=2.000000D+00 E=-3.533795D-01 MO Center= -1.5D-03, 1.5D-02, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.416611 2 N pz 15 0.399461 2 N s 18 0.351108 2 N pz 3 0.270018 1 C px 7 0.204524 1 C px Vector 8 Occ=0.000000D+00 E=-3.032438D-02 MO Center= 1.6D-01, -6.3D-02, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.727128 1 C s 20 -0.646271 3 H s 16 -0.439443 2 N px 7 0.365786 1 C px 12 -0.330577 2 N px 3 0.271113 1 C px 17 0.195230 2 N py 19 -0.183863 3 H s 9 -0.177751 1 C pz 8 -0.164689 1 C py Vector 9 Occ=0.000000D+00 E= 3.742673D-02 MO Center= 5.3D-02, -1.3D-02, -9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631021 1 C py 17 -0.590683 2 N py 13 -0.364774 2 N py 4 0.352067 1 C py 7 0.281921 1 C px 16 -0.263899 2 N px 12 -0.162970 2 N px 3 0.157293 1 C px Vector 10 Occ=0.000000D+00 E= 1.682960D-01 MO Center= -1.8D-02, 9.0D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.795303 3 H s 6 -1.508092 1 C s 9 0.679278 1 C pz 7 0.597825 1 C px 18 -0.378805 2 N pz 5 0.299238 1 C pz 16 -0.279570 2 N px 15 0.268866 2 N s 8 -0.262248 1 C py 3 0.190486 1 C px Vector 11 Occ=0.000000D+00 E= 3.490406D-01 MO Center= 1.2D-01, -4.7D-02, -4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.675447 2 N s 9 -2.349183 1 C pz 6 -1.783815 1 C s 20 -1.054680 3 H s 18 -0.962625 2 N pz 7 0.792075 1 C px 16 0.536960 2 N px 8 -0.370618 1 C py 17 -0.246758 2 N py Vector 12 Occ=0.000000D+00 E= 6.947507D-01 MO Center= 2.7D-01, -1.1D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.972742 1 C py 4 0.958964 1 C py 7 -0.434590 1 C px 3 0.428434 1 C px Vector 13 Occ=0.000000D+00 E= 7.218875D-01 MO Center= 5.3D-01, -2.3D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.930917 1 C px 7 -0.869498 1 C px 9 -0.841404 1 C pz 20 -0.551804 3 H s 15 0.459909 2 N s 4 -0.414538 1 C py 8 0.382467 1 C py 6 -0.260587 1 C s 16 0.232154 2 N px 18 -0.232204 2 N pz Vector 14 Occ=0.000000D+00 E= 8.171524D-01 MO Center= 2.3D-01, -1.0D-01, -8.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.276627 1 C pz 19 0.936502 3 H s 6 -0.653752 1 C s 5 -0.566576 1 C pz 18 -0.265842 2 N pz 14 -0.242131 2 N pz 15 -0.238654 2 N s 3 0.209346 1 C px 12 -0.204877 2 N px Vector 15 Occ=0.000000D+00 E= 9.423930D-01 MO Center= -1.0D-01, 5.5D-02, -2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348192 1 C s 18 1.224812 2 N pz 20 -1.017826 3 H s 15 -0.923922 2 N s 5 0.896717 1 C pz 19 0.717000 3 H s 16 -0.431084 2 N px 2 0.296779 1 C s 14 -0.252600 2 N pz 7 -0.229692 1 C px Vector 16 Occ=0.000000D+00 E= 1.136191D+00 MO Center= -2.2D-01, 1.1D-01, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.098033 2 N py 13 -0.952403 2 N py 16 0.490567 2 N px 8 -0.438784 1 C py 12 -0.425504 2 N px 7 -0.196035 1 C px Vector 17 Occ=0.000000D+00 E= 1.159857D+00 MO Center= -3.5D-01, 1.7D-01, 4.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.982385 2 N px 12 0.899320 2 N px 9 0.607785 1 C pz 6 0.495385 1 C s 17 0.439649 2 N py 13 -0.403958 2 N py 2 -0.373579 1 C s 5 -0.344363 1 C pz 14 -0.304360 2 N pz 15 -0.220156 2 N s center of mass -------------- x = -0.00682222 y = 0.02339702 z = -0.05424295 moments of inertia (a.u.) ------------------ 33.785687292621 2.280475534326 10.881243515989 2.280475534326 37.661316407354 -5.094680913836 10.881243515989 -5.094680913836 5.985942703333 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.064766 0.078330 0.078330 -0.091894 1 0 1 0 -0.035906 -0.175793 -0.175793 0.315681 1 0 0 1 -0.978069 0.610525 0.610525 -2.199119 2 2 0 0 -8.571935 -5.518849 -5.518849 2.465764 2 1 1 0 0.063887 0.603074 0.603074 -1.142261 2 1 0 1 0.503737 2.968812 2.968812 -5.433888 2 0 2 0 -8.470953 -4.502928 -4.502928 0.534903 2 0 1 1 -0.236275 -1.383060 -1.383060 2.529844 2 0 0 2 -7.168758 -13.949614 -13.949614 20.730470 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.463341 -0.193243 -0.978212 0.015138 -0.006201 0.078825 2 N -0.410166 0.210729 0.946206 0.010159 -0.005112 -0.080429 3 H -0.000778 0.000034 -2.953292 -0.025296 0.011313 0.001604 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885181 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 289.4 Time prior to 1st pass: 289.4 #quartets = 3.076D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301609 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608455 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8642673733 -1.17D+02 8.56D-03 2.54D-02 289.8 d= 0,ls=0.0,diis 2 -92.8680714694 -3.80D-03 2.62D-03 2.36D-03 289.8 d= 0,ls=0.0,diis 3 -92.8681613868 -8.99D-05 1.52D-03 1.81D-03 289.9 d= 0,ls=0.0,diis 4 -92.8682468888 -8.55D-05 6.87D-04 1.02D-03 289.9 d= 0,ls=0.0,diis 5 -92.8683601481 -1.13D-04 5.57D-05 1.09D-06 290.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8683603517 -2.04D-07 7.66D-06 1.77D-08 290.0 d= 0,ls=0.0,diis 7 -92.8683603562 -4.51D-09 1.32D-06 2.55D-10 290.0 Total DFT energy = -92.868360356201 One electron energy = -173.072929494669 Coulomb energy = 68.354917502944 Exchange-Corr. energy = -12.580340047614 Nuclear repulsion energy = 24.429991683138 Numeric. integr. density = 13.999999386017 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427628D+01 MO Center= -2.7D-01, 1.4D-01, 4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984777 2 N s Vector 2 Occ=2.000000D+00 E=-1.017148D+01 MO Center= 3.2D-01, -1.3D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.678142D-01 MO Center= -3.9D-02, 3.2D-02, 7.9D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528166 2 N s 11 0.194342 2 N s 10 -0.193061 2 N s 2 0.179235 1 C s 14 -0.168740 2 N pz 5 0.166583 1 C pz 1 -0.159218 1 C s 6 0.152091 1 C s Vector 4 Occ=2.000000D+00 E=-5.716744D-01 MO Center= 1.5D-01, -6.1D-02, -1.0D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.417362 1 C s 5 -0.313025 1 C pz 15 -0.308984 2 N s 19 0.280089 3 H s 20 0.174496 3 H s 9 -0.159507 1 C pz Vector 5 Occ=2.000000D+00 E=-3.874731D-01 MO Center= -1.4D-01, 7.9D-02, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.420602 2 N s 12 -0.327202 2 N px 16 -0.287018 2 N px 6 -0.271073 1 C s 7 -0.193563 1 C px 5 -0.183619 1 C pz 3 -0.177042 1 C px Vector 6 Occ=2.000000D+00 E=-3.752168D-01 MO Center= 1.9D-03, 1.4D-02, -8.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.353165 2 N py 4 0.328170 1 C py 17 0.312466 2 N py 8 0.283595 1 C py 12 0.157564 2 N px Vector 7 Occ=2.000000D+00 E=-3.499281D-01 MO Center= -1.4D-02, 2.5D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.424868 2 N pz 15 0.388148 2 N s 18 0.359856 2 N pz 3 0.285279 1 C px 7 0.199799 1 C px Vector 8 Occ=0.000000D+00 E=-4.927461D-02 MO Center= 1.5D-01, -5.6D-02, -4.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.726434 1 C s 20 -0.637077 3 H s 16 -0.401281 2 N px 12 -0.312201 2 N px 7 0.303709 1 C px 3 0.248322 1 C px 18 -0.219970 2 N pz 19 -0.204392 3 H s 17 0.176883 2 N py 14 -0.152249 2 N pz Vector 9 Occ=0.000000D+00 E= 4.229214D-02 MO Center= 8.3D-02, -2.3D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.640456 1 C py 17 -0.593130 2 N py 13 -0.362941 2 N py 4 0.353572 1 C py 7 0.285738 1 C px 16 -0.264623 2 N px 12 -0.161925 2 N px 3 0.157745 1 C px Vector 10 Occ=0.000000D+00 E= 1.732791D-01 MO Center= 4.1D-03, 4.0D-04, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.806734 3 H s 6 -1.320548 1 C s 9 0.851418 1 C pz 7 0.602124 1 C px 18 -0.383450 2 N pz 5 0.334569 1 C pz 16 -0.288281 2 N px 8 -0.260322 1 C py 3 0.195164 1 C px 15 0.154024 2 N s Vector 11 Occ=0.000000D+00 E= 3.453699D-01 MO Center= 3.1D-01, -1.3D-01, -5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.636335 2 N s 6 -2.075339 1 C s 9 -1.982234 1 C pz 7 1.079518 1 C px 18 -0.856688 2 N pz 16 0.620547 2 N px 8 -0.500978 1 C py 20 -0.468455 3 H s 17 -0.285220 2 N py Vector 12 Occ=0.000000D+00 E= 6.948084D-01 MO Center= 3.5D-01, -1.5D-01, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.969971 1 C py 4 0.958525 1 C py 7 -0.432748 1 C px 3 0.427642 1 C px Vector 13 Occ=0.000000D+00 E= 7.299993D-01 MO Center= 6.1D-01, -2.6D-01, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.974154 1 C pz 3 -0.883953 1 C px 7 0.857193 1 C px 20 0.551435 3 H s 4 0.391241 1 C py 15 -0.390786 2 N s 8 -0.372920 1 C py 5 -0.320585 1 C pz 16 -0.254628 2 N px 6 0.172628 1 C s Vector 14 Occ=0.000000D+00 E= 8.416165D-01 MO Center= 1.2D-01, -5.0D-02, -9.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.035758 3 H s 6 -0.873793 1 C s 9 0.675610 1 C pz 18 -0.406773 2 N pz 5 -0.403316 1 C pz 3 0.321893 1 C px 16 0.282336 2 N px 15 0.262352 2 N s 20 -0.259918 3 H s 14 -0.219505 2 N pz Vector 15 Occ=0.000000D+00 E= 9.149676D-01 MO Center= -8.6D-02, 5.0D-02, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.473681 1 C s 20 -1.099130 3 H s 18 1.086133 2 N pz 5 0.940751 1 C pz 15 -0.909621 2 N s 19 0.639384 3 H s 16 -0.590186 2 N px 9 -0.443742 1 C pz 17 0.273915 2 N py 7 -0.258777 1 C px Vector 16 Occ=0.000000D+00 E= 1.135469D+00 MO Center= -2.7D-01, 1.4D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.103678 2 N py 13 -0.952238 2 N py 16 0.492402 2 N px 8 -0.450652 1 C py 12 -0.424837 2 N px 7 -0.201057 1 C px Vector 17 Occ=0.000000D+00 E= 1.167861D+00 MO Center= -1.1D-01, 6.5D-02, 2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.053605 2 N pz 14 -0.799344 2 N pz 2 0.567865 1 C s 19 -0.484580 3 H s 16 0.455724 2 N px 20 0.410538 3 H s 12 -0.390755 2 N px 7 -0.386734 1 C px 6 -0.283800 1 C s 17 -0.193031 2 N py center of mass -------------- x = 0.00806092 y = 0.02351017 z = -0.13281080 moments of inertia (a.u.) ------------------ 29.632069924758 3.699566215375 12.508782155170 3.699566215375 35.942864152338 -5.853415724044 12.508782155170 -5.853415724044 9.726202010267 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.068822 -0.020091 -0.020091 0.109004 1 0 1 0 -0.039690 -0.178438 -0.178438 0.317186 1 0 0 1 -0.920279 1.169683 1.169683 -3.259645 2 2 0 0 -8.723874 -6.366804 -6.366804 4.009735 2 1 1 0 0.127716 0.987368 0.987368 -1.847021 2 1 0 1 0.663547 3.464953 3.464953 -6.266360 2 0 2 0 -8.517631 -4.689422 -4.689422 0.861212 2 0 1 1 -0.308057 -1.596034 -1.596034 2.884011 2 0 0 2 -7.010145 -12.767303 -12.767303 18.524460 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.608287 -0.252369 -0.961376 -0.004344 0.003185 0.127743 2 N -0.505633 0.261608 0.780182 0.039269 -0.018683 -0.119099 3 H -0.001286 0.000146 -2.952661 -0.034925 0.015497 -0.008644 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.868360 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 290.2 Time prior to 1st pass: 290.2 #quartets = 3.077D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301609 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608455 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8385944875 -1.18D+02 1.14D-02 4.23D-02 290.7 d= 0,ls=0.0,diis 2 -92.8446139270 -6.02D-03 3.86D-03 4.74D-03 290.7 d= 0,ls=0.0,diis 3 -92.8447807424 -1.67D-04 2.12D-03 3.69D-03 290.8 d= 0,ls=0.0,diis 4 -92.8449860274 -2.05D-04 9.52D-04 1.80D-03 290.8 d= 0,ls=0.0,diis 5 -92.8451866248 -2.01D-04 8.97D-05 2.83D-06 290.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8451871498 -5.25D-07 1.17D-05 4.76D-08 290.9 d= 0,ls=0.0,diis 7 -92.8451871613 -1.15D-08 1.69D-06 4.79D-10 290.9 Total DFT energy = -92.845187161293 One electron energy = -173.509091362754 Coulomb energy = 68.573398272487 Exchange-Corr. energy = -12.583155548253 Nuclear repulsion energy = 24.673661477226 Numeric. integr. density = 14.000000343848 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427596D+01 MO Center= -3.2D-01, 1.7D-01, 3.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984813 2 N s Vector 2 Occ=2.000000D+00 E=-1.016979D+01 MO Center= 3.8D-01, -1.6D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984603 1 C s Vector 3 Occ=2.000000D+00 E=-9.815785D-01 MO Center= -4.5D-02, 3.8D-02, -4.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.516302 2 N s 11 0.194506 2 N s 10 -0.193147 2 N s 2 0.180189 1 C s 1 -0.160213 1 C s 3 -0.151148 1 C px 14 -0.151517 2 N pz Vector 4 Occ=2.000000D+00 E=-5.527783D-01 MO Center= 1.6D-01, -6.5D-02, -9.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.413699 1 C s 15 -0.351084 2 N s 5 -0.313172 1 C pz 19 0.270725 3 H s 20 0.187562 3 H s 9 -0.163449 1 C pz Vector 5 Occ=2.000000D+00 E=-3.932653D-01 MO Center= -1.5D-01, 8.9D-02, 9.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.442112 2 N s 12 -0.326128 2 N px 6 -0.320187 1 C s 16 -0.285865 2 N px 5 -0.181587 1 C pz 7 -0.171783 1 C px Vector 6 Occ=2.000000D+00 E=-3.816140D-01 MO Center= -5.6D-03, 2.1D-02, -4.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356696 2 N py 4 0.326259 1 C py 17 0.315825 2 N py 8 0.274062 1 C py 12 0.159853 2 N px Vector 7 Occ=2.000000D+00 E=-3.464489D-01 MO Center= -9.4D-03, 2.6D-02, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412657 2 N pz 18 0.358243 2 N pz 15 0.351995 2 N s 3 0.304757 1 C px 6 0.220236 1 C s 7 0.190362 1 C px Vector 8 Occ=0.000000D+00 E=-6.359043D-02 MO Center= 1.2D-01, -4.0D-02, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.707832 1 C s 20 -0.646977 3 H s 16 -0.352737 2 N px 18 -0.288562 2 N pz 12 -0.278950 2 N px 7 0.250597 1 C px 19 -0.222812 3 H s 3 0.221331 1 C px 14 -0.217617 2 N pz 17 0.154530 2 N py Vector 9 Occ=0.000000D+00 E= 4.935965D-02 MO Center= 1.1D-01, -3.2D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.652326 1 C py 17 -0.596825 2 N py 13 -0.360534 2 N py 4 0.354879 1 C py 7 0.292337 1 C px 16 -0.267464 2 N px 12 -0.161572 2 N px 3 0.159037 1 C px Vector 10 Occ=0.000000D+00 E= 1.619400D-01 MO Center= 3.7D-02, -1.2D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.664866 3 H s 6 -1.051266 1 C s 9 0.970534 1 C pz 7 0.531800 1 C px 18 -0.395274 2 N pz 5 0.365645 1 C pz 16 -0.282230 2 N px 8 -0.226394 1 C py 3 0.188211 1 C px 14 -0.154664 2 N pz Vector 11 Occ=0.000000D+00 E= 3.483974D-01 MO Center= 4.8D-01, -2.0D-01, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.653072 2 N s 6 -2.363785 1 C s 9 -1.591801 1 C pz 7 1.385602 1 C px 18 -0.748704 2 N pz 16 0.697275 2 N px 8 -0.640516 1 C py 17 -0.321683 2 N py Vector 12 Occ=0.000000D+00 E= 6.944022D-01 MO Center= 4.1D-01, -1.7D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.964909 1 C py 4 0.956579 1 C py 7 -0.432418 1 C px 3 0.428685 1 C px Vector 13 Occ=0.000000D+00 E= 7.361676D-01 MO Center= 6.9D-01, -2.9D-01, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.999785 1 C pz 7 0.845074 1 C px 3 -0.836443 1 C px 20 0.561161 3 H s 5 -0.453242 1 C pz 4 0.369275 1 C py 8 -0.366425 1 C py 15 -0.248866 2 N s 16 -0.245224 2 N px 2 -0.181199 1 C s Vector 14 Occ=0.000000D+00 E= 8.700590D-01 MO Center= -3.8D-02, 1.9D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.240218 3 H s 20 -0.865822 3 H s 6 -0.396848 1 C s 15 0.286653 2 N s 12 -0.205483 2 N px 14 -0.183295 2 N pz 16 0.175706 2 N px 3 0.172660 1 C px 7 0.170903 1 C px 18 -0.162215 2 N pz Vector 15 Occ=0.000000D+00 E= 8.940804D-01 MO Center= -5.9D-02, 4.5D-02, -6.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.897235 1 C s 15 -1.167930 2 N s 18 1.075063 2 N pz 5 0.952740 1 C pz 16 -0.884990 2 N px 20 -0.851055 3 H s 9 -0.575970 1 C pz 3 -0.438356 1 C px 17 0.409818 2 N py 7 -0.348040 1 C px Vector 16 Occ=0.000000D+00 E= 1.134984D+00 MO Center= -3.2D-01, 1.7D-01, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.110428 2 N py 13 -0.951009 2 N py 16 0.497632 2 N px 8 -0.467074 1 C py 12 -0.426189 2 N px 7 -0.209317 1 C px Vector 17 Occ=0.000000D+00 E= 1.143970D+00 MO Center= -1.7D-01, 9.9D-02, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.170399 2 N pz 14 -0.923576 2 N pz 2 0.501765 1 C s 7 -0.407517 1 C px 20 0.337529 3 H s 19 -0.319301 3 H s 16 0.248223 2 N px 12 -0.240713 2 N px 15 -0.189405 2 N s 8 0.181605 1 C py center of mass -------------- x = 0.00822167 y = 0.02955146 z = -0.20586261 moments of inertia (a.u.) ------------------ 24.937454348449 5.299285102813 12.909537273530 5.299285102813 33.958962523295 -6.061755848246 12.909537273530 -6.061755848246 13.920218309263 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.068687 -0.021294 -0.021294 0.111275 1 0 1 0 -0.041329 -0.220001 -0.220001 0.398673 1 0 0 1 -0.858078 1.693869 1.693869 -4.245816 2 2 0 0 -8.961542 -7.348662 -7.348662 5.735781 2 1 1 0 0.228629 1.437349 1.437349 -2.646068 2 1 0 1 0.804972 3.640001 3.640001 -6.475030 2 0 2 0 -8.587434 -4.911877 -4.911877 1.236320 2 0 1 1 -0.370723 -1.659501 -1.659501 2.948280 2 0 0 2 -6.793755 -11.466888 -11.466888 16.140021 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.726066 -0.300785 -0.908607 -0.048321 0.023887 0.181623 2 N -0.606247 0.314754 0.594029 0.092426 -0.043390 -0.160208 3 H -0.001396 0.000102 -2.952377 -0.044105 0.019502 -0.021415 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.845187 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 291.1 Time prior to 1st pass: 291.1 #quartets = 3.079D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8076082060 -1.18D+02 1.42D-02 6.32D-02 291.6 d= 0,ls=0.0,diis 2 -92.8161608697 -8.55D-03 5.54D-03 8.82D-03 291.6 d= 0,ls=0.0,diis 3 -92.8163217753 -1.61D-04 2.98D-03 8.14D-03 291.6 d= 0,ls=0.0,diis 4 -92.8169152946 -5.94D-04 1.26D-03 2.64D-03 291.7 d= 0,ls=0.0,diis 5 -92.8172144779 -2.99D-04 1.42D-04 6.59D-06 291.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8172157504 -1.27D-06 1.92D-05 1.35D-07 291.8 d= 0,ls=0.0,diis 7 -92.8172157812 -3.08D-08 2.58D-06 1.20D-09 291.8 Total DFT energy = -92.817215781177 One electron energy = -173.812144511727 Coulomb energy = 68.718977226341 Exchange-Corr. energy = -12.580359911702 Nuclear repulsion energy = 24.856311415910 Numeric. integr. density = 14.000000132716 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427726D+01 MO Center= -3.6D-01, 1.9D-01, 2.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984854 2 N s Vector 2 Occ=2.000000D+00 E=-1.016941D+01 MO Center= 4.4D-01, -1.8D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984612 1 C s Vector 3 Occ=2.000000D+00 E=-9.960541D-01 MO Center= -4.5D-02, 4.1D-02, -9.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512008 2 N s 10 -0.193614 2 N s 11 0.193997 2 N s 2 0.180083 1 C s 3 -0.176008 1 C px 1 -0.160456 1 C s Vector 4 Occ=2.000000D+00 E=-5.329601D-01 MO Center= 1.6D-01, -6.2D-02, -8.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.388986 1 C s 15 -0.377052 2 N s 5 -0.312167 1 C pz 19 0.259055 3 H s 20 0.206520 3 H s 9 -0.171072 1 C pz Vector 5 Occ=2.000000D+00 E=-3.993047D-01 MO Center= -2.0D-01, 1.1D-01, 4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.493036 2 N s 6 -0.373794 1 C s 12 -0.322563 2 N px 16 -0.277012 2 N px 5 -0.173212 1 C pz Vector 6 Occ=2.000000D+00 E=-3.881603D-01 MO Center= -1.3D-02, 2.7D-02, -6.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.360650 2 N py 4 0.323735 1 C py 17 0.320498 2 N py 8 0.263652 1 C py 12 0.162365 2 N px Vector 7 Occ=2.000000D+00 E=-3.421266D-01 MO Center= 5.6D-02, -2.5D-03, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.378913 2 N pz 18 0.344130 2 N pz 6 0.335922 1 C s 3 0.328030 1 C px 15 0.278774 2 N s 7 0.178972 1 C px Vector 8 Occ=0.000000D+00 E=-7.568220D-02 MO Center= 7.6D-02, -2.1D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.680654 3 H s 6 0.669039 1 C s 18 -0.349138 2 N pz 16 -0.290464 2 N px 14 -0.273324 2 N pz 19 -0.241667 3 H s 12 -0.232307 2 N px 7 0.201110 1 C px 3 0.188847 1 C px Vector 9 Occ=0.000000D+00 E= 5.583426D-02 MO Center= 1.4D-01, -4.3D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.662126 1 C py 17 -0.598314 2 N py 4 0.357719 1 C py 13 -0.357942 2 N py 7 0.298085 1 C px 16 -0.269357 2 N px 3 0.161043 1 C px 12 -0.161143 2 N px Vector 10 Occ=0.000000D+00 E= 1.369567D-01 MO Center= 9.8D-02, -3.5D-02, -9.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.399343 3 H s 9 0.992541 1 C pz 6 -0.774633 1 C s 7 0.433758 1 C px 18 -0.426150 2 N pz 5 0.393726 1 C pz 16 -0.245464 2 N px 8 -0.181382 1 C py 14 -0.174300 2 N pz 3 0.172543 1 C px Vector 11 Occ=0.000000D+00 E= 3.579553D-01 MO Center= 5.9D-01, -2.5D-01, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.695717 2 N s 6 2.567474 1 C s 7 -1.662590 1 C px 9 1.217323 1 C pz 16 -0.784496 2 N px 8 0.765526 1 C py 18 0.619975 2 N pz 20 -0.399149 3 H s 17 0.361853 2 N py Vector 12 Occ=0.000000D+00 E= 6.941808D-01 MO Center= 4.7D-01, -2.0D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.959773 1 C py 4 0.954134 1 C py 7 -0.432082 1 C px 3 0.429544 1 C px Vector 13 Occ=0.000000D+00 E= 7.416613D-01 MO Center= 7.4D-01, -3.1D-01, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.052656 1 C pz 7 0.784017 1 C px 3 -0.760686 1 C px 20 0.665847 3 H s 5 -0.619072 1 C pz 8 -0.338223 1 C py 4 0.333789 1 C py 16 -0.218620 2 N px 2 -0.190882 1 C s Vector 14 Occ=0.000000D+00 E= 8.622046D-01 MO Center= -3.5D-02, 2.0D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.224319 3 H s 19 -1.097105 3 H s 6 -0.815636 1 C s 5 -0.517076 1 C pz 16 0.397719 2 N px 15 0.320511 2 N s 3 0.301633 1 C px 9 0.294927 1 C pz 18 -0.290280 2 N pz 17 -0.183114 2 N py Vector 15 Occ=0.000000D+00 E= 8.960580D-01 MO Center= -1.5D-01, 8.4D-02, -2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.898486 1 C s 15 -1.434475 2 N s 16 -1.063517 2 N px 18 0.961112 2 N pz 5 0.664906 1 C pz 19 -0.628215 3 H s 7 -0.558151 1 C px 17 0.492242 2 N py 3 -0.476233 1 C px 9 -0.389100 1 C pz Vector 16 Occ=0.000000D+00 E= 1.126168D+00 MO Center= -2.7D-01, 1.5D-01, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.160654 2 N pz 14 -0.949201 2 N pz 7 -0.385007 1 C px 16 0.355977 2 N px 12 -0.336047 2 N px 2 0.312405 1 C s 9 -0.275161 1 C pz 8 0.169474 1 C py 20 0.162840 3 H s 19 -0.154033 3 H s Vector 17 Occ=0.000000D+00 E= 1.133463D+00 MO Center= -3.6D-01, 1.9D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116572 2 N py 13 -0.949448 2 N py 16 0.502671 2 N px 8 -0.483516 1 C py 12 -0.427433 2 N px 7 -0.217674 1 C px center of mass -------------- x = 0.01474452 y = 0.03057073 z = -0.26168456 moments of inertia (a.u.) ------------------ 20.456017197725 6.899862355996 11.992815394573 6.899862355996 32.224343354320 -5.640837527995 11.992815394573 -5.640837527995 18.138786903826 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053764 -0.072831 -0.072831 0.199426 1 0 1 0 -0.035405 -0.223923 -0.223923 0.412442 1 0 0 1 -0.800142 2.099616 2.099616 -4.999375 2 2 0 0 -9.283956 -8.381474 -8.381474 7.478992 2 1 1 0 0.356561 1.900015 1.900015 -3.443469 2 1 0 1 0.877628 3.461736 3.461736 -6.045845 2 0 2 0 -8.691681 -5.148362 -5.148362 1.605043 2 0 1 1 -0.399958 -1.555883 -1.555883 2.711809 2 0 0 2 -6.534558 -10.209183 -10.209183 13.883808 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.834551 -0.346272 -0.816909 -0.109642 0.052320 0.211391 2 N -0.686621 0.355692 0.407764 0.158554 -0.073871 -0.177907 3 H -0.001531 0.000236 -2.952265 -0.048912 0.021551 -0.033484 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.817216 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 292.0 Time prior to 1st pass: 292.0 #quartets = 3.079D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7751013231 -1.18D+02 1.65D-02 8.52D-02 292.1 d= 0,ls=0.0,diis 2 -92.7862071211 -1.11D-02 7.32D-03 1.50D-02 292.2 d= 0,ls=0.0,diis 3 -92.7863792640 -1.72D-04 3.86D-03 1.47D-02 292.2 d= 0,ls=0.0,diis 4 -92.7876110760 -1.23D-03 1.57D-03 3.24D-03 292.3 d= 0,ls=0.0,diis 5 -92.7879857310 -3.75D-04 2.19D-04 1.41D-05 292.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7879886374 -2.91D-06 3.25D-05 3.28D-07 292.4 d= 0,ls=0.0,diis 7 -92.7879887113 -7.39D-08 4.35D-06 3.05D-09 292.5 Total DFT energy = -92.787988711264 One electron energy = -173.982442756034 Coulomb energy = 68.793483174184 Exchange-Corr. energy = -12.574338107490 Nuclear repulsion energy = 24.975308978076 Numeric. integr. density = 14.000000250429 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427998D+01 MO Center= -3.9D-01, 2.0D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984854 2 N s Vector 2 Occ=2.000000D+00 E=-1.016966D+01 MO Center= 4.9D-01, -2.1D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-1.010017D+00 MO Center= -3.8D-02, 3.8D-02, -1.3D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.514859 2 N s 3 -0.195194 1 C px 10 -0.194449 2 N s 11 0.193142 2 N s 2 0.178934 1 C s 12 0.165746 2 N px 1 -0.160004 1 C s Vector 4 Occ=2.000000D+00 E=-5.150818D-01 MO Center= 1.4D-01, -5.1D-02, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.366723 2 N s 6 -0.330891 1 C s 5 0.310546 1 C pz 19 -0.247034 3 H s 20 -0.230292 3 H s 9 0.179904 1 C pz 14 0.179469 2 N pz Vector 5 Occ=2.000000D+00 E=-4.059697D-01 MO Center= -2.6D-01, 1.4D-01, -1.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.563384 2 N s 6 -0.423386 1 C s 12 -0.319489 2 N px 16 -0.262302 2 N px 2 -0.157485 1 C s Vector 6 Occ=2.000000D+00 E=-3.943096D-01 MO Center= -1.6D-02, 2.9D-02, -8.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.364884 2 N py 17 0.326391 2 N py 4 0.320564 1 C py 8 0.252884 1 C py 12 0.164956 2 N px Vector 7 Occ=2.000000D+00 E=-3.365012D-01 MO Center= 1.8D-01, -6.2D-02, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.463537 1 C s 3 0.348874 1 C px 14 0.326150 2 N pz 18 0.313425 2 N pz 12 -0.192331 2 N px 15 0.178477 2 N s 7 0.165063 1 C px 16 -0.161393 2 N px 4 -0.158464 1 C py Vector 8 Occ=0.000000D+00 E=-8.591489D-02 MO Center= 3.3D-02, -3.4D-03, -7.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.739573 3 H s 6 -0.610924 1 C s 18 0.388760 2 N pz 14 0.309316 2 N pz 19 0.262226 3 H s 16 0.218618 2 N px 12 0.177255 2 N px 7 -0.153864 1 C px 3 -0.151775 1 C px Vector 9 Occ=0.000000D+00 E= 6.134400D-02 MO Center= 1.7D-01, -5.9D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669107 1 C py 17 -0.597418 2 N py 4 0.362169 1 C py 13 -0.355090 2 N py 7 0.302482 1 C px 16 -0.270074 2 N px 3 0.163725 1 C px 12 -0.160525 2 N px Vector 10 Occ=0.000000D+00 E= 1.056789D-01 MO Center= 1.8D-01, -6.6D-02, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.077770 3 H s 9 0.952758 1 C pz 6 -0.534340 1 C s 18 -0.472823 2 N pz 5 0.419885 1 C pz 7 0.338962 1 C px 14 -0.212201 2 N pz 16 -0.181480 2 N px Vector 11 Occ=0.000000D+00 E= 3.719492D-01 MO Center= 6.7D-01, -2.9D-01, -5.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.745114 2 N s 6 2.676930 1 C s 7 -1.886732 1 C px 9 0.871804 1 C pz 16 -0.873949 2 N px 8 0.865687 1 C py 20 -0.574408 3 H s 18 0.456049 2 N pz 17 0.401757 2 N py Vector 12 Occ=0.000000D+00 E= 6.945587D-01 MO Center= 5.2D-01, -2.2D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.951324 1 C py 8 -0.955058 1 C py 3 0.430062 1 C px 7 -0.431751 1 C px Vector 13 Occ=0.000000D+00 E= 7.408375D-01 MO Center= 6.7D-01, -2.8D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.115371 1 C pz 20 0.860106 3 H s 5 -0.770251 1 C pz 3 -0.615297 1 C px 7 0.615260 1 C px 4 0.266884 1 C py 19 -0.266600 3 H s 8 -0.261818 1 C py 16 -0.200685 2 N px 2 -0.164252 1 C s Vector 14 Occ=0.000000D+00 E= 8.561714D-01 MO Center= 1.1D-01, -4.6D-02, -1.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.138733 3 H s 19 1.112408 3 H s 6 0.697532 1 C s 3 -0.464684 1 C px 7 0.365553 1 C px 16 -0.333452 2 N px 5 0.230309 1 C pz 4 0.213438 1 C py 8 -0.166479 1 C py 17 0.151194 2 N py Vector 15 Occ=0.000000D+00 E= 8.825531D-01 MO Center= -1.6D-01, 9.4D-02, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.987254 1 C s 15 -1.642006 2 N s 16 -1.254291 2 N px 18 0.871506 2 N pz 5 0.668270 1 C pz 7 -0.639817 1 C px 17 0.579777 2 N py 3 -0.534756 1 C px 19 -0.509898 3 H s 9 -0.429674 1 C pz Vector 16 Occ=0.000000D+00 E= 1.115271D+00 MO Center= -3.9D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.074629 2 N pz 14 -0.927337 2 N pz 16 0.546602 2 N px 9 -0.459350 1 C pz 12 -0.443269 2 N px 7 -0.261819 1 C px 17 -0.231376 2 N py 13 0.186818 2 N py Vector 17 Occ=0.000000D+00 E= 1.130898D+00 MO Center= -3.9D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.121640 2 N py 13 -0.947691 2 N py 16 0.507056 2 N px 8 -0.498923 1 C py 12 -0.428419 2 N px 7 -0.225546 1 C px center of mass -------------- x = 0.03413591 y = 0.02294996 z = -0.29730689 moments of inertia (a.u.) ------------------ 16.638917187467 8.308140493925 9.809142993582 8.308140493925 30.876039800818 -4.621917090197 9.809142993582 -4.621917090197 21.884064403338 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.022643 -0.219371 -0.219371 0.461385 1 0 1 0 -0.021367 -0.165425 -0.165425 0.309483 1 0 0 1 -0.760677 2.359755 2.359755 -5.480187 2 2 0 0 -9.656372 -9.350788 -9.350788 9.045204 2 1 1 0 0.497513 2.320288 2.320288 -4.143062 2 1 0 1 0.839205 2.939161 2.939161 -5.039117 2 0 2 0 -8.816506 -5.367567 -5.367567 1.918629 2 0 1 1 -0.377586 -1.297962 -1.297962 2.218337 2 0 0 2 -6.241126 -9.083158 -9.083158 11.925191 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.935760 -0.390366 -0.688329 -0.181932 0.085261 0.205997 2 N -0.735947 0.378779 0.228862 0.227855 -0.105395 -0.163227 3 H -0.001543 0.000231 -2.952248 -0.045923 0.020134 -0.042770 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.787989 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 292.7 Time prior to 1st pass: 292.7 #quartets = 3.079D+03 #integrals = 2.283D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7486690832 -1.18D+02 1.81D-02 1.05D-01 292.9 d= 0,ls=0.0,diis 2 -92.7620032764 -1.33D-02 8.68D-03 2.25D-02 292.9 d= 0,ls=0.0,diis 3 -92.7624768947 -4.74D-04 4.48D-03 1.99D-02 292.9 d= 0,ls=0.0,diis 4 -92.7642688663 -1.79D-03 1.84D-03 3.44D-03 293.0 d= 0,ls=0.0,diis 5 -92.7646744999 -4.06D-04 3.06D-04 2.38D-05 293.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7646797450 -5.25D-06 5.03D-05 6.08D-07 293.1 d= 0,ls=0.0,diis 7 -92.7646798871 -1.42D-07 7.99D-06 7.07D-09 293.2 Total DFT energy = -92.764679887103 One electron energy = -173.999673811935 Coulomb energy = 68.788466693425 Exchange-Corr. energy = -12.567306268583 Nuclear repulsion energy = 25.013833499989 Numeric. integr. density = 14.000000243847 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428419D+01 MO Center= -4.0D-01, 2.0D-01, 2.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984820 2 N s Vector 2 Occ=2.000000D+00 E=-1.016996D+01 MO Center= 5.4D-01, -2.3D-01, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-1.021679D+00 MO Center= -2.4D-02, 3.2D-02, -1.6D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522686 2 N s 3 -0.207070 1 C px 10 -0.195373 2 N s 11 0.192214 2 N s 12 0.179220 2 N px 2 0.176799 1 C s 1 -0.158749 1 C s Vector 4 Occ=2.000000D+00 E=-5.022285D-01 MO Center= 1.0D-01, -3.2D-02, -6.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.306175 1 C pz 15 0.302786 2 N s 20 -0.255104 3 H s 19 -0.237529 3 H s 6 -0.234344 1 C s 14 0.235093 2 N pz 18 0.193405 2 N pz 9 0.184422 1 C pz Vector 5 Occ=2.000000D+00 E=-4.136094D-01 MO Center= -3.2D-01, 1.7D-01, -5.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.636648 2 N s 6 -0.460628 1 C s 12 -0.316608 2 N px 16 -0.245469 2 N px 2 -0.166887 1 C s Vector 6 Occ=2.000000D+00 E=-3.990880D-01 MO Center= -1.5D-02, 2.8D-02, -1.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.369180 2 N py 17 0.333718 2 N py 4 0.316425 1 C py 8 0.242756 1 C py 12 0.167311 2 N px 16 0.151239 2 N px Vector 7 Occ=2.000000D+00 E=-3.293676D-01 MO Center= 3.5D-01, -1.4D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.583126 1 C s 3 0.362185 1 C px 18 0.263816 2 N pz 14 0.258596 2 N pz 12 -0.225557 2 N px 16 -0.202867 2 N px 4 -0.164206 1 C py 7 0.152330 1 C px Vector 8 Occ=0.000000D+00 E=-9.351253D-02 MO Center= -2.1D-03, 9.7D-03, -9.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.809603 3 H s 6 -0.532683 1 C s 18 0.401545 2 N pz 14 0.320483 2 N pz 19 0.282432 3 H s Vector 9 Occ=0.000000D+00 E= 6.469237D-02 MO Center= 2.1D-01, -7.7D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.671854 1 C py 17 -0.593221 2 N py 4 0.368295 1 C py 13 -0.351877 2 N py 7 0.304475 1 C px 16 -0.268840 2 N px 3 0.166907 1 C px 12 -0.159466 2 N px Vector 10 Occ=0.000000D+00 E= 7.619714D-02 MO Center= 2.5D-01, -9.6D-02, -3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.894887 1 C pz 20 0.748118 3 H s 18 -0.524368 2 N pz 5 0.438422 1 C pz 6 -0.346039 1 C s 14 -0.260740 2 N pz 7 0.250832 1 C px Vector 11 Occ=0.000000D+00 E= 3.873054D-01 MO Center= 7.3D-01, -3.1D-01, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.772013 2 N s 6 2.706522 1 C s 7 -2.044103 1 C px 16 -0.948004 2 N px 8 0.934374 1 C py 20 -0.622793 3 H s 9 0.540409 1 C pz 17 0.433503 2 N py 18 0.261725 2 N pz Vector 12 Occ=0.000000D+00 E= 6.960838D-01 MO Center= 5.7D-01, -2.4D-01, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.948696 1 C py 8 -0.951798 1 C py 3 0.429934 1 C px 7 -0.431340 1 C px Vector 13 Occ=0.000000D+00 E= 7.311879D-01 MO Center= 5.0D-01, -2.1D-01, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.091786 1 C pz 20 1.021478 3 H s 5 -0.806041 1 C pz 19 -0.485821 3 H s 3 -0.461982 1 C px 7 0.377823 1 C px 15 -0.271107 2 N s 16 -0.261318 2 N px 4 0.197405 1 C py 8 -0.155027 1 C py Vector 14 Occ=0.000000D+00 E= 8.432310D-01 MO Center= 1.1D-01, -3.8D-02, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.272159 2 N s 6 -1.061545 1 C s 19 0.979596 3 H s 16 0.803571 2 N px 7 0.753169 1 C px 20 -0.600622 3 H s 18 -0.578759 2 N pz 5 -0.565593 1 C pz 9 0.543521 1 C pz 17 -0.372752 2 N py Vector 15 Occ=0.000000D+00 E= 8.751497D-01 MO Center= 1.4D-01, -4.8D-02, -5.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.794139 1 C s 16 -1.099871 2 N px 15 -1.084815 2 N s 20 -0.840827 3 H s 3 -0.811797 1 C px 19 0.564162 3 H s 17 0.502973 2 N py 5 0.375425 1 C pz 4 0.373463 1 C py 18 0.305187 2 N pz Vector 16 Occ=0.000000D+00 E= 1.105731D+00 MO Center= -4.0D-01, 2.1D-01, -8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.943967 2 N pz 14 -0.845029 2 N pz 16 0.694899 2 N px 9 -0.503754 1 C pz 12 -0.487069 2 N px 2 -0.466402 1 C s 17 -0.300916 2 N py 13 0.208198 2 N py 6 0.160830 1 C s Vector 17 Occ=0.000000D+00 E= 1.126940D+00 MO Center= -3.9D-01, 2.0D-01, 2.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124591 2 N py 13 -0.946059 2 N py 8 -0.510661 1 C py 16 0.509648 2 N px 12 -0.428739 2 N px 7 -0.231424 1 C px center of mass -------------- x = 0.06340522 y = 0.00986079 z = -0.32189203 moments of inertia (a.u.) ------------------ 13.808426928665 9.399866134217 6.628784931224 9.399866134217 30.026690817239 -3.145021354508 6.628784931224 -3.145021354508 24.831331145860 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018793 -0.437759 -0.437759 0.856726 1 0 1 0 -0.002607 -0.067658 -0.067658 0.132710 1 0 0 1 -0.749898 2.531042 2.531042 -5.811982 2 2 0 0 -10.032574 -10.174195 -10.174195 10.315816 2 1 1 0 0.635738 2.663389 2.663389 -4.691040 2 1 0 1 0.666262 2.127009 2.127009 -3.587755 2 0 2 0 -8.942360 -5.548355 -5.548355 2.154350 2 0 1 1 -0.294215 -0.911722 -0.911722 1.529230 2 0 0 2 -5.936445 -8.205358 -8.205358 10.474270 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.025546 -0.429377 -0.538294 -0.247148 0.114389 0.160723 2 N -0.756434 0.386959 0.052871 0.281453 -0.129205 -0.111451 3 H -0.001514 0.000260 -2.952311 -0.034305 0.014816 -0.049272 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.764680 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 293.4 Time prior to 1st pass: 293.4 #quartets = 3.078D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7336589455 -1.18D+02 1.87D-02 1.19D-01 293.8 d= 0,ls=0.0,diis 2 -92.7483856764 -1.47D-02 9.15D-03 2.82D-02 293.8 d= 0,ls=0.0,diis 3 -92.7494798083 -1.09D-03 4.53D-03 2.05D-02 293.9 d= 0,ls=0.0,diis 4 -92.7514123814 -1.93D-03 1.94D-03 3.12D-03 293.9 d= 0,ls=0.0,diis 5 -92.7517794004 -3.67D-04 3.56D-04 2.85D-05 294.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7517859152 -6.51D-06 6.43D-05 7.61D-07 294.0 d= 0,ls=0.0,diis 7 -92.7517861074 -1.92D-07 1.15D-05 1.01D-08 294.0 d= 0,ls=0.0,diis 8 -92.7517861065 9.79D-10 5.35D-06 2.49D-08 294.1 Total DFT energy = -92.751786106456 One electron energy = -173.985618930424 Coulomb energy = 68.770888972118 Exchange-Corr. energy = -12.564625333875 Nuclear repulsion energy = 25.027569185724 Numeric. integr. density = 14.000000619022 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428830D+01 MO Center= -4.0D-01, 2.0D-01, -6.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984788 2 N s Vector 2 Occ=2.000000D+00 E=-1.016927D+01 MO Center= 5.8D-01, -2.4D-01, -2.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984532 1 C s Vector 3 Occ=2.000000D+00 E=-1.030304D+00 MO Center= -6.6D-03, 2.3D-02, -1.9D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532976 2 N s 3 -0.211429 1 C px 10 -0.196413 2 N s 11 0.191428 2 N s 12 0.187503 2 N px 2 0.174095 1 C s 1 -0.157048 1 C s Vector 4 Occ=2.000000D+00 E=-4.967776D-01 MO Center= 4.2D-02, -5.3D-03, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.289555 1 C pz 14 0.284680 2 N pz 20 -0.276880 3 H s 18 0.248904 2 N pz 19 -0.231817 3 H s 9 0.175135 1 C pz 15 0.168245 2 N s Vector 5 Occ=2.000000D+00 E=-4.205575D-01 MO Center= -3.6D-01, 1.8D-01, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.693761 2 N s 6 -0.477074 1 C s 12 -0.310640 2 N px 16 -0.230882 2 N px 2 -0.169976 1 C s 10 -0.150035 2 N s Vector 6 Occ=2.000000D+00 E=-4.023402D-01 MO Center= -1.2D-02, 2.6D-02, -1.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373123 2 N py 17 0.341666 2 N py 4 0.311701 1 C py 8 0.233482 1 C py 12 0.169421 2 N px 16 0.155137 2 N px Vector 7 Occ=2.000000D+00 E=-3.213658D-01 MO Center= 5.2D-01, -2.1D-01, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679183 1 C s 3 0.365868 1 C px 12 -0.244549 2 N px 16 -0.231571 2 N px 18 0.198241 2 N pz 14 0.182308 2 N pz 4 -0.165467 1 C py Vector 8 Occ=0.000000D+00 E=-9.632170D-02 MO Center= -8.3D-03, 9.8D-03, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.874844 3 H s 6 -0.438576 1 C s 18 0.386214 2 N pz 14 0.304222 2 N pz 19 0.298020 3 H s 15 -0.196923 2 N s 9 0.184134 1 C pz Vector 9 Occ=0.000000D+00 E= 5.543524D-02 MO Center= 3.0D-01, -1.1D-01, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.837472 1 C pz 18 -0.577188 2 N pz 5 0.439810 1 C pz 20 0.417806 3 H s 14 -0.310861 2 N pz 6 -0.208531 1 C s 7 0.164075 1 C px Vector 10 Occ=0.000000D+00 E= 6.674922D-02 MO Center= 2.5D-01, -9.5D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.672308 1 C py 17 -0.587687 2 N py 4 0.374832 1 C py 13 -0.348056 2 N py 7 0.305267 1 C px 16 -0.266844 2 N px 3 0.170196 1 C px 12 -0.158038 2 N px Vector 11 Occ=0.000000D+00 E= 4.013017D-01 MO Center= 7.7D-01, -3.3D-01, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.778739 2 N s 6 2.691253 1 C s 7 -2.133794 1 C px 16 -0.993695 2 N px 8 0.971956 1 C py 20 -0.590671 3 H s 17 0.451962 2 N py 9 0.210288 1 C pz Vector 12 Occ=0.000000D+00 E= 6.987691D-01 MO Center= 6.0D-01, -2.5D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.946328 1 C py 8 -0.949420 1 C py 3 0.429686 1 C px 7 -0.431091 1 C px Vector 13 Occ=0.000000D+00 E= 7.177355D-01 MO Center= 3.1D-01, -1.3D-01, -5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.118815 3 H s 9 0.965330 1 C pz 5 -0.738115 1 C pz 19 -0.650924 3 H s 15 -0.475239 2 N s 16 -0.402724 2 N px 3 -0.376882 1 C px 17 0.185346 2 N py 6 0.183478 1 C s 7 0.173266 1 C px Vector 14 Occ=0.000000D+00 E= 8.079680D-01 MO Center= 2.8D-01, -1.1D-01, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.275252 2 N s 6 -1.143099 1 C s 16 0.872515 2 N px 9 0.819498 1 C pz 5 -0.754332 1 C pz 19 0.738512 3 H s 7 0.598657 1 C px 18 -0.413582 2 N pz 17 -0.402251 2 N py 20 -0.367586 3 H s Vector 15 Occ=0.000000D+00 E= 8.961298D-01 MO Center= 2.6D-01, -1.0D-01, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679736 1 C s 16 -1.017685 2 N px 15 -0.895796 2 N s 20 -0.897948 3 H s 3 -0.821890 1 C px 19 0.697801 3 H s 17 0.461470 2 N py 4 0.374615 1 C py 2 -0.269250 1 C s Vector 16 Occ=0.000000D+00 E= 1.097698D+00 MO Center= -3.0D-01, 1.5D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.829673 2 N pz 2 0.783346 1 C s 16 -0.763735 2 N px 14 0.739777 2 N pz 12 0.470458 2 N px 9 0.413575 1 C pz 17 0.334586 2 N py 6 -0.244778 1 C s 13 -0.202743 2 N py 15 -0.199029 2 N s Vector 17 Occ=0.000000D+00 E= 1.122434D+00 MO Center= -3.8D-01, 2.0D-01, -6.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.125689 2 N py 13 -0.944709 2 N py 8 -0.519198 1 C py 16 0.511128 2 N px 12 -0.428952 2 N px 7 -0.235745 1 C px center of mass -------------- x = 0.09802332 y = -0.00657098 z = -0.34254872 moments of inertia (a.u.) ------------------ 12.122669708371 10.047202848211 2.739011292828 10.047202848211 29.579697396191 -1.354502798733 2.739011292828 -1.354502798733 26.620858053661 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.057255 -0.690711 -0.690711 1.324167 1 0 1 0 0.014657 0.051908 0.051908 -0.089159 1 0 0 1 -0.771534 2.659526 2.659526 -6.090586 2 2 0 0 -10.344216 -10.746297 -10.746297 11.148377 2 1 1 0 0.751037 2.891449 2.891449 -5.031861 2 1 0 1 0.365602 1.093137 1.093137 -1.820672 2 0 2 0 -9.039238 -5.665278 -5.665278 2.291317 2 0 1 1 -0.154408 -0.430813 -0.430813 0.707219 2 0 0 2 -5.651862 -7.665157 -7.665157 9.678451 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.096151 -0.460289 -0.377328 -0.296912 0.136105 0.087687 2 N -0.750151 0.381748 -0.124930 0.313082 -0.142637 -0.032587 3 H -0.001680 0.000345 -2.952108 -0.016169 0.006532 -0.055100 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.751786 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 294.3 Time prior to 1st pass: 294.3 #quartets = 3.078D+03 #integrals = 2.281D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7336862954 -1.18D+02 1.86D-02 1.26D-01 294.5 d= 0,ls=0.0,diis 2 -92.7488194798 -1.51D-02 8.89D-03 3.03D-02 294.5 d= 0,ls=0.0,diis 3 -92.7503776346 -1.56D-03 4.30D-03 1.89D-02 294.6 d= 0,ls=0.0,diis 4 -92.7521950486 -1.82D-03 1.89D-03 2.72D-03 294.6 d= 0,ls=0.0,diis 5 -92.7525119236 -3.17D-04 3.30D-04 2.44D-05 294.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7525174134 -5.49D-06 6.14D-05 6.13D-07 294.7 d= 0,ls=0.0,diis 7 -92.7525175818 -1.68D-07 1.09D-05 7.79D-09 294.8 d= 0,ls=0.0,diis 8 -92.7525175825 -6.93D-10 4.21D-06 9.05D-09 294.8 Total DFT energy = -92.752517582488 One electron energy = -173.955254152420 Coulomb energy = 68.752085976337 Exchange-Corr. energy = -12.566203758057 Nuclear repulsion energy = 25.016854351653 Numeric. integr. density = 13.999999548822 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429088D+01 MO Center= -3.8D-01, 1.9D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984786 2 N s Vector 2 Occ=2.000000D+00 E=-1.016789D+01 MO Center= 6.0D-01, -2.5D-01, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984491 1 C s Vector 3 Occ=2.000000D+00 E=-1.033763D+00 MO Center= 1.3D-02, 1.4D-02, -2.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.544910 2 N s 3 -0.208297 1 C px 10 -0.197586 2 N s 11 0.190810 2 N s 12 0.190013 2 N px 2 0.171137 1 C s 1 -0.154853 1 C s Vector 4 Occ=2.000000D+00 E=-5.010956D-01 MO Center= -4.0D-02, 3.2D-02, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.319639 2 N pz 20 -0.286022 3 H s 18 0.282309 2 N pz 5 0.242460 1 C pz 19 -0.228315 3 H s Vector 5 Occ=2.000000D+00 E=-4.233581D-01 MO Center= -3.3D-01, 1.7D-01, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.699915 2 N s 6 -0.453020 1 C s 12 -0.301022 2 N px 16 -0.226098 2 N px 2 -0.159025 1 C s 10 -0.152417 2 N s Vector 6 Occ=2.000000D+00 E=-4.031965D-01 MO Center= -5.4D-03, 2.4D-02, -1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.376154 2 N py 17 0.349847 2 N py 4 0.306605 1 C py 8 0.225699 1 C py 12 0.171182 2 N px 16 0.159209 2 N px Vector 7 Occ=2.000000D+00 E=-3.137148D-01 MO Center= 6.4D-01, -2.7D-01, -4.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.745129 1 C s 3 0.359767 1 C px 12 -0.250550 2 N px 16 -0.246013 2 N px 4 -0.162270 1 C py Vector 8 Occ=0.000000D+00 E=-9.270156D-02 MO Center= 2.8D-02, -8.1D-03, -1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.915773 3 H s 18 0.345084 2 N pz 6 -0.338568 1 C s 19 0.303686 3 H s 15 -0.295707 2 N s 14 0.261720 2 N pz 9 0.256951 1 C pz 5 0.217357 1 C pz Vector 9 Occ=0.000000D+00 E= 4.663931D-02 MO Center= 3.1D-01, -1.2D-01, -7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.777468 1 C pz 18 -0.626943 2 N pz 5 0.415614 1 C pz 14 -0.352572 2 N pz Vector 10 Occ=0.000000D+00 E= 6.738063D-02 MO Center= 2.9D-01, -1.1D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.670741 1 C py 17 -0.581499 2 N py 4 0.380977 1 C py 13 -0.343439 2 N py 7 0.305242 1 C px 16 -0.264630 2 N px 3 0.173376 1 C px 12 -0.156293 2 N px Vector 11 Occ=0.000000D+00 E= 4.117430D-01 MO Center= 7.8D-01, -3.3D-01, -5.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.764663 2 N s 6 2.648930 1 C s 7 -2.152727 1 C px 16 -1.007515 2 N px 8 0.977773 1 C py 20 -0.512130 3 H s 17 0.456104 2 N py 18 -0.159882 2 N pz Vector 12 Occ=0.000000D+00 E= 7.026266D-01 MO Center= 6.3D-01, -2.6D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.944457 1 C py 8 -0.948186 1 C py 3 0.429800 1 C px 7 -0.431500 1 C px Vector 13 Occ=0.000000D+00 E= 7.064930D-01 MO Center= 1.6D-01, -6.3D-02, -7.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.162628 3 H s 9 0.797317 1 C pz 19 -0.755818 3 H s 5 -0.639614 1 C pz 15 -0.614757 2 N s 16 -0.526964 2 N px 3 -0.350066 1 C px 6 0.296633 1 C s 17 0.241953 2 N py Vector 14 Occ=0.000000D+00 E= 7.803833D-01 MO Center= 4.6D-01, -1.9D-01, -4.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010531 2 N s 9 0.986347 1 C pz 6 -0.908208 1 C s 5 -0.842066 1 C pz 16 0.708620 2 N px 19 0.580331 3 H s 3 0.355758 1 C px 7 0.338966 1 C px 17 -0.325654 2 N py 20 -0.244002 3 H s Vector 15 Occ=0.000000D+00 E= 9.175567D-01 MO Center= 2.6D-01, -1.0D-01, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.734876 1 C s 16 -1.038106 2 N px 20 -0.921254 3 H s 15 -0.914490 2 N s 3 -0.809575 1 C px 19 0.703087 3 H s 17 0.467747 2 N py 4 0.367559 1 C py 18 -0.311893 2 N pz 2 -0.288765 1 C s Vector 16 Occ=0.000000D+00 E= 1.093055D+00 MO Center= -1.3D-01, 8.0D-02, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.000915 1 C s 16 -0.776308 2 N px 18 -0.759261 2 N pz 14 0.638710 2 N pz 12 0.428763 2 N px 17 0.341903 2 N py 6 -0.306719 1 C s 15 -0.269424 2 N s 9 0.257377 1 C pz 7 -0.245478 1 C px Vector 17 Occ=0.000000D+00 E= 1.117981D+00 MO Center= -3.6D-01, 1.9D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124291 2 N py 13 -0.943882 2 N py 8 -0.522902 1 C py 16 0.511644 2 N px 12 -0.429542 2 N px 7 -0.237962 1 C px 4 0.151646 1 C py center of mass -------------- x = 0.13431915 y = -0.02272355 z = -0.36076735 moments of inertia (a.u.) ------------------ 11.719695617091 10.201914992164 -1.497897409909 10.201914992164 29.552790263052 0.575452938170 -1.497897409909 0.575452938170 27.101228806962 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.080796 -0.947502 -0.947502 1.814207 1 0 1 0 0.024507 0.165876 0.165876 -0.307245 1 0 0 1 -0.818043 2.759115 2.759115 -6.336272 2 2 0 0 -10.520944 -10.998695 -10.998695 11.476446 2 1 1 0 0.817856 2.979815 2.979815 -5.141773 2 1 0 1 -0.022181 -0.059559 -0.059559 0.096938 2 0 2 0 -9.086042 -5.704921 -5.704921 2.323800 2 0 1 1 0.023327 0.100393 0.100393 -0.177459 2 0 0 2 -5.441597 -7.532444 -7.532444 9.623291 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.143278 -0.479619 -0.209886 -0.316081 0.143865 0.001452 2 N -0.720510 0.367150 -0.303575 0.311731 -0.140970 0.059572 3 H -0.001892 0.000423 -2.951927 0.004350 -0.002894 -0.061024 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 11 energy= -92.752518 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 295.0 Time prior to 1st pass: 295.0 #quartets = 3.079D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7501956434 -1.18D+02 1.80D-02 1.22D-01 295.4 d= 0,ls=0.0,diis 2 -92.7648247950 -1.46D-02 8.21D-03 2.89D-02 295.4 d= 0,ls=0.0,diis 3 -92.7663616152 -1.54D-03 4.15D-03 1.73D-02 295.4 d= 0,ls=0.0,diis 4 -92.7679615501 -1.60D-03 1.81D-03 2.61D-03 295.5 d= 0,ls=0.0,diis 5 -92.7682678634 -3.06D-04 2.52D-04 1.64D-05 295.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7682713356 -3.47D-06 4.58D-05 3.96D-07 295.6 d= 0,ls=0.0,diis 7 -92.7682714402 -1.05D-07 7.25D-06 4.68D-09 295.6 Total DFT energy = -92.768271440182 One electron energy = -173.802491775416 Coulomb energy = 68.676677488375 Exchange-Corr. energy = -12.566880320165 Nuclear repulsion energy = 24.924423167024 Numeric. integr. density = 13.999999409692 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429191D+01 MO Center= -3.5D-01, 1.8D-01, -2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984811 2 N s Vector 2 Occ=2.000000D+00 E=-1.016733D+01 MO Center= 6.2D-01, -2.6D-01, -2.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984456 1 C s Vector 3 Occ=2.000000D+00 E=-1.029785D+00 MO Center= 3.4D-02, 3.9D-03, -2.4D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.558531 2 N s 10 -0.198838 2 N s 3 -0.197839 1 C px 11 0.190412 2 N s 12 0.185902 2 N px 2 0.168082 1 C s 1 -0.151665 1 C s Vector 4 Occ=2.000000D+00 E=-5.152827D-01 MO Center= -1.1D-01, 6.5D-02, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.337996 2 N pz 18 0.289511 2 N pz 20 -0.276040 3 H s 19 -0.227580 3 H s 5 0.167943 1 C pz 6 0.164738 1 C s 15 -0.164013 2 N s Vector 5 Occ=2.000000D+00 E=-4.207956D-01 MO Center= -2.6D-01, 1.4D-01, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.645712 2 N s 6 -0.394009 1 C s 12 -0.294786 2 N px 16 -0.236839 2 N px 5 0.151597 1 C pz Vector 6 Occ=2.000000D+00 E=-4.006525D-01 MO Center= 4.3D-03, 1.9D-02, -1.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378126 2 N py 17 0.358738 2 N py 4 0.300869 1 C py 8 0.220093 1 C py 12 0.172401 2 N px 16 0.163561 2 N px Vector 7 Occ=2.000000D+00 E=-3.077889D-01 MO Center= 7.1D-01, -3.0D-01, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.781839 1 C s 3 0.343265 1 C px 16 -0.248494 2 N px 12 -0.245900 2 N px 4 -0.154253 1 C py 5 0.151979 1 C pz Vector 8 Occ=0.000000D+00 E=-8.293993D-02 MO Center= 1.0D-01, -4.0D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.913054 3 H s 15 -0.389852 2 N s 9 0.334893 1 C pz 19 0.296340 3 H s 18 0.283618 2 N pz 5 0.276514 1 C pz 6 -0.250662 1 C s 14 0.199502 2 N pz Vector 9 Occ=0.000000D+00 E= 4.945866D-02 MO Center= 2.8D-01, -1.1D-01, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.703959 1 C pz 18 -0.666872 2 N pz 14 -0.377209 2 N pz 5 0.364395 1 C pz 20 -0.268033 3 H s 15 0.229323 2 N s 16 0.185432 2 N px Vector 10 Occ=0.000000D+00 E= 6.499765D-02 MO Center= 3.1D-01, -1.2D-01, -9.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.665602 1 C py 17 -0.573174 2 N py 4 0.386931 1 C py 13 -0.337970 2 N py 7 0.303468 1 C px 16 -0.261328 2 N px 3 0.176413 1 C px 12 -0.154091 2 N px Vector 11 Occ=0.000000D+00 E= 4.173451D-01 MO Center= 7.7D-01, -3.3D-01, 9.3D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.711867 2 N s 6 2.576210 1 C s 7 -2.094265 1 C px 16 -0.988050 2 N px 8 0.947998 1 C py 9 -0.461307 1 C pz 17 0.445031 2 N py 20 -0.420808 3 H s 18 -0.367668 2 N pz Vector 12 Occ=0.000000D+00 E= 7.055305D-01 MO Center= 1.1D-01, -4.0D-02, -7.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.134564 3 H s 19 -0.782299 3 H s 9 0.717928 1 C pz 5 -0.612978 1 C pz 15 -0.604031 2 N s 16 -0.555774 2 N px 3 -0.332657 1 C px 6 0.308355 1 C s 17 0.253935 2 N py 12 0.170933 2 N px Vector 13 Occ=0.000000D+00 E= 7.076681D-01 MO Center= 6.4D-01, -2.7D-01, -1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.949418 1 C py 4 0.943663 1 C py 7 -0.432870 1 C px 3 0.430255 1 C px Vector 14 Occ=0.000000D+00 E= 7.634776D-01 MO Center= 5.5D-01, -2.3D-01, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.000031 1 C pz 5 -0.835763 1 C pz 15 0.732855 2 N s 6 -0.659048 1 C s 16 0.539150 2 N px 19 0.499052 3 H s 3 0.456750 1 C px 17 -0.247007 2 N py 4 -0.220633 1 C py 20 -0.212001 3 H s Vector 15 Occ=0.000000D+00 E= 9.323945D-01 MO Center= 2.3D-01, -9.2D-02, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.741523 1 C s 16 -1.011810 2 N px 20 -0.959813 3 H s 15 -0.918735 2 N s 3 -0.782016 1 C px 19 0.712182 3 H s 18 -0.555752 2 N pz 17 0.453076 2 N py 4 0.353898 1 C py 2 -0.262042 1 C s Vector 16 Occ=0.000000D+00 E= 1.092022D+00 MO Center= 1.7D-02, 1.2D-02, -2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.146261 1 C s 16 -0.765419 2 N px 18 -0.722762 2 N pz 14 0.545869 2 N pz 12 0.390754 2 N px 6 -0.357883 1 C s 17 0.338268 2 N py 7 -0.307729 1 C px 15 -0.303146 2 N s 13 -0.170069 2 N py Vector 17 Occ=0.000000D+00 E= 1.113271D+00 MO Center= -3.4D-01, 1.7D-01, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119242 2 N py 13 -0.943922 2 N py 8 -0.518375 1 C py 16 0.510298 2 N px 12 -0.430363 2 N px 7 -0.236341 1 C px 4 0.150620 1 C py center of mass -------------- x = 0.17198140 y = -0.04057542 z = -0.37408577 moments of inertia (a.u.) ------------------ 12.678079810885 9.896745435295 -5.689083997013 9.896745435295 30.094230104414 2.472234876196 -5.689083997013 2.472234876196 26.367289247908 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.086028 -1.204359 -1.204359 2.322690 1 0 1 0 0.026272 0.287252 0.287252 -0.548232 1 0 0 1 -0.873718 2.821055 2.821055 -6.515829 2 2 0 0 -10.520476 -10.932554 -10.932554 11.344632 2 1 1 0 0.815007 2.928636 2.928636 -5.042266 2 1 0 1 -0.427024 -1.202608 -1.202608 1.978192 2 0 2 0 -9.078236 -5.669038 -5.669038 2.259840 2 0 1 1 0.206263 0.618983 0.618983 -1.031704 2 0 0 2 -5.373321 -7.843367 -7.843367 10.313413 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.169180 -0.490241 -0.037692 -0.287431 0.129946 -0.074416 2 N -0.670046 0.341807 -0.476835 0.265442 -0.118949 0.139946 3 H -0.002065 0.000568 -2.951828 0.021989 -0.010997 -0.065529 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.768271 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 295.9 Time prior to 1st pass: 295.9 #quartets = 3.079D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7787645713 -1.18D+02 1.68D-02 1.07D-01 296.3 d= 0,ls=0.0,diis 2 -92.7918070816 -1.30D-02 7.32D-03 2.54D-02 296.3 d= 0,ls=0.0,diis 3 -92.7929063811 -1.10D-03 4.12D-03 1.66D-02 296.3 d= 0,ls=0.0,diis 4 -92.7943632997 -1.46D-03 1.72D-03 2.50D-03 296.4 d= 0,ls=0.0,diis 5 -92.7946655255 -3.02D-04 1.73D-04 9.29D-06 296.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7946673675 -1.84D-06 3.15D-05 2.17D-07 296.4 d= 0,ls=0.0,diis 7 -92.7946674194 -5.19D-08 5.22D-06 3.12D-09 296.5 Total DFT energy = -92.794667419408 One electron energy = -173.484211639246 Coulomb energy = 68.519073371333 Exchange-Corr. energy = -12.564227751623 Nuclear repulsion energy = 24.734698600128 Numeric. integr. density = 13.999998921832 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429213D+01 MO Center= -3.2D-01, 1.6D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984835 2 N s Vector 2 Occ=2.000000D+00 E=-1.016839D+01 MO Center= 6.2D-01, -2.6D-01, 7.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984431 1 C s Vector 3 Occ=2.000000D+00 E=-1.018872D+00 MO Center= 5.3D-02, -5.8D-03, -2.7D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.572956 2 N s 10 -0.200269 2 N s 11 0.190609 2 N s 3 -0.181127 1 C px 12 0.175223 2 N px 2 0.165154 1 C s Vector 4 Occ=2.000000D+00 E=-5.370123D-01 MO Center= -1.5D-01, 8.0D-02, -7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.348991 2 N pz 18 0.284052 2 N pz 20 -0.252644 3 H s 15 -0.246050 2 N s 19 -0.231717 3 H s 6 0.221363 1 C s Vector 5 Occ=2.000000D+00 E=-4.145231D-01 MO Center= -1.9D-01, 1.1D-01, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565822 2 N s 6 -0.331162 1 C s 12 -0.297541 2 N px 16 -0.260199 2 N px 5 0.181566 1 C pz Vector 6 Occ=2.000000D+00 E=-3.951399D-01 MO Center= 1.5D-02, 1.3D-02, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.379500 2 N py 17 0.368622 2 N py 4 0.294203 1 C py 8 0.216150 1 C py 12 0.173358 2 N px 16 0.168389 2 N px Vector 7 Occ=2.000000D+00 E=-3.041148D-01 MO Center= 7.3D-01, -3.1D-01, 1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.798635 1 C s 3 0.314665 1 C px 16 -0.243015 2 N px 12 -0.233468 2 N px 5 0.208762 1 C pz 15 -0.153694 2 N s Vector 8 Occ=0.000000D+00 E=-7.029985D-02 MO Center= 1.8D-01, -7.2D-02, -9.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.855954 3 H s 15 -0.453619 2 N s 9 0.398627 1 C pz 5 0.309322 1 C pz 19 0.277541 3 H s 18 0.216142 2 N pz 6 -0.190136 1 C s 3 -0.170369 1 C px Vector 9 Occ=0.000000D+00 E= 5.915761D-02 MO Center= 3.3D-01, -1.3D-01, -5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.656986 1 C py 17 -0.561668 2 N py 4 0.392789 1 C py 13 -0.331674 2 N py 7 0.300114 1 C px 16 -0.256575 2 N px 3 0.179428 1 C px 12 -0.151511 2 N px Vector 10 Occ=0.000000D+00 E= 6.207659D-02 MO Center= 2.4D-01, -9.3D-02, -4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.689647 2 N pz 9 -0.615102 1 C pz 20 0.607050 3 H s 15 -0.400680 2 N s 14 0.379435 2 N pz 5 -0.297327 1 C pz 16 -0.258489 2 N px Vector 11 Occ=0.000000D+00 E= 4.188466D-01 MO Center= 7.3D-01, -3.1D-01, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.612339 2 N s 6 2.478651 1 C s 7 -1.965417 1 C px 16 -0.933163 2 N px 8 0.886478 1 C py 9 -0.782567 1 C pz 18 -0.568057 2 N pz 17 0.418047 2 N py 20 -0.355079 3 H s Vector 12 Occ=0.000000D+00 E= 7.135559D-01 MO Center= 6.4D-01, -2.7D-01, 8.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.952907 1 C py 4 0.943979 1 C py 7 -0.435290 1 C px 3 0.431211 1 C px Vector 13 Occ=0.000000D+00 E= 7.191997D-01 MO Center= 1.9D-01, -7.1D-02, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.986189 3 H s 9 0.840550 1 C pz 5 -0.759967 1 C pz 19 -0.688359 3 H s 16 -0.474871 2 N px 15 -0.466162 2 N s 6 0.256286 1 C s 3 -0.216332 1 C px 17 0.215301 2 N py 12 0.183326 2 N px Vector 14 Occ=0.000000D+00 E= 7.559206D-01 MO Center= 4.9D-01, -2.1D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.792832 1 C pz 5 -0.656151 1 C pz 3 0.612632 1 C px 15 0.582817 2 N s 19 0.584030 3 H s 6 -0.515533 1 C s 16 0.491033 2 N px 20 -0.379405 3 H s 4 -0.289352 1 C py 7 -0.232282 1 C px Vector 15 Occ=0.000000D+00 E= 9.362237D-01 MO Center= 2.3D-01, -9.1D-02, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.639317 1 C s 20 -1.002931 3 H s 16 -0.915621 2 N px 15 -0.865193 2 N s 3 -0.747166 1 C px 19 0.745068 3 H s 18 -0.733074 2 N pz 17 0.407645 2 N py 4 0.337102 1 C py 5 -0.290455 1 C pz Vector 16 Occ=0.000000D+00 E= 1.094185D+00 MO Center= 1.2D-01, -3.5D-02, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.241980 1 C s 16 -0.756634 2 N px 18 -0.687687 2 N pz 14 0.450085 2 N pz 6 -0.411261 1 C s 12 0.381680 2 N px 17 0.335686 2 N py 7 -0.301642 1 C px 15 -0.300458 2 N s 13 -0.167844 2 N py Vector 17 Occ=0.000000D+00 E= 1.108033D+00 MO Center= -3.1D-01, 1.6D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.110584 2 N py 13 -0.944628 2 N py 8 -0.505335 1 C py 16 0.507324 2 N px 12 -0.431512 2 N px 7 -0.230836 1 C px center of mass -------------- x = 0.20627373 y = -0.05733595 z = -0.37745839 moments of inertia (a.u.) ------------------ 14.995918017572 9.173166034628 -9.499262582461 9.173166034628 31.248441463609 4.181967075693 -9.499262582461 4.181967075693 24.512088168863 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.078134 -1.431908 -1.431908 2.785681 1 0 1 0 0.022234 0.398379 0.398379 -0.774525 1 0 0 1 -0.929469 2.815840 2.815840 -6.561149 2 2 0 0 -10.346935 -10.556085 -10.556085 10.765236 2 1 1 0 0.740764 2.743394 2.743394 -4.746024 2 1 0 1 -0.778433 -2.239544 -2.239544 3.700656 2 0 2 0 -9.025588 -5.567365 -5.567365 2.109143 2 0 1 1 0.362865 1.081069 1.081069 -1.799273 2 0 0 2 -5.472075 -8.575682 -8.575682 11.679289 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.169675 -0.489897 0.142161 -0.219049 0.098377 -0.116459 2 N -0.604317 0.309180 -0.637465 0.186348 -0.082480 0.182662 3 H -0.002149 0.000598 -2.951864 0.032701 -0.015897 -0.066203 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.794667 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 296.7 Time prior to 1st pass: 296.7 #quartets = 3.079D+03 #integrals = 2.282D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8097108700 -1.17D+02 1.50D-02 8.42D-02 297.1 d= 0,ls=0.0,diis 2 -92.8201156833 -1.04D-02 6.43D-03 2.11D-02 297.1 d= 0,ls=0.0,diis 3 -92.8206281034 -5.12D-04 4.07D-03 1.65D-02 297.1 d= 0,ls=0.0,diis 4 -92.8220934784 -1.47D-03 1.52D-03 2.03D-03 297.2 d= 0,ls=0.0,diis 5 -92.8223461291 -2.53D-04 1.14D-04 4.71D-06 297.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8223470203 -8.91D-07 1.98D-05 9.13D-08 297.3 d= 0,ls=0.0,diis 7 -92.8223470407 -2.05D-08 4.14D-06 1.77D-09 297.3 Total DFT energy = -92.822347040736 One electron energy = -173.134469688051 Coulomb energy = 68.346199411185 Exchange-Corr. energy = -12.561984694279 Nuclear repulsion energy = 24.527907930409 Numeric. integr. density = 14.000000595978 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429176D+01 MO Center= -2.8D-01, 1.4D-01, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984829 2 N s Vector 2 Occ=2.000000D+00 E=-1.016988D+01 MO Center= 6.0D-01, -2.5D-01, 1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984422 1 C s Vector 3 Occ=2.000000D+00 E=-1.004562D+00 MO Center= 6.7D-02, -1.4D-02, -2.9D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.585807 2 N s 10 -0.202140 2 N s 11 0.192078 2 N s 2 0.162702 1 C s 3 -0.160331 1 C px 12 0.159508 2 N px Vector 4 Occ=2.000000D+00 E=-5.633281D-01 MO Center= -1.5D-01, 7.7D-02, -7.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.358880 2 N pz 18 0.277259 2 N pz 15 -0.274975 2 N s 19 -0.239572 3 H s 6 0.237506 1 C s 20 -0.223963 3 H s Vector 5 Occ=2.000000D+00 E=-4.063657D-01 MO Center= -1.4D-01, 8.2D-02, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.485298 2 N s 12 -0.308992 2 N px 16 -0.290204 2 N px 6 -0.278818 1 C s 5 0.183797 1 C pz Vector 6 Occ=2.000000D+00 E=-3.887177D-01 MO Center= 2.2D-02, 7.4D-03, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.381204 2 N py 17 0.378930 2 N py 4 0.287132 1 C py 8 0.212252 1 C py 12 0.174247 2 N px 16 0.173208 2 N px Vector 7 Occ=2.000000D+00 E=-3.020328D-01 MO Center= 7.2D-01, -3.0D-01, 3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.807787 1 C s 3 0.273835 1 C px 5 0.261858 1 C pz 16 -0.230886 2 N px 12 -0.214927 2 N px 15 -0.183203 2 N s Vector 8 Occ=0.000000D+00 E=-5.773912D-02 MO Center= 2.2D-01, -9.1D-02, -6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.768663 3 H s 15 -0.480974 2 N s 9 0.424246 1 C pz 5 0.302711 1 C pz 19 0.254303 3 H s 3 -0.233928 1 C px 7 -0.209995 1 C px 16 0.181131 2 N px 18 0.168921 2 N pz 6 -0.158713 1 C s Vector 9 Occ=0.000000D+00 E= 5.230860D-02 MO Center= 3.4D-01, -1.3D-01, 2.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.648783 1 C py 17 -0.549249 2 N py 4 0.398109 1 C py 13 -0.324923 2 N py 7 0.296556 1 C px 16 -0.251063 2 N px 3 0.181975 1 C px Vector 10 Occ=0.000000D+00 E= 8.074025D-02 MO Center= 2.0D-01, -8.2D-02, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.893655 3 H s 18 0.690468 2 N pz 15 -0.584896 2 N s 9 -0.528380 1 C pz 14 0.360902 2 N pz 16 -0.308078 2 N px 5 -0.238189 1 C pz Vector 11 Occ=0.000000D+00 E= 4.189045D-01 MO Center= 6.8D-01, -2.9D-01, 3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.493041 2 N s 6 2.386886 1 C s 7 -1.790583 1 C px 9 -1.083907 1 C pz 16 -0.845982 2 N px 8 0.804282 1 C py 18 -0.755396 2 N pz 17 0.376809 2 N py 20 -0.337960 3 H s 14 -0.179868 2 N pz Vector 12 Occ=0.000000D+00 E= 7.196261D-01 MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.956782 1 C py 4 0.945105 1 C py 7 -0.437344 1 C px 3 0.432007 1 C px Vector 13 Occ=0.000000D+00 E= 7.326670D-01 MO Center= 5.0D-01, -2.1D-01, 1.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.039060 1 C pz 5 0.974252 1 C pz 20 -0.491100 3 H s 7 0.291134 1 C px 3 -0.244964 1 C px 19 0.242619 3 H s 16 0.184919 2 N px 18 0.185728 2 N pz 15 0.166712 2 N s Vector 14 Occ=0.000000D+00 E= 7.710961D-01 MO Center= 1.8D-01, -7.1D-02, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.840229 3 H s 20 -0.743282 3 H s 3 0.690621 1 C px 15 0.603957 2 N s 16 0.602601 2 N px 6 -0.573763 1 C s 7 -0.319184 1 C px 4 -0.315881 1 C py 17 -0.272432 2 N py 18 0.230380 2 N pz Vector 15 Occ=0.000000D+00 E= 9.232677D-01 MO Center= 2.3D-01, -9.3D-02, -7.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424611 1 C s 20 -1.032870 3 H s 18 -0.806466 2 N pz 19 0.801173 3 H s 15 -0.774712 2 N s 16 -0.777802 2 N px 3 -0.698232 1 C px 5 -0.390474 1 C pz 17 0.344974 2 N py 4 0.314049 1 C py Vector 16 Occ=0.000000D+00 E= 1.098769D+00 MO Center= 1.4D-01, -4.7D-02, -7.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.271449 1 C s 16 -0.792835 2 N px 18 -0.590508 2 N pz 6 -0.451809 1 C s 12 0.448450 2 N px 17 0.354715 2 N py 14 0.325925 2 N pz 15 -0.273154 2 N s 7 -0.232084 1 C px 9 -0.228746 1 C pz Vector 17 Occ=0.000000D+00 E= 1.102974D+00 MO Center= -2.7D-01, 1.4D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.101224 2 N py 13 -0.945818 2 N py 16 0.503398 2 N px 8 -0.489439 1 C py 12 -0.432348 2 N px 7 -0.223712 1 C px center of mass -------------- x = 0.22914129 y = -0.07132799 z = -0.36426496 moments of inertia (a.u.) ------------------ 18.521169810963 8.009890117575 -12.510297458167 8.009890117575 32.813796959991 5.522958084827 -12.510297458167 5.522958084827 21.470638068329 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.064797 -1.579557 -1.579557 3.094316 1 0 1 0 0.016696 0.490065 0.490065 -0.963434 1 0 0 1 -0.986808 2.698004 2.698004 -6.382817 2 2 0 0 -10.040193 -9.844849 -9.844849 9.649504 2 1 1 0 0.612575 2.419019 2.419019 -4.225463 2 1 0 1 -1.020022 -3.075332 -3.075332 5.130641 2 0 2 0 -8.938674 -5.400889 -5.400889 1.863103 2 0 1 1 0.467418 1.439274 1.439274 -2.411129 2 0 0 2 -5.698204 -9.639207 -9.639207 13.580211 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.132509 -0.475137 0.332272 -0.143997 0.064213 -0.122906 2 N -0.528345 0.269542 -0.774923 0.108627 -0.047241 0.184324 3 H -0.002319 0.000596 -2.951989 0.035370 -0.016972 -0.061418 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.822347 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 297.5 Time prior to 1st pass: 297.5 #quartets = 3.072D+03 #integrals = 2.280D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8344758615 -1.17D+02 1.26D-02 5.95D-02 298.1 d= 0,ls=0.0,diis 2 -92.8418304386 -7.35D-03 5.58D-03 1.63D-02 298.1 d= 0,ls=0.0,diis 3 -92.8419303631 -9.99D-05 3.78D-03 1.49D-02 298.2 d= 0,ls=0.0,diis 4 -92.8433174230 -1.39D-03 1.23D-03 1.32D-03 298.2 d= 0,ls=0.0,diis 5 -92.8434851642 -1.68D-04 7.93D-05 2.38D-06 298.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8434856040 -4.40D-07 1.17D-05 3.40D-08 298.3 d= 0,ls=0.0,diis 7 -92.8434856117 -7.65D-09 2.67D-06 6.65D-10 298.3 Total DFT energy = -92.843485611670 One electron energy = -172.955744858231 Coulomb energy = 68.261473691880 Exchange-Corr. energy = -12.564654624052 Nuclear repulsion energy = 24.415440178732 Numeric. integr. density = 14.000000690501 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429078D+01 MO Center= -2.4D-01, 1.2D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984786 2 N s Vector 2 Occ=2.000000D+00 E=-1.016960D+01 MO Center= 5.5D-01, -2.3D-01, 2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984425 1 C s Vector 3 Occ=2.000000D+00 E=-9.913984D-01 MO Center= 7.0D-02, -1.9D-02, -2.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.594640 2 N s 10 -0.204450 2 N s 11 0.195081 2 N s 2 0.161259 1 C s Vector 4 Occ=2.000000D+00 E=-5.897165D-01 MO Center= -1.3D-01, 6.7D-02, -8.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.368718 2 N pz 15 -0.277035 2 N s 18 0.273766 2 N pz 19 -0.247806 3 H s 6 0.229847 1 C s 20 -0.197486 3 H s Vector 5 Occ=2.000000D+00 E=-3.983082D-01 MO Center= -1.1D-01, 6.3D-02, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.409611 2 N s 12 -0.326972 2 N px 16 -0.322050 2 N px 6 -0.233858 1 C s 5 0.171836 1 C pz 13 0.150569 2 N py Vector 6 Occ=2.000000D+00 E=-3.838688D-01 MO Center= 2.0D-02, 4.2D-03, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388202 2 N py 13 0.383776 2 N py 4 0.280788 1 C py 8 0.206942 1 C py 16 0.177198 2 N px 12 0.175178 2 N px Vector 7 Occ=2.000000D+00 E=-3.003887D-01 MO Center= 6.6D-01, -2.8D-01, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.817391 1 C s 5 0.304326 1 C pz 3 0.224836 1 C px 15 -0.218547 2 N s 16 -0.209990 2 N px 12 -0.190293 2 N px Vector 8 Occ=0.000000D+00 E=-4.485850D-02 MO Center= 2.2D-01, -9.0D-02, -5.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.703160 3 H s 15 -0.490692 2 N s 9 0.406679 1 C pz 3 -0.290689 1 C px 7 -0.281976 1 C px 5 0.259140 1 C pz 16 0.237522 2 N px 19 0.234586 3 H s 18 0.160644 2 N pz 12 0.154534 2 N px Vector 9 Occ=0.000000D+00 E= 4.817381D-02 MO Center= 3.2D-01, -1.3D-01, 6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.645612 1 C py 17 -0.540088 2 N py 4 0.402118 1 C py 13 -0.318430 2 N py 7 0.294698 1 C px 16 -0.246535 2 N px 3 0.183553 1 C px Vector 10 Occ=0.000000D+00 E= 9.832505D-02 MO Center= 1.8D-01, -7.4D-02, -9.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.089641 3 H s 15 -0.733333 2 N s 18 0.671876 2 N pz 9 -0.459936 1 C pz 16 -0.339925 2 N px 14 0.332038 2 N pz 7 0.207691 1 C px 5 -0.204719 1 C pz 17 0.162033 2 N py 12 -0.159581 2 N px Vector 11 Occ=0.000000D+00 E= 4.197768D-01 MO Center= 6.1D-01, -2.6D-01, 4.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.401862 2 N s 6 2.335415 1 C s 7 -1.588987 1 C px 9 -1.370155 1 C pz 18 -0.919861 2 N pz 16 -0.734093 2 N px 8 0.711312 1 C py 20 -0.357767 3 H s 17 0.325687 2 N py 14 -0.198395 2 N pz Vector 12 Occ=0.000000D+00 E= 7.252187D-01 MO Center= 5.7D-01, -2.4D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.959051 1 C py 4 0.946458 1 C py 7 -0.437776 1 C px 3 0.432028 1 C px Vector 13 Occ=0.000000D+00 E= 7.329505D-01 MO Center= 5.4D-01, -2.3D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.890699 1 C pz 9 -0.888446 1 C pz 7 0.536458 1 C px 3 -0.502210 1 C px 8 -0.253957 1 C py 4 0.238347 1 C py 18 0.194719 2 N pz 20 -0.166375 3 H s Vector 14 Occ=0.000000D+00 E= 8.165835D-01 MO Center= 1.1D-01, -4.1D-02, -6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.842154 3 H s 6 -0.742609 1 C s 20 -0.667591 3 H s 3 0.611176 1 C px 16 0.603989 2 N px 15 0.582487 2 N s 18 0.440906 2 N pz 5 0.361463 1 C pz 4 -0.275290 1 C py 17 -0.271194 2 N py Vector 15 Occ=0.000000D+00 E= 8.902363D-01 MO Center= 2.2D-01, -9.5D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.177897 1 C s 20 -1.035024 3 H s 19 0.853410 3 H s 18 -0.790220 2 N pz 15 -0.704148 2 N s 16 -0.651986 2 N px 3 -0.638500 1 C px 5 -0.455442 1 C pz 17 0.289532 2 N py 4 0.286798 1 C py Vector 16 Occ=0.000000D+00 E= 1.099153D+00 MO Center= -2.3D-01, 1.2D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.095087 2 N py 13 -0.947181 2 N py 16 0.499822 2 N px 8 -0.478558 1 C py 12 -0.432323 2 N px 7 -0.218450 1 C px Vector 17 Occ=0.000000D+00 E= 1.102397D+00 MO Center= 3.0D-02, 1.5D-03, -6.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.147186 1 C s 16 -0.900320 2 N px 12 0.612571 2 N px 17 0.406754 2 N py 18 -0.406106 2 N pz 6 -0.402710 1 C s 9 -0.369322 1 C pz 13 -0.277666 2 N py 15 -0.246753 2 N s 5 0.197119 1 C pz center of mass -------------- x = 0.22539525 y = -0.07667699 z = -0.32851658 moments of inertia (a.u.) ------------------ 22.850263758574 6.425255848023 -14.160243659679 6.425255848023 34.374531329378 6.259415499318 -14.160243659679 6.259415499318 17.262120224153 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.049308 -1.546453 -1.546453 3.043598 1 0 1 0 0.011789 0.523734 0.523734 -1.035679 1 0 0 1 -1.047680 2.426106 2.426106 -5.899892 2 2 0 0 -9.660377 -8.771390 -8.771390 7.882402 2 1 1 0 0.459201 1.952540 1.952540 -3.445880 2 1 0 1 -1.121275 -3.602095 -3.602095 6.082915 2 0 2 0 -8.830132 -5.171960 -5.171960 1.513787 2 0 1 1 0.507834 1.648854 1.648854 -2.789874 2 0 0 2 -5.986057 -10.878146 -10.878146 15.770235 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.036392 -0.438090 0.530350 -0.090251 0.040032 -0.113892 2 N -0.453202 0.227486 -0.875706 0.058266 -0.024896 0.166366 3 H -0.002341 0.000458 -2.952046 0.031985 -0.015136 -0.052474 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.843486 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 298.5 Time prior to 1st pass: 298.5 #quartets = 3.071D+03 #integrals = 2.279D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608130 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8532063584 -1.17D+02 9.98D-03 3.74D-02 298.8 d= 0,ls=0.0,diis 2 -92.8578861314 -4.68D-03 4.65D-03 1.11D-02 298.9 d= 0,ls=0.0,diis 3 -92.8577801562 1.06D-04 3.24D-03 1.16D-02 298.9 d= 0,ls=0.0,diis 4 -92.8589011130 -1.12D-03 9.17D-04 7.22D-04 299.0 d= 0,ls=0.0,diis 5 -92.8589942938 -9.32D-05 5.92D-05 1.25D-06 299.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8589945255 -2.32D-07 8.16D-06 1.53D-08 299.1 d= 0,ls=0.0,diis 7 -92.8589945292 -3.75D-09 1.82D-06 3.05D-10 299.1 Total DFT energy = -92.858994529202 One electron energy = -172.731905542061 Coulomb energy = 68.152544004227 Exchange-Corr. energy = -12.564133710156 Nuclear repulsion energy = 24.284500718786 Numeric. integr. density = 14.000000207802 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429053D+01 MO Center= -2.0D-01, 1.0D-01, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984722 2 N s Vector 2 Occ=2.000000D+00 E=-1.016968D+01 MO Center= 4.7D-01, -2.0D-01, 3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984453 1 C s Vector 3 Occ=2.000000D+00 E=-9.786236D-01 MO Center= 6.3D-02, -1.8D-02, -2.8D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600147 2 N s 10 -0.206579 2 N s 11 0.198689 2 N s 5 -0.161868 1 C pz 2 0.160228 1 C s Vector 4 Occ=2.000000D+00 E=-6.122646D-01 MO Center= -1.1D-01, 5.7D-02, -8.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.376200 2 N pz 18 0.273459 2 N pz 15 -0.271094 2 N s 19 -0.253663 3 H s 6 0.216150 1 C s 20 -0.176169 3 H s Vector 5 Occ=2.000000D+00 E=-3.906000D-01 MO Center= -8.6D-02, 5.0D-02, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.349334 2 N px 12 0.344543 2 N px 15 -0.339491 2 N s 6 0.198574 1 C s 3 0.184014 1 C px 17 -0.160829 2 N py 13 -0.158651 2 N py 7 0.151267 1 C px Vector 6 Occ=2.000000D+00 E=-3.794576D-01 MO Center= 1.2D-02, 5.8D-03, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.396008 2 N py 13 0.386082 2 N py 4 0.274884 1 C py 8 0.202010 1 C py 16 0.181216 2 N px 12 0.176675 2 N px Vector 7 Occ=2.000000D+00 E=-2.996454D-01 MO Center= 5.7D-01, -2.4D-01, 6.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.823749 1 C s 5 0.333893 1 C pz 15 -0.250731 2 N s 16 -0.184415 2 N px 3 0.172213 1 C px 12 -0.163824 2 N px 9 0.162693 1 C pz 1 -0.151579 1 C s Vector 8 Occ=0.000000D+00 E=-3.106451D-02 MO Center= 1.9D-01, -7.6D-02, -3.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.665149 3 H s 15 -0.493360 2 N s 9 0.363521 1 C pz 7 -0.349270 1 C px 3 -0.333184 1 C px 16 0.285914 2 N px 19 0.217114 3 H s 5 0.196611 1 C pz 12 0.181829 2 N px 18 0.176344 2 N pz Vector 9 Occ=0.000000D+00 E= 4.445912D-02 MO Center= 2.9D-01, -1.2D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.642346 1 C py 17 -0.530830 2 N py 4 0.405232 1 C py 13 -0.312578 2 N py 7 0.293947 1 C px 16 -0.242920 2 N px 3 0.185441 1 C px Vector 10 Occ=0.000000D+00 E= 1.083927D-01 MO Center= 1.4D-01, -6.1D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.209742 3 H s 15 -0.832312 2 N s 18 0.643018 2 N pz 9 -0.390390 1 C pz 16 -0.354207 2 N px 14 0.302571 2 N pz 7 0.261959 1 C px 5 -0.190119 1 C pz 12 -0.169105 2 N px 17 0.167619 2 N py Vector 11 Occ=0.000000D+00 E= 4.202132D-01 MO Center= 5.2D-01, -2.2D-01, 5.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.328201 2 N s 6 2.300486 1 C s 9 -1.627134 1 C pz 7 -1.350037 1 C px 18 -1.058680 2 N pz 16 -0.611158 2 N px 8 0.603816 1 C py 20 -0.387430 3 H s 17 0.270580 2 N py 14 -0.205704 2 N pz Vector 12 Occ=0.000000D+00 E= 7.301022D-01 MO Center= 4.9D-01, -2.1D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960339 1 C py 4 0.947105 1 C py 7 -0.439580 1 C px 3 0.433513 1 C px Vector 13 Occ=0.000000D+00 E= 7.304408D-01 MO Center= 4.7D-01, -2.0D-01, 3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.803624 1 C pz 9 -0.697993 1 C pz 7 0.670425 1 C px 3 -0.605492 1 C px 8 -0.312955 1 C py 4 0.284146 1 C py 18 0.239694 2 N pz 19 -0.162101 3 H s Vector 14 Occ=0.000000D+00 E= 8.391836D-01 MO Center= 2.4D-01, -1.0D-01, -7.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.989480 3 H s 6 0.929303 1 C s 19 0.848442 3 H s 18 -0.720828 2 N pz 3 -0.619785 1 C px 15 -0.618326 2 N s 16 -0.532697 2 N px 5 -0.481557 1 C pz 9 -0.298737 1 C pz 4 0.279485 1 C py Vector 15 Occ=0.000000D+00 E= 8.704994D-01 MO Center= 1.3D-01, -5.1D-02, -4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929599 1 C s 19 -0.811944 3 H s 16 -0.555832 2 N px 18 -0.545388 2 N pz 5 -0.542049 1 C pz 15 -0.535881 2 N s 20 0.535249 3 H s 3 -0.511683 1 C px 2 -0.272512 1 C s 12 0.264474 2 N px Vector 16 Occ=0.000000D+00 E= 1.095922D+00 MO Center= -2.0D-01, 9.9D-02, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.088905 2 N py 13 -0.947610 2 N py 16 0.498282 2 N px 8 -0.468053 1 C py 12 -0.433627 2 N px 7 -0.214187 1 C px Vector 17 Occ=0.000000D+00 E= 1.101878D+00 MO Center= -1.1D-01, 6.3D-02, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.983146 2 N px 2 0.916528 1 C s 12 0.757817 2 N px 17 0.447849 2 N py 9 -0.432160 1 C pz 13 -0.345926 2 N py 6 -0.312654 1 C s 18 -0.236502 2 N pz 5 0.229930 1 C pz 15 -0.209170 2 N s center of mass -------------- x = 0.19759541 y = -0.06802175 z = -0.27418851 moments of inertia (a.u.) ------------------ 27.619355239182 4.695129027239 -14.307149473875 4.695129027239 36.053800263397 6.327831357723 -14.307149473875 6.327831357723 12.622825900218 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028150 -1.348048 -1.348048 2.667947 1 0 1 0 0.003413 0.461051 0.461051 -0.918688 1 0 0 1 -1.100620 2.032696 2.032696 -5.166012 2 2 0 0 -9.290342 -7.540872 -7.540872 5.791402 2 1 1 0 0.307185 1.418081 1.418081 -2.528976 2 1 0 1 -1.081207 -3.753115 -3.753115 6.425024 2 0 2 0 -8.733523 -4.921526 -4.921526 1.109528 2 0 1 1 0.487284 1.699917 1.699917 -2.912550 2 0 0 2 -6.298218 -12.198818 -12.198818 18.099419 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.891358 -0.376880 0.728823 -0.048104 0.021233 -0.090703 2 N -0.382525 0.191721 -0.941003 0.022543 -0.009171 0.133259 3 H -0.002530 0.000545 -2.951934 0.025560 -0.012062 -0.042556 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.858995 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 299.3 Time prior to 1st pass: 299.3 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607482 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8663328669 -1.17D+02 7.46D-03 2.08D-02 299.5 d= 0,ls=0.0,diis 2 -92.8690230478 -2.69D-03 3.63D-03 6.34D-03 299.5 d= 0,ls=0.0,diis 3 -92.8688594908 1.64D-04 2.56D-03 7.56D-03 299.5 d= 0,ls=0.0,diis 4 -92.8696133865 -7.54D-04 6.34D-04 3.38D-04 299.6 d= 0,ls=0.0,diis 5 -92.8696574189 -4.40D-05 4.49D-05 6.54D-07 299.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8696575406 -1.22D-07 6.70D-06 9.61D-09 299.7 d= 0,ls=0.0,diis 7 -92.8696575430 -2.41D-09 1.51D-06 2.25D-10 299.7 Total DFT energy = -92.869657543043 One electron energy = -172.475908718245 Coulomb energy = 68.025759576727 Exchange-Corr. energy = -12.560527123872 Nuclear repulsion energy = 24.141018722347 Numeric. integr. density = 13.999999108255 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429097D+01 MO Center= -1.6D-01, 8.3D-02, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984662 2 N s Vector 2 Occ=2.000000D+00 E=-1.017029D+01 MO Center= 3.8D-01, -1.6D-01, 4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984501 1 C s Vector 3 Occ=2.000000D+00 E=-9.669851D-01 MO Center= 5.2D-02, -1.3D-02, -2.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603860 2 N s 10 -0.208405 2 N s 11 0.202199 2 N s 5 -0.175984 1 C pz 2 0.159250 1 C s Vector 4 Occ=2.000000D+00 E=-6.302943D-01 MO Center= -8.9D-02, 4.7D-02, -8.4D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381030 2 N pz 18 0.276122 2 N pz 15 -0.263331 2 N s 19 -0.256923 3 H s 6 0.201531 1 C s 20 -0.159549 3 H s Vector 5 Occ=2.000000D+00 E=-3.832496D-01 MO Center= -6.2D-02, 3.9D-02, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.371653 2 N px 12 0.360184 2 N px 15 -0.270723 2 N s 3 0.213552 1 C px 17 -0.171973 2 N py 6 0.166498 1 C s 7 0.166641 1 C px 13 -0.166693 2 N py Vector 6 Occ=2.000000D+00 E=-3.755506D-01 MO Center= 5.3D-03, 8.4D-03, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.402201 2 N py 13 0.387889 2 N py 4 0.269603 1 C py 8 0.197725 1 C py 16 0.185263 2 N px 12 0.178671 2 N px Vector 7 Occ=2.000000D+00 E=-2.997381D-01 MO Center= 4.5D-01, -1.9D-01, 7.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.828689 1 C s 5 0.350281 1 C pz 15 -0.279901 2 N s 9 0.171305 1 C pz 1 -0.156901 1 C s 16 -0.154109 2 N px Vector 8 Occ=0.000000D+00 E=-1.556490D-02 MO Center= 1.5D-01, -5.7D-02, -2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.645236 3 H s 15 -0.490748 2 N s 7 -0.410847 1 C px 3 -0.360255 1 C px 16 0.329864 2 N px 9 0.304914 1 C pz 12 0.205643 2 N px 18 0.201472 2 N pz 19 0.198517 3 H s 8 0.191765 1 C py Vector 9 Occ=0.000000D+00 E= 4.116367D-02 MO Center= 2.4D-01, -9.4D-02, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.638717 1 C py 17 -0.521813 2 N py 4 0.407552 1 C py 13 -0.307475 2 N py 7 0.294212 1 C px 16 -0.240365 2 N px 3 0.187731 1 C px Vector 10 Occ=0.000000D+00 E= 1.100360D-01 MO Center= 1.1D-01, -4.6D-02, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.274724 3 H s 15 -0.889767 2 N s 18 0.614719 2 N pz 16 -0.349605 2 N px 9 -0.309135 1 C pz 7 0.304624 1 C px 14 0.275338 2 N pz 5 -0.185473 1 C pz 12 -0.172890 2 N px 17 0.166112 2 N py Vector 11 Occ=0.000000D+00 E= 4.198347D-01 MO Center= 4.2D-01, -1.8D-01, 6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.278925 1 C s 15 -2.273846 2 N s 9 -1.842208 1 C pz 18 -1.174339 2 N pz 7 -1.078661 1 C px 8 0.481662 1 C py 16 -0.483638 2 N px 20 -0.420110 3 H s 17 0.213089 2 N py 14 -0.205516 2 N pz Vector 12 Occ=0.000000D+00 E= 7.244456D-01 MO Center= 3.7D-01, -1.6D-01, 2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.775646 1 C pz 7 0.679185 1 C px 3 -0.580328 1 C px 9 -0.489379 1 C pz 19 -0.391943 3 H s 18 0.352076 2 N pz 20 0.336053 3 H s 8 -0.316880 1 C py 4 0.273706 1 C py 6 -0.266391 1 C s Vector 13 Occ=0.000000D+00 E= 7.341550D-01 MO Center= 4.0D-01, -1.7D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960801 1 C py 4 0.947018 1 C py 7 -0.442565 1 C px 3 0.436217 1 C px Vector 14 Occ=0.000000D+00 E= 7.853243D-01 MO Center= 2.4D-01, -1.0D-01, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.915881 3 H s 19 -0.797942 3 H s 3 0.680385 1 C px 6 -0.635183 1 C s 18 0.568027 2 N pz 15 0.451489 2 N s 7 -0.448440 1 C px 5 0.376031 1 C pz 16 0.375743 2 N px 9 0.313133 1 C pz Vector 15 Occ=0.000000D+00 E= 9.199506D-01 MO Center= 1.9D-01, -7.4D-02, -3.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.137294 1 C s 19 -0.720436 3 H s 5 -0.672697 1 C pz 18 -0.587690 2 N pz 15 -0.497450 2 N s 16 -0.494788 2 N px 2 -0.488976 1 C s 3 -0.415532 1 C px 20 0.382669 3 H s 12 0.271584 2 N px Vector 16 Occ=0.000000D+00 E= 1.093233D+00 MO Center= -1.6D-01, 8.1D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.082687 2 N py 13 -0.947132 2 N py 16 0.498706 2 N px 8 -0.458203 1 C py 12 -0.436267 2 N px 7 -0.211059 1 C px Vector 17 Occ=0.000000D+00 E= 1.098546D+00 MO Center= -1.8D-01, 9.2D-02, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.021316 2 N px 12 -0.841951 2 N px 2 -0.699025 1 C s 17 -0.469327 2 N py 9 0.410332 1 C pz 13 0.387310 2 N py 6 0.244464 1 C s 5 -0.228842 1 C pz 7 -0.200958 1 C px 15 0.164486 2 N s center of mass -------------- x = 0.16078943 y = -0.05207309 z = -0.21310639 moments of inertia (a.u.) ------------------ 32.266622417208 3.021588184227 -12.959870483605 3.021588184227 37.713794944350 5.714543724764 -12.959870483605 5.714543724764 8.136530252115 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.009592 -1.090142 -1.090142 2.170692 1 0 1 0 -0.005017 0.349096 0.349096 -0.703209 1 0 0 1 -1.142540 1.599269 1.599269 -4.341077 2 2 0 0 -8.984928 -6.364937 -6.364937 3.744946 2 1 1 0 0.178754 0.901277 0.901277 -1.623800 2 1 0 1 -0.923101 -3.471838 -3.471838 6.020575 2 0 2 0 -8.658856 -4.683890 -4.683890 0.708924 2 0 1 1 0.414622 1.561338 1.561338 -2.708053 2 0 0 2 -6.573638 -13.484865 -13.484865 20.396091 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.718067 -0.299500 0.910508 -0.019098 0.008295 -0.060810 2 N -0.305010 0.156169 -0.978866 0.000631 0.000492 0.094890 3 H -0.002640 0.000606 -2.952066 0.018466 -0.008787 -0.034079 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.869658 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 299.9 Time prior to 1st pass: 299.9 #quartets = 3.071D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607482 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8755980944 -1.17D+02 4.96D-03 9.16D-03 300.1 d= 0,ls=0.0,diis 2 -92.8768441024 -1.25D-03 2.44D-03 2.61D-03 300.2 d= 0,ls=0.0,diis 3 -92.8767214357 1.23D-04 1.74D-03 3.65D-03 300.2 d= 0,ls=0.0,diis 4 -92.8770912711 -3.70D-04 3.81D-04 1.20D-04 300.3 d= 0,ls=0.0,diis 5 -92.8771069878 -1.57D-05 3.04D-05 2.79D-07 300.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8771070388 -5.10D-08 4.88D-06 5.48D-09 300.3 d= 0,ls=0.0,diis 7 -92.8771070401 -1.30D-09 9.14D-07 8.56D-11 300.4 Total DFT energy = -92.877107040105 One electron energy = -172.322395909063 Coulomb energy = 67.948966879705 Exchange-Corr. energy = -12.559452965510 Nuclear repulsion energy = 24.055774954762 Numeric. integr. density = 14.000000217337 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429133D+01 MO Center= -9.5D-02, 5.4D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984618 2 N s Vector 2 Occ=2.000000D+00 E=-1.017077D+01 MO Center= 3.0D-01, -1.2D-01, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984563 1 C s Vector 3 Occ=2.000000D+00 E=-9.578242D-01 MO Center= 5.8D-02, -1.5D-02, -2.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607420 2 N s 10 -0.210185 2 N s 11 0.205468 2 N s 5 -0.185263 1 C pz 2 0.158051 1 C s Vector 4 Occ=2.000000D+00 E=-6.466147D-01 MO Center= -5.0D-02, 3.0D-02, -8.5D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.384421 2 N pz 18 0.280443 2 N pz 19 -0.259335 3 H s 15 -0.253475 2 N s 6 0.186172 1 C s Vector 5 Occ=2.000000D+00 E=-3.768148D-01 MO Center= -1.7D-02, 2.1D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.389118 2 N px 12 0.372837 2 N px 3 0.236275 1 C px 15 -0.190563 2 N s 17 -0.184852 2 N py 7 0.177205 1 C px 13 -0.177138 2 N py Vector 6 Occ=2.000000D+00 E=-3.728390D-01 MO Center= 2.3D-02, 2.0D-03, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.405777 2 N py 13 0.388163 2 N py 4 0.264134 1 C py 8 0.192777 1 C py 16 0.191980 2 N px 12 0.183646 2 N px Vector 7 Occ=2.000000D+00 E=-3.002619D-01 MO Center= 3.5D-01, -1.4D-01, 8.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.835484 1 C s 5 0.354750 1 C pz 15 -0.309135 2 N s 9 0.174206 1 C pz 1 -0.162327 1 C s Vector 8 Occ=0.000000D+00 E= 4.640158D-03 MO Center= 1.2D-01, -4.4D-02, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.612404 3 H s 7 -0.474652 1 C px 15 -0.465797 2 N s 16 0.385182 2 N px 3 -0.374905 1 C px 9 0.239758 1 C pz 12 0.233384 2 N px 8 0.226939 1 C py 18 0.212761 2 N pz 17 -0.180134 2 N py Vector 9 Occ=0.000000D+00 E= 3.891733D-02 MO Center= 2.0D-01, -7.6D-02, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634161 1 C py 17 -0.512700 2 N py 4 0.407836 1 C py 13 -0.301907 2 N py 7 0.300034 1 C px 16 -0.242570 2 N px 3 0.192956 1 C px Vector 10 Occ=0.000000D+00 E= 1.046200D-01 MO Center= 7.4D-02, -3.2D-02, -1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.327064 3 H s 15 -0.936898 2 N s 18 0.604675 2 N pz 7 0.313909 1 C px 16 -0.305854 2 N px 14 0.252036 2 N pz 9 -0.208032 1 C pz 5 -0.183067 1 C pz 12 -0.158963 2 N px 8 -0.150574 1 C py Vector 11 Occ=0.000000D+00 E= 4.188754D-01 MO Center= 3.3D-01, -1.4D-01, 6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.275994 1 C s 15 -2.239347 2 N s 9 -2.010887 1 C pz 18 -1.271189 2 N pz 7 -0.782998 1 C px 20 -0.461569 3 H s 16 -0.356088 2 N px 8 0.350568 1 C py 14 -0.200070 2 N pz 17 0.155903 2 N py Vector 12 Occ=0.000000D+00 E= 7.044974D-01 MO Center= 2.4D-01, -1.0D-01, -5.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.795961 1 C pz 20 0.797366 3 H s 19 -0.766109 3 H s 18 0.516038 2 N pz 6 -0.396040 1 C s 7 0.356975 1 C px 15 0.327962 2 N s 2 -0.269295 1 C s 9 -0.255574 1 C pz 3 -0.252983 1 C px Vector 13 Occ=0.000000D+00 E= 7.373988D-01 MO Center= 3.1D-01, -1.3D-01, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.957087 1 C py 4 0.943180 1 C py 7 -0.452812 1 C px 3 0.446233 1 C px Vector 14 Occ=0.000000D+00 E= 7.505131D-01 MO Center= 2.5D-01, -1.0D-01, 2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.879200 1 C px 7 -0.813925 1 C px 20 0.553487 3 H s 19 -0.462371 3 H s 4 -0.415505 1 C py 8 0.388302 1 C py 9 0.325932 1 C pz 6 -0.277140 1 C s 18 0.260434 2 N pz 15 0.194718 2 N s Vector 15 Occ=0.000000D+00 E= 9.604031D-01 MO Center= 2.3D-01, -9.1D-02, 3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.301924 1 C s 5 -0.737972 1 C pz 2 -0.727705 1 C s 19 -0.624698 3 H s 18 -0.568385 2 N pz 15 -0.437141 2 N s 16 -0.384228 2 N px 3 -0.296673 1 C px 20 0.261822 3 H s 14 -0.251051 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091039D+00 MO Center= -9.3D-02, 5.4D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.073967 2 N py 13 -0.943027 2 N py 16 0.508107 2 N px 8 -0.449431 1 C py 12 -0.446158 2 N px 7 -0.212632 1 C px Vector 17 Occ=0.000000D+00 E= 1.094147D+00 MO Center= -1.5D-01, 8.4D-02, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.041197 2 N px 12 -0.892741 2 N px 2 -0.490228 1 C s 17 -0.492130 2 N py 13 0.422141 2 N py 9 0.325668 1 C pz 7 -0.320045 1 C px 5 -0.192575 1 C pz 6 0.190289 1 C s 8 0.154636 1 C py center of mass -------------- x = 0.15868053 y = -0.04833948 z = -0.16645589 moments of inertia (a.u.) ------------------ 36.134576134418 1.607766323665 -10.366365327821 1.607766323665 39.033814226828 4.554316129824 -10.366365327821 4.554316129824 4.330505437106 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.017769 -1.079859 -1.079859 2.141949 1 0 1 0 -0.003191 0.324782 0.324782 -0.652755 1 0 0 1 -1.172641 1.269227 1.269227 -3.711096 2 2 0 0 -8.762437 -5.454944 -5.454944 2.147451 2 1 1 0 0.087849 0.497649 0.497649 -0.907450 2 1 0 1 -0.683163 -2.756706 -2.756706 4.830249 2 0 2 0 -8.600018 -4.494689 -4.494689 0.389359 2 0 1 1 0.307746 1.238406 1.238406 -2.169066 2 0 0 2 -6.759895 -14.582920 -14.582920 22.405944 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.566183 -0.229126 1.048255 -0.003882 0.001505 -0.033557 2 N -0.178911 0.103071 -1.006909 -0.006999 0.003876 0.057092 3 H -0.002776 0.000504 -2.952263 0.010881 -0.005381 -0.023534 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.877107 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 300.6 Time prior to 1st pass: 300.6 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607482 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8811138812 -1.17D+02 2.57D-03 2.32D-03 300.9 d= 0,ls=0.0,diis 2 -92.8815057213 -3.92D-04 9.89D-04 3.06D-04 300.9 d= 0,ls=0.0,diis 3 -92.8814630394 4.27D-05 7.46D-04 7.26D-04 301.0 d= 0,ls=0.0,diis 4 -92.8815363091 -7.33D-05 1.49D-04 1.76D-05 301.0 d= 0,ls=0.0,diis 5 -92.8815385996 -2.29D-06 1.62D-05 9.18D-08 301.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8815386146 -1.50D-08 2.81D-06 2.05D-09 301.1 d= 0,ls=0.0,diis 7 -92.8815386150 -4.53D-10 2.92D-07 9.83D-12 301.1 Total DFT energy = -92.881538615039 One electron energy = -172.433536655196 Coulomb energy = 68.004858851079 Exchange-Corr. energy = -12.566530584679 Nuclear repulsion energy = 24.113669773757 Numeric. integr. density = 14.000001009551 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429084D+01 MO Center= 9.4D-03, 1.0D-02, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984600 2 N s Vector 2 Occ=2.000000D+00 E=-1.016980D+01 MO Center= 2.4D-01, -9.4D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984624 1 C s Vector 3 Occ=2.000000D+00 E=-9.537723D-01 MO Center= 9.2D-02, -2.9D-02, -2.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.610947 2 N s 10 -0.211857 2 N s 11 0.208042 2 N s 5 -0.191365 1 C pz 2 0.157083 1 C s Vector 4 Occ=2.000000D+00 E=-6.609439D-01 MO Center= 1.3D-02, 3.5D-03, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.387584 2 N pz 18 0.283819 2 N pz 19 -0.261939 3 H s 15 -0.243965 2 N s 6 0.171722 1 C s Vector 5 Occ=2.000000D+00 E=-3.733597D-01 MO Center= 6.0D-02, -1.1D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.394693 2 N px 12 0.376122 2 N px 3 0.247754 1 C px 17 -0.209340 2 N py 13 -0.199500 2 N py 7 0.179870 1 C px Vector 6 Occ=2.000000D+00 E=-3.725500D-01 MO Center= 7.7D-02, -2.0D-02, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.400444 2 N py 13 0.381546 2 N py 4 0.255713 1 C py 16 0.211468 2 N px 12 0.201489 2 N px 8 0.184392 1 C py Vector 7 Occ=2.000000D+00 E=-3.001386D-01 MO Center= 2.8D-01, -1.1D-01, 8.9D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844400 1 C s 5 0.353185 1 C pz 15 -0.333926 2 N s 9 0.173414 1 C pz 1 -0.166873 1 C s Vector 8 Occ=0.000000D+00 E= 2.983530D-02 MO Center= 1.4D-01, -4.8D-02, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.557462 1 C px 16 -0.461749 2 N px 20 -0.444127 3 H s 3 0.384424 1 C px 15 0.330508 2 N s 8 -0.296887 1 C py 12 -0.269672 2 N px 17 0.241588 2 N py 4 -0.203475 1 C py 9 -0.161269 1 C pz Vector 9 Occ=0.000000D+00 E= 3.919023D-02 MO Center= 1.8D-01, -6.8D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622259 1 C py 17 -0.499347 2 N py 4 0.400051 1 C py 7 0.328605 1 C px 13 -0.292297 2 N py 16 -0.263697 2 N px 3 0.211261 1 C px 12 -0.154358 2 N px Vector 10 Occ=0.000000D+00 E= 9.388183D-02 MO Center= 3.0D-02, -1.5D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.424896 3 H s 15 -1.011658 2 N s 18 0.633902 2 N pz 14 0.238053 2 N pz 7 0.224728 1 C px 5 -0.176762 1 C pz 16 -0.166991 2 N px 19 0.154642 3 H s Vector 11 Occ=0.000000D+00 E= 4.181470D-01 MO Center= 2.7D-01, -1.0D-01, 7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.300202 1 C s 15 -2.238374 2 N s 9 -2.139574 1 C pz 18 -1.342892 2 N pz 20 -0.495072 3 H s 7 -0.457888 1 C px 16 -0.225857 2 N px 8 0.208634 1 C py 14 -0.190480 2 N pz Vector 12 Occ=0.000000D+00 E= 6.752519D-01 MO Center= 1.3D-01, -6.1D-02, -8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.960291 3 H s 19 0.889383 3 H s 5 -0.735851 1 C pz 18 -0.513719 2 N pz 6 0.351852 1 C s 2 0.315927 1 C s 15 -0.306418 2 N s 9 0.165746 1 C pz Vector 13 Occ=0.000000D+00 E= 7.395242D-01 MO Center= 2.5D-01, -9.8D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.935818 1 C py 4 0.922853 1 C py 7 -0.494188 1 C px 3 0.487341 1 C px Vector 14 Occ=0.000000D+00 E= 7.412267D-01 MO Center= 2.4D-01, -9.1D-02, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.911675 1 C px 7 -0.910701 1 C px 4 -0.483101 1 C py 8 0.484265 1 C py 9 0.215530 1 C pz 20 0.174980 3 H s Vector 15 Occ=0.000000D+00 E= 9.866993D-01 MO Center= 2.5D-01, -9.7D-02, 6.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.442745 1 C s 2 -0.926619 1 C s 5 -0.766551 1 C pz 18 -0.572902 2 N pz 19 -0.535846 3 H s 15 -0.392461 2 N s 14 -0.214804 2 N pz 16 -0.214604 2 N px 9 0.196888 1 C pz 3 -0.170245 1 C px Vector 16 Occ=0.000000D+00 E= 1.089751D+00 MO Center= 1.0D-02, 9.8D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.050097 2 N py 13 -0.922670 2 N py 16 0.554534 2 N px 12 -0.487242 2 N px 8 -0.439198 1 C py 7 -0.231931 1 C px Vector 17 Occ=0.000000D+00 E= 1.090453D+00 MO Center= -3.5D-02, 3.4D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.040146 2 N px 12 -0.910262 2 N px 17 -0.550100 2 N py 13 0.481416 2 N py 7 -0.404252 1 C px 2 -0.234495 1 C s 8 0.216301 1 C py 9 0.182213 1 C pz center of mass -------------- x = 0.21153304 y = -0.06933348 z = -0.15278033 moments of inertia (a.u.) ------------------ 38.582320640056 0.575979322700 -6.740730536719 0.575979322700 39.612712598557 2.965537997936 -6.740730536719 2.965537997936 1.546774094210 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.066957 -1.461181 -1.461181 2.855406 1 0 1 0 0.016909 0.476540 0.476540 -0.936172 1 0 0 1 -1.190057 1.168183 1.168183 -3.526422 2 2 0 0 -8.616221 -4.932417 -4.932417 1.248613 2 1 1 0 0.035084 0.260575 0.260575 -0.486066 2 1 0 1 -0.397034 -1.667569 -1.667569 2.938103 2 0 2 0 -8.547398 -4.370708 -4.370708 0.194018 2 0 1 1 0.182353 0.761366 0.761366 -1.340379 2 0 0 2 -6.859688 -15.329793 -15.329793 23.799898 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.455782 -0.178612 1.118318 -0.001241 0.000296 -0.023176 2 N 0.017652 0.019289 -1.040561 -0.002570 0.001860 0.032441 3 H -0.002854 0.000479 -2.952408 0.003811 -0.002156 -0.009265 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881539 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 301.3 Time prior to 1st pass: 301.3 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301426 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607482 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826022838 -1.17D+02 1.07D-03 3.74D-04 302.4 d= 0,ls=0.0,diis 2 -92.8826793584 -7.71D-05 1.27D-04 5.26D-06 302.5 d= 0,ls=0.0,diis 3 -92.8826801893 -8.31D-07 7.77D-05 2.84D-06 302.5 d= 0,ls=0.0,diis 4 -92.8826803198 -1.30D-07 3.86D-05 1.89D-06 302.6 d= 0,ls=0.0,diis 5 -92.8826805258 -2.06D-07 3.62D-06 6.51D-09 302.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826805269 -1.02D-09 7.91D-07 3.75D-10 302.6 d= 0,ls=0.0,diis 7 -92.8826805269 -5.39D-11 1.02D-07 1.80D-12 302.7 Total DFT energy = -92.882680526911 One electron energy = -172.367283617491 Coulomb energy = 67.968888351425 Exchange-Corr. energy = -12.566808342646 Nuclear repulsion energy = 24.082523081801 Numeric. integr. density = 14.000001653615 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429077D+01 MO Center= 5.5D-02, -1.8D-02, -5.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984592 2 N s Vector 2 Occ=2.000000D+00 E=-1.017131D+01 MO Center= 1.2D-01, -4.0D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984648 1 C s Vector 3 Occ=2.000000D+00 E=-9.514896D-01 MO Center= 7.2D-02, -2.4D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612972 2 N s 10 -0.212497 2 N s 11 0.208865 2 N s 5 -0.192923 1 C pz 2 0.155801 1 C s Vector 4 Occ=2.000000D+00 E=-6.664779D-01 MO Center= 3.8D-02, -1.3D-02, -8.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.390202 2 N pz 18 0.284501 2 N pz 19 -0.263176 3 H s 15 -0.237515 2 N s 6 0.170790 1 C s Vector 5 Occ=2.000000D+00 E=-3.715989D-01 MO Center= 7.4D-02, -2.5D-02, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.449842 2 N px 12 0.427385 2 N px 3 0.284940 1 C px 7 0.206044 1 C px Vector 6 Occ=2.000000D+00 E=-3.715989D-01 MO Center= 7.4D-02, -2.5D-02, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.450542 2 N py 13 0.428050 2 N py 4 0.285384 1 C py 8 0.206365 1 C py Vector 7 Occ=2.000000D+00 E=-3.012186D-01 MO Center= 1.4D-01, -4.6D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845306 1 C s 5 0.353998 1 C pz 15 -0.340052 2 N s 9 0.173820 1 C pz 1 -0.168227 1 C s 18 -0.153176 2 N pz 14 -0.150647 2 N pz Vector 8 Occ=0.000000D+00 E= 3.724032D-02 MO Center= 1.0D-01, -3.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.688782 1 C px 16 -0.551219 2 N px 3 0.445154 1 C px 12 -0.323611 2 N px Vector 9 Occ=0.000000D+00 E= 3.724033D-02 MO Center= 1.0D-01, -3.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.689895 1 C py 17 -0.552094 2 N py 4 0.445869 1 C py 13 -0.324127 2 N py Vector 10 Occ=0.000000D+00 E= 9.106907D-02 MO Center= -9.0D-03, 2.7D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513387 3 H s 15 -1.083432 2 N s 18 0.649397 2 N pz 14 0.228074 2 N pz 19 0.180633 3 H s 5 -0.166734 1 C pz 6 -0.155040 1 C s Vector 11 Occ=0.000000D+00 E= 4.171441D-01 MO Center= 1.3D-01, -4.3D-02, 7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.291967 1 C s 15 -2.213581 2 N s 9 -2.187999 1 C pz 18 -1.380153 2 N pz 20 -0.521745 3 H s 14 -0.192844 2 N pz Vector 12 Occ=0.000000D+00 E= 6.645352D-01 MO Center= 3.9D-02, -1.3D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.953334 3 H s 19 0.894184 3 H s 5 -0.726608 1 C pz 18 -0.471310 2 N pz 2 0.323659 1 C s 6 0.283143 1 C s 15 -0.259694 2 N s 9 0.196513 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398813D-01 MO Center= 1.2D-01, -4.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.055549 1 C py 4 1.040366 1 C py Vector 14 Occ=0.000000D+00 E= 7.398813D-01 MO Center= 1.2D-01, -4.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.053962 1 C px 3 1.038806 1 C px Vector 15 Occ=0.000000D+00 E= 9.926411D-01 MO Center= 1.3D-01, -4.3D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465479 1 C s 2 -0.981068 1 C s 5 -0.776954 1 C pz 18 -0.581606 2 N pz 19 -0.519865 3 H s 15 -0.360747 2 N s 9 0.204821 1 C pz 14 -0.198294 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089012D+00 MO Center= 5.5D-02, -1.8D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.145688 2 N py 13 -1.008580 2 N py 8 -0.476060 1 C py 16 0.304807 2 N px 12 -0.268330 2 N px Vector 17 Occ=0.000000D+00 E= 1.089012D+00 MO Center= 5.5D-02, -1.8D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.143753 2 N px 12 -1.006877 2 N px 7 -0.475248 1 C px 17 -0.304036 2 N py 13 0.267651 2 N py center of mass -------------- x = 0.15504181 y = -0.05179317 z = -0.15325287 moments of inertia (a.u.) ------------------ 39.967303546233 0.042155497553 -2.256477253641 0.042155497553 40.080800098023 0.746408109957 -2.256477253641 0.746408109957 0.141385332016 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.066738 -1.079559 -1.079559 2.092381 1 0 1 0 0.022095 0.360656 0.360656 -0.699217 1 0 0 1 -1.184227 1.174237 1.174237 -3.532701 2 2 0 0 -8.545410 -4.466881 -4.466881 0.388351 2 1 1 0 0.005590 0.067556 0.067556 -0.129523 2 1 0 1 -0.103965 -0.457760 -0.457760 0.811555 2 0 2 0 -8.530475 -4.286837 -4.286837 0.043199 2 0 1 1 0.034937 0.150824 0.150824 -0.266711 2 0 0 2 -6.929811 -15.772912 -15.772912 24.616013 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.228606 -0.076124 1.148919 -0.000566 0.000188 -0.010073 2 N 0.103358 -0.034702 -1.067704 0.000472 -0.000157 0.008484 3 H -0.002761 0.000443 -2.952284 0.000094 -0.000030 0.001590 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882681 string: reducing stepsize= 5.0000000000000010E-002 string: sum0,sum0_old= 1.6958876472281967 0.13976594522188909 1 F 5.0000000000000010E-002 5 string: s=g and itm reset to 0 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 302.9 Time prior to 1st pass: 302.9 #quartets = 3.069D+03 #integrals = 1.134D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301795 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609448 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075820499 -1.17D+02 7.77D-05 3.26D-06 303.2 d= 0,ls=0.0,diis 2 -92.9075821742 -1.24D-07 6.22D-05 1.59D-06 303.3 d= 0,ls=0.0,diis 3 -92.9075820571 1.17D-07 3.46D-05 2.71D-06 303.3 d= 0,ls=0.0,diis 4 -92.9075823468 -2.90D-07 1.22D-06 5.24D-10 303.3 d= 0,ls=0.0,diis 5 -92.9075823468 -7.08D-11 2.86D-07 6.08D-11 303.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075823468 -7.23D-12 3.43D-08 6.47D-13 303.4 d= 0,ls=0.0,diis 7 -92.9075823468 -8.53D-14 2.23D-08 7.33D-14 303.4 Total DFT energy = -92.907582346846 One electron energy = -172.058263055201 Coulomb energy = 67.837678268714 Exchange-Corr. energy = -12.565427406816 Nuclear repulsion energy = 23.878429846457 Numeric. integr. density = 14.000000212913 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427789D+01 MO Center= -8.1D-08, 4.2D-08, 6.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985341 2 N s Vector 2 Occ=2.000000D+00 E=-1.017800D+01 MO Center= 8.1D-08, -4.6D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.450276D-01 MO Center= -8.5D-09, -5.5D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608579 2 N s 5 0.211625 1 C pz 14 -0.197384 2 N pz 10 -0.195204 2 N s 11 0.187759 2 N s 2 0.173170 1 C s 18 -0.162551 2 N pz 1 -0.156070 1 C s 6 0.150231 1 C s Vector 4 Occ=2.000000D+00 E=-6.035534D-01 MO Center= 4.9D-08, -3.1D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398012 1 C s 5 -0.307940 1 C pz 19 0.288765 3 H s 9 -0.184223 1 C pz 15 -0.176437 2 N s Vector 5 Occ=2.000000D+00 E=-3.661245D-01 MO Center= -6.8D-07, 2.0D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565728 2 N s 14 0.416657 2 N pz 18 0.359058 2 N pz 5 -0.239165 1 C pz 20 0.154697 3 H s Vector 6 Occ=2.000000D+00 E=-3.642845D-01 MO Center= 2.0D-07, 2.3D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.284058 2 N py 4 0.273671 1 C py 12 0.249758 2 N px 17 0.250798 2 N py 8 0.247220 1 C py 3 0.240626 1 C px 16 0.220514 2 N px 7 0.217368 1 C px Vector 7 Occ=2.000000D+00 E=-3.642845D-01 MO Center= 3.6D-07, -3.2D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.284058 2 N px 3 0.273671 1 C px 13 -0.249758 2 N py 16 0.250798 2 N px 7 0.247220 1 C px 4 -0.240626 1 C py 17 -0.220514 2 N py 8 -0.217368 1 C py Vector 8 Occ=0.000000D+00 E= 3.043504D-02 MO Center= 2.7D-07, -2.4D-07, -1.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.508268 1 C px 16 -0.483301 2 N px 8 -0.444289 1 C py 17 0.422464 2 N py 12 -0.303173 2 N px 3 0.289275 1 C px 13 0.265011 2 N py 4 -0.252862 1 C py Vector 9 Occ=0.000000D+00 E= 3.043504D-02 MO Center= 3.9D-08, 2.3D-08, -1.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.508268 1 C py 17 -0.483301 2 N py 7 0.444289 1 C px 16 -0.422464 2 N px 13 -0.303173 2 N py 4 0.289275 1 C py 12 -0.265011 2 N px 3 0.252862 1 C px Vector 10 Occ=0.000000D+00 E= 1.023883D-01 MO Center= -3.0D-07, 2.1D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.704198 3 H s 6 1.695619 1 C s 9 -0.526271 1 C pz 18 0.259283 2 N pz 5 -0.234079 1 C pz 15 -0.234365 2 N s 14 0.175675 2 N pz 19 -0.176533 3 H s Vector 11 Occ=0.000000D+00 E= 3.655829D-01 MO Center= -2.2D-08, -6.9D-09, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.922710 1 C pz 15 -2.854792 2 N s 20 1.995896 3 H s 6 1.426022 1 C s 18 1.230156 2 N pz 19 -0.341537 3 H s 2 -0.177349 1 C s 5 0.165747 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942574D-01 MO Center= 3.8D-07, -2.4D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.901435 1 C px 3 0.885484 1 C px 8 0.576306 1 C py 4 -0.566109 1 C py Vector 13 Occ=0.000000D+00 E= 6.942574D-01 MO Center= 5.1D-08, -1.1D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.901435 1 C py 4 0.885484 1 C py 7 -0.576306 1 C px 3 0.566109 1 C px Vector 14 Occ=0.000000D+00 E= 8.517099D-01 MO Center= 2.7D-07, -1.9D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.414986 1 C pz 15 -1.068541 2 N s 20 1.000753 3 H s 5 -0.899323 1 C pz 19 0.619270 3 H s 6 -0.311072 1 C s 14 -0.186278 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006504D+00 MO Center= -6.0D-08, -2.4D-08, 7.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.539472 2 N pz 6 1.342708 1 C s 15 -1.341105 2 N s 19 0.887827 3 H s 9 0.824991 1 C pz 5 0.593518 1 C pz 20 -0.523189 3 H s 14 -0.472097 2 N pz 2 0.222499 1 C s 11 -0.170490 2 N s Vector 16 Occ=0.000000D+00 E= 1.136762D+00 MO Center= -3.1D-07, 1.7D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.034671 2 N px 12 -0.904410 2 N px 17 -0.595567 2 N py 13 0.520587 2 N py 7 -0.400665 1 C px 8 0.230627 1 C py Vector 17 Occ=0.000000D+00 E= 1.136762D+00 MO Center= -3.9D-08, 1.2D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.034671 2 N py 13 -0.904410 2 N py 16 0.595567 2 N px 12 -0.520587 2 N px 8 -0.400665 1 C py 7 -0.230627 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11098526 moments of inertia (a.u.) ------------------ 40.696224961943 0.000000000000 0.000004385282 0.000000000000 40.696224961943 -0.000002337780 0.000004385282 -0.000002337780 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070358 -0.551211 -0.551211 0.032063 2 2 0 0 -8.435943 -4.217972 -4.217972 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.435943 -4.217972 -4.217972 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.444053 -16.141062 -16.141062 24.838072 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947227 0.000000 -0.000000 0.008982 2 N -0.000000 0.000000 1.238345 -0.000000 0.000000 -0.010577 3 H 0.000000 0.000000 -2.952990 -0.000000 0.000000 0.001595 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.907582 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 303.6 Time prior to 1st pass: 303.6 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301784 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609356 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9043881401 -1.17D+02 1.89D-03 1.49D-03 304.0 d= 0,ls=0.0,diis 2 -92.9046249373 -2.37D-04 5.11D-04 5.22D-05 304.1 d= 0,ls=0.0,diis 3 -92.9046122605 1.27D-05 3.44D-04 1.83D-04 304.1 d= 0,ls=0.0,diis 4 -92.9046307433 -1.85D-05 7.14D-05 8.90D-06 304.1 d= 0,ls=0.0,diis 5 -92.9046317580 -1.01D-06 9.01D-06 4.23D-08 304.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046317644 -6.43D-09 1.16D-06 8.00D-10 304.2 d= 0,ls=0.0,diis 7 -92.9046317645 -1.42D-10 1.66D-07 3.68D-12 304.2 Total DFT energy = -92.904631764522 One electron energy = -172.112283970044 Coulomb energy = 67.864162111447 Exchange-Corr. energy = -12.567296142579 Nuclear repulsion energy = 23.910786236654 Numeric. integr. density = 14.000000381926 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427836D+01 MO Center= -9.2D-02, 5.6D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985191 2 N s Vector 2 Occ=2.000000D+00 E=-1.017742D+01 MO Center= 7.7D-02, -4.2D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.454857D-01 MO Center= -2.7D-02, 1.8D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595580 2 N s 5 0.207054 1 C pz 10 -0.194750 2 N s 14 -0.194780 2 N pz 11 0.189057 2 N s 2 0.173847 1 C s 1 -0.156193 1 C s 6 0.154572 1 C s 18 -0.154849 2 N pz Vector 4 Occ=2.000000D+00 E=-6.040951D-01 MO Center= 4.0D-02, -2.2D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399006 1 C s 5 -0.309497 1 C pz 19 0.290142 3 H s 15 -0.190648 2 N s 9 -0.177135 1 C pz 20 0.151725 3 H s Vector 5 Occ=2.000000D+00 E=-3.707059D-01 MO Center= -1.6D-01, 9.2D-02, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.454380 2 N s 14 0.268327 2 N pz 12 -0.248579 2 N px 18 0.227275 2 N pz 16 -0.218939 2 N px 5 -0.194324 1 C pz 3 -0.183371 1 C px 7 -0.178444 1 C px 6 -0.156419 1 C s Vector 6 Occ=2.000000D+00 E=-3.645930D-01 MO Center= -1.2D-02, 9.2D-03, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.329184 2 N py 4 0.316144 1 C py 17 0.290989 2 N py 8 0.285460 1 C py 12 0.187352 2 N px 3 0.179931 1 C px 16 0.165614 2 N px 7 0.162468 1 C px Vector 7 Occ=2.000000D+00 E=-3.603481D-01 MO Center= 7.0D-02, -3.7D-02, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.344627 2 N s 14 0.322887 2 N pz 18 0.279022 2 N pz 3 0.257962 1 C px 7 0.222117 1 C px 12 0.210019 2 N px 16 0.184770 2 N px Vector 8 Occ=0.000000D+00 E= 1.461259D-02 MO Center= 1.1D-01, -5.9D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.536670 1 C s 20 -0.517545 3 H s 7 0.507289 1 C px 16 -0.506635 2 N px 12 -0.334961 2 N px 3 0.307221 1 C px 8 -0.289003 1 C py 17 0.288286 2 N py 13 0.190647 2 N py 9 -0.178895 1 C pz Vector 9 Occ=0.000000D+00 E= 3.016620D-02 MO Center= 4.3D-03, -2.6D-06, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586874 1 C py 17 -0.557225 2 N py 13 -0.349685 2 N py 4 0.334405 1 C py 7 0.334015 1 C px 16 -0.317140 2 N px 12 -0.199021 2 N px 3 0.190324 1 C px Vector 10 Occ=0.000000D+00 E= 1.218854D-01 MO Center= -6.3D-02, 3.6D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.675285 3 H s 6 1.640631 1 C s 9 -0.512524 1 C pz 7 -0.325271 1 C px 18 0.298836 2 N pz 15 -0.271102 2 N s 5 -0.238684 1 C pz 16 0.197647 2 N px 8 0.184315 1 C py 14 0.175237 2 N pz Vector 11 Occ=0.000000D+00 E= 3.617801D-01 MO Center= -5.6D-02, 3.3D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.836254 1 C pz 15 -2.804973 2 N s 20 1.882500 3 H s 6 1.438069 1 C s 18 1.182341 2 N pz 19 -0.312631 3 H s 7 -0.279078 1 C px 16 -0.230771 2 N px 2 -0.168153 1 C s 8 0.163319 1 C py Vector 12 Occ=0.000000D+00 E= 6.945220D-01 MO Center= 8.6D-02, -4.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.929671 1 C py 4 0.913394 1 C py 7 -0.529117 1 C px 3 0.519853 1 C px Vector 13 Occ=0.000000D+00 E= 6.988682D-01 MO Center= 2.2D-01, -1.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.912119 1 C px 7 -0.909731 1 C px 4 -0.519100 1 C py 8 0.517393 1 C py 20 -0.239183 3 H s 9 -0.236945 1 C pz 15 0.158388 2 N s Vector 14 Occ=0.000000D+00 E= 8.371475D-01 MO Center= 2.0D-01, -1.1D-01, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.303024 1 C pz 15 -1.016856 2 N s 20 0.886846 3 H s 5 -0.832158 1 C pz 19 0.685837 3 H s 6 -0.328184 1 C s 14 -0.210532 2 N pz Vector 15 Occ=0.000000D+00 E= 9.944961D-01 MO Center= -3.7D-02, 2.3D-02, 1.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.480700 2 N pz 6 1.271032 1 C s 15 -1.208201 2 N s 19 0.846493 3 H s 5 0.685417 1 C pz 20 -0.632169 3 H s 9 0.552214 1 C pz 14 -0.422152 2 N pz 2 0.291846 1 C s Vector 16 Occ=0.000000D+00 E= 1.136203D+00 MO Center= -9.5D-02, 5.7D-02, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.037637 2 N py 13 -0.906836 2 N py 16 0.590564 2 N px 12 -0.516119 2 N px 8 -0.402213 1 C py 7 -0.228917 1 C px Vector 17 Occ=0.000000D+00 E= 1.140313D+00 MO Center= -2.2D-01, 1.3D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.996798 2 N px 12 -0.873306 2 N px 17 -0.567629 2 N py 13 0.497413 2 N py 6 -0.444339 1 C s 9 -0.356347 1 C pz 7 -0.338291 1 C px 2 0.279936 1 C s 14 0.238930 2 N pz 15 0.208364 2 N s center of mass -------------- x = -0.02559712 y = 0.01931957 z = 0.07682424 moments of inertia (a.u.) ------------------ 39.821301386421 0.387336029552 4.553944578181 0.387336029552 40.264566280497 -2.654443923275 4.553944578181 -2.654443923275 0.892556798423 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.031338 0.188405 0.188405 -0.345472 1 0 1 0 -0.019504 -0.140132 -0.140132 0.260760 1 0 0 1 -1.054807 -0.312791 -0.312791 -0.429226 2 2 0 0 -8.451643 -4.397200 -4.397200 0.342757 2 1 1 0 0.008851 0.104584 0.104584 -0.200318 2 1 0 1 0.186805 1.244950 1.244950 -2.303094 2 0 2 0 -8.442166 -4.279756 -4.279756 0.117347 2 0 1 1 -0.109550 -0.728307 -0.728307 1.347064 2 0 0 2 -7.391800 -15.796832 -15.796832 24.201863 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.146454 -0.080250 -0.965780 0.015991 -0.009092 0.005969 2 N -0.174873 0.106036 1.188351 -0.006863 0.003884 -0.014189 3 H -0.000080 0.000007 -2.953003 -0.009128 0.005208 0.008220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904632 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 304.4 Time prior to 1st pass: 304.4 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301770 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609286 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8957244662 -1.17D+02 4.12D-03 6.57D-03 304.8 d= 0,ls=0.0,diis 2 -92.8967575404 -1.03D-03 1.26D-03 4.05D-04 304.8 d= 0,ls=0.0,diis 3 -92.8967051463 5.24D-05 8.64D-04 9.52D-04 304.9 d= 0,ls=0.0,diis 4 -92.8967912879 -8.61D-05 2.59D-04 1.40D-04 304.9 d= 0,ls=0.0,diis 5 -92.8968071416 -1.59D-05 2.02D-05 1.23D-07 305.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968071666 -2.50D-08 3.24D-06 5.52D-09 305.0 d= 0,ls=0.0,diis 7 -92.8968071676 -1.02D-09 7.89D-07 8.32D-11 305.0 Total DFT energy = -92.896807167634 One electron energy = -171.840366449319 Coulomb energy = 67.721017899869 Exchange-Corr. energy = -12.555450686221 Nuclear repulsion energy = 23.777992068036 Numeric. integr. density = 14.000000116131 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428194D+01 MO Center= -1.7D-01, 1.1D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984918 2 N s Vector 2 Occ=2.000000D+00 E=-1.017915D+01 MO Center= 1.6D-01, -8.7D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984581 1 C s Vector 3 Occ=2.000000D+00 E=-9.438385D-01 MO Center= -4.8D-02, 3.3D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569599 2 N s 10 -0.193510 2 N s 5 0.192342 1 C pz 11 0.191430 2 N s 14 -0.185710 2 N pz 2 0.174787 1 C s 6 0.163615 1 C s 1 -0.155361 1 C s Vector 4 Occ=2.000000D+00 E=-5.997130D-01 MO Center= 7.8D-02, -4.3D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405953 1 C s 5 -0.309006 1 C pz 19 0.289236 3 H s 15 -0.231312 2 N s 9 -0.165067 1 C pz 20 0.157345 3 H s Vector 5 Occ=2.000000D+00 E=-3.763765D-01 MO Center= -2.0D-01, 1.2D-01, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.475370 2 N s 12 -0.272993 2 N px 16 -0.239287 2 N px 14 0.220996 2 N pz 5 -0.207037 1 C pz 6 -0.198533 1 C s 18 0.182691 2 N pz 7 -0.167200 1 C px 3 -0.156790 1 C px 13 0.155799 2 N py Vector 6 Occ=2.000000D+00 E=-3.633973D-01 MO Center= -1.8D-02, 1.5D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.330626 2 N py 4 0.313500 1 C py 17 0.295041 2 N py 8 0.284693 1 C py 12 0.187822 2 N px 3 0.178094 1 C px 16 0.167607 2 N px 7 0.161729 1 C px Vector 7 Occ=2.000000D+00 E=-3.550152D-01 MO Center= 5.0D-02, -2.2D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.363925 2 N pz 15 0.329827 2 N s 18 0.311179 2 N pz 3 0.273679 1 C px 7 0.229031 1 C px 12 0.161533 2 N px 4 -0.155874 1 C py Vector 8 Occ=0.000000D+00 E=-1.560624D-02 MO Center= 1.3D-01, -7.2D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669950 1 C s 20 -0.611366 3 H s 16 -0.451699 2 N px 7 0.411956 1 C px 12 -0.326819 2 N px 3 0.282385 1 C px 17 0.256267 2 N py 8 -0.234647 1 C py 9 -0.192208 1 C pz 13 0.185531 2 N py Vector 9 Occ=0.000000D+00 E= 2.646276D-02 MO Center= 1.6D-02, -4.2D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582542 1 C py 17 -0.550852 2 N py 13 -0.349012 2 N py 4 0.337393 1 C py 7 0.330930 1 C px 16 -0.312928 2 N px 12 -0.198267 2 N px 3 0.191666 1 C px Vector 10 Occ=0.000000D+00 E= 1.485416D-01 MO Center= -4.6D-02, 2.7D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.728696 3 H s 6 1.596197 1 C s 9 -0.561824 1 C pz 7 -0.479973 1 C px 18 0.356315 2 N pz 15 -0.301673 2 N s 8 0.270842 1 C py 5 -0.263635 1 C pz 16 0.233873 2 N px 14 0.175012 2 N pz Vector 11 Occ=0.000000D+00 E= 3.540096D-01 MO Center= -1.9D-02, 1.4D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.649754 2 N s 9 2.574511 1 C pz 20 1.520224 3 H s 6 1.502057 1 C s 18 1.074084 2 N pz 7 -0.536356 1 C px 16 -0.413638 2 N px 8 0.313039 1 C py 17 0.238462 2 N py 19 -0.233333 3 H s Vector 12 Occ=0.000000D+00 E= 6.957212D-01 MO Center= 1.8D-01, -9.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930518 1 C py 4 0.913989 1 C py 7 -0.528611 1 C px 3 0.519221 1 C px Vector 13 Occ=0.000000D+00 E= 7.115964D-01 MO Center= 3.9D-01, -2.2D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.910654 1 C px 7 -0.864218 1 C px 4 -0.517131 1 C py 9 -0.502664 1 C pz 8 0.489317 1 C py 20 -0.436042 3 H s 15 0.312506 2 N s 6 -0.236593 1 C s 18 -0.210638 2 N pz 16 0.173616 2 N px Vector 14 Occ=0.000000D+00 E= 8.107183D-01 MO Center= 2.7D-01, -1.5D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.890312 1 C pz 19 0.792694 3 H s 15 -0.733477 2 N s 5 -0.721614 1 C pz 20 0.553563 3 H s 6 -0.406971 1 C s 14 -0.248983 2 N pz 12 -0.171505 2 N px Vector 15 Occ=0.000000D+00 E= 9.639177D-01 MO Center= -7.4D-02, 4.6D-02, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.254419 2 N pz 6 1.110882 1 C s 15 -0.918035 2 N s 20 -0.851610 3 H s 5 0.831072 1 C pz 19 0.813086 3 H s 2 0.365768 1 C s 14 -0.281199 2 N pz 16 -0.228165 2 N px 7 -0.169709 1 C px Vector 16 Occ=0.000000D+00 E= 1.133232D+00 MO Center= -1.8D-01, 1.1D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.035286 2 N py 13 -0.906773 2 N py 16 0.588125 2 N px 12 -0.515119 2 N px 8 -0.398188 1 C py 7 -0.226203 1 C px Vector 17 Occ=0.000000D+00 E= 1.140428D+00 MO Center= -3.3D-01, 1.9D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.910193 2 N px 12 -0.814205 2 N px 6 -0.723104 1 C s 17 -0.518331 2 N py 9 -0.469478 1 C pz 13 0.463950 2 N py 14 0.437240 2 N pz 2 0.393017 1 C s 18 -0.391617 2 N pz 15 0.303740 2 N s center of mass -------------- x = -0.03844398 y = 0.03139702 z = 0.02497297 moments of inertia (a.u.) ------------------ 38.082799215385 1.488874962547 8.593528324082 1.488874962547 39.792630676082 -5.002474650683 8.593528324082 -5.002474650683 3.433866309891 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053837 0.286294 0.286294 -0.518751 1 0 1 0 -0.033884 -0.228795 -0.228795 0.423707 1 0 0 1 -1.017862 0.055698 0.055698 -1.129258 2 2 0 0 -8.533206 -4.919461 -4.919461 1.305717 2 1 1 0 0.034369 0.397503 0.397503 -0.760637 2 1 0 1 0.348727 2.328866 2.328866 -4.309006 2 0 2 0 -8.496099 -4.470180 -4.470180 0.444260 2 0 1 1 -0.203952 -1.357742 -1.357742 2.511532 2 0 0 2 -7.303951 -15.123135 -15.123135 22.942320 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.299697 -0.163950 -0.979327 0.031456 -0.017885 -0.004849 2 N -0.330974 0.201062 1.099927 -0.015296 0.008674 -0.004656 3 H -0.000113 -0.000031 -2.952787 -0.016160 0.009211 0.009505 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896807 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 305.2 Time prior to 1st pass: 305.2 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301755 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609215 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8821451988 -1.17D+02 6.53D-03 1.61D-02 305.7 d= 0,ls=0.0,diis 2 -92.8846244851 -2.48D-03 2.10D-03 1.37D-03 305.7 d= 0,ls=0.0,diis 3 -92.8845259705 9.85D-05 1.47D-03 2.44D-03 305.7 d= 0,ls=0.0,diis 4 -92.8847232628 -1.97D-04 5.23D-04 5.88D-04 305.8 d= 0,ls=0.0,diis 5 -92.8847897851 -6.65D-05 3.69D-05 3.08D-07 305.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8847898605 -7.55D-08 5.98D-06 1.37D-08 305.8 d= 0,ls=0.0,diis 7 -92.8847898635 -3.01D-09 1.51D-06 2.98D-10 305.9 Total DFT energy = -92.884789863539 One electron energy = -171.689906009535 Coulomb energy = 67.640304434256 Exchange-Corr. energy = -12.543714415359 Nuclear repulsion energy = 23.708526127100 Numeric. integr. density = 13.999999669991 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428513D+01 MO Center= -2.3D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984760 2 N s Vector 2 Occ=2.000000D+00 E=-1.018022D+01 MO Center= 2.5D-01, -1.4D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984618 1 C s Vector 3 Occ=2.000000D+00 E=-9.466200D-01 MO Center= -5.0D-02, 3.5D-02, 7.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546403 2 N s 10 -0.192356 2 N s 11 0.193129 2 N s 2 0.175755 1 C s 5 0.173581 1 C pz 14 -0.173742 2 N pz 6 0.167017 1 C s 1 -0.154878 1 C s Vector 4 Occ=2.000000D+00 E=-5.874703D-01 MO Center= 1.2D-01, -6.4D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.417161 1 C s 5 -0.306524 1 C pz 15 -0.284719 2 N s 19 0.284424 3 H s 20 0.164550 3 H s 9 -0.157403 1 C pz Vector 5 Occ=2.000000D+00 E=-3.824688D-01 MO Center= -2.1D-01, 1.2D-01, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471030 2 N s 12 -0.295266 2 N px 16 -0.258596 2 N px 6 -0.233680 1 C s 5 -0.210871 1 C pz 13 0.168159 2 N py 7 -0.162579 1 C px 14 0.160030 2 N pz Vector 6 Occ=2.000000D+00 E=-3.640681D-01 MO Center= -1.1D-02, 1.3D-02, 3.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.333301 2 N py 4 0.310119 1 C py 17 0.300245 2 N py 8 0.281056 1 C py 12 0.189024 2 N px 3 0.175878 1 C px 16 0.170278 2 N px 7 0.159396 1 C px Vector 7 Occ=2.000000D+00 E=-3.502335D-01 MO Center= 4.7D-02, -1.9D-02, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399052 2 N pz 18 0.339834 2 N pz 15 0.334057 2 N s 3 0.282055 1 C px 7 0.227008 1 C px 4 -0.160488 1 C py Vector 8 Occ=0.000000D+00 E=-4.302485D-02 MO Center= 1.4D-01, -7.4D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695192 1 C s 20 -0.602378 3 H s 16 -0.412634 2 N px 7 0.334705 1 C px 12 -0.317962 2 N px 3 0.260410 1 C px 17 0.233276 2 N py 8 -0.190506 1 C py 19 -0.183425 3 H s 13 0.179877 2 N py Vector 9 Occ=0.000000D+00 E= 2.511982D-02 MO Center= 4.6D-02, -2.0D-02, -8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582347 1 C py 17 -0.545724 2 N py 13 -0.347478 2 N py 4 0.340730 1 C py 7 0.330265 1 C px 16 -0.309495 2 N px 12 -0.197064 2 N px 3 0.193237 1 C px Vector 10 Occ=0.000000D+00 E= 1.652806D-01 MO Center= -1.9D-02, 1.2D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.810347 3 H s 6 -1.488807 1 C s 9 0.704384 1 C pz 7 0.555186 1 C px 18 -0.373854 2 N pz 8 -0.311758 1 C py 5 0.301330 1 C pz 15 0.245717 2 N s 16 -0.238602 2 N px 3 0.180854 1 C px Vector 11 Occ=0.000000D+00 E= 3.457276D-01 MO Center= 1.4D-01, -7.5D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.522611 2 N s 9 -2.221844 1 C pz 6 -1.709922 1 C s 18 -0.957258 2 N pz 20 -0.952737 3 H s 7 0.786250 1 C px 16 0.535096 2 N px 8 -0.455695 1 C py 17 -0.307687 2 N py Vector 12 Occ=0.000000D+00 E= 6.968911D-01 MO Center= 2.7D-01, -1.5D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930348 1 C py 4 0.914367 1 C py 7 -0.527627 1 C px 3 0.518564 1 C px Vector 13 Occ=0.000000D+00 E= 7.256910D-01 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.892788 1 C px 7 -0.831959 1 C px 9 -0.811625 1 C pz 20 -0.541009 3 H s 4 -0.505545 1 C py 8 0.468252 1 C py 15 0.409160 2 N s 16 0.234968 2 N px 6 -0.232667 1 C s 18 -0.221517 2 N pz Vector 14 Occ=0.000000D+00 E= 8.071570D-01 MO Center= 2.3D-01, -1.3D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.254797 1 C pz 19 0.893739 3 H s 6 -0.629896 1 C s 5 -0.620512 1 C pz 14 -0.264861 2 N pz 18 -0.260249 2 N pz 15 -0.210857 2 N s 3 0.206641 1 C px 12 -0.171750 2 N px Vector 15 Occ=0.000000D+00 E= 9.263273D-01 MO Center= -5.5D-02, 3.6D-02, -4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.033787 3 H s 6 1.027423 1 C s 18 1.005052 2 N pz 5 0.909509 1 C pz 19 0.784688 3 H s 15 -0.687725 2 N s 2 0.349754 1 C s 16 -0.327020 2 N px 9 -0.324284 1 C pz 17 0.189891 2 N py Vector 16 Occ=0.000000D+00 E= 1.130239D+00 MO Center= -2.4D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.035152 2 N py 13 -0.906602 2 N py 16 0.587062 2 N px 12 -0.514158 2 N px 8 -0.398729 1 C py 7 -0.226130 1 C px Vector 17 Occ=0.000000D+00 E= 1.138699D+00 MO Center= -3.9D-01, 2.3D-01, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.867862 2 N px 6 0.795445 1 C s 12 0.785287 2 N px 14 -0.541400 2 N pz 18 0.528392 2 N pz 17 0.494515 2 N py 9 0.485868 1 C pz 13 -0.447742 2 N py 15 -0.351541 2 N s 2 -0.337525 1 C s center of mass -------------- x = -0.02019872 y = 0.02405891 z = -0.04436476 moments of inertia (a.u.) ------------------ 35.078064854045 3.081573851620 11.490733269079 3.081573851620 38.645420489668 -6.663460857273 11.490733269079 -6.663460857273 7.121375146190 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.058706 0.165467 0.165467 -0.272227 1 0 1 0 -0.037548 -0.181011 -0.181011 0.324474 1 0 0 1 -0.965193 0.550092 0.550092 -2.065377 2 2 0 0 -8.652610 -5.665002 -5.665002 2.677395 2 1 1 0 0.078727 0.812948 0.812948 -1.547169 2 1 0 1 0.499829 3.116056 3.116056 -5.732283 2 0 2 0 -8.565406 -4.730809 -4.730809 0.896213 2 0 1 1 -0.289984 -1.803514 -1.803514 3.317044 2 0 0 2 -7.194657 -14.097516 -14.097516 21.000374 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.468738 -0.257350 -0.979069 0.042582 -0.024094 0.012596 2 N -0.440633 0.266951 0.965942 -0.018387 0.010367 -0.013806 3 H -0.000224 -0.000085 -2.952560 -0.024196 0.013727 0.001211 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884790 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 306.1 Time prior to 1st pass: 306.1 #quartets = 3.071D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301744 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609154 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8641383352 -1.16D+02 9.33D-03 3.14D-02 306.4 d= 0,ls=0.0,diis 2 -92.8687774351 -4.64D-03 3.23D-03 3.42D-03 306.4 d= 0,ls=0.0,diis 3 -92.8685815948 1.96D-04 2.27D-03 5.56D-03 306.4 d= 0,ls=0.0,diis 4 -92.8690143459 -4.33D-04 8.54D-04 1.53D-03 306.5 d= 0,ls=0.0,diis 5 -92.8691884818 -1.74D-04 6.25D-05 8.08D-07 306.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8691886888 -2.07D-07 9.64D-06 2.75D-08 306.5 d= 0,ls=0.0,diis 7 -92.8691886962 -7.40D-09 1.92D-06 4.89D-10 306.6 Total DFT energy = -92.869188696244 One electron energy = -171.360722981002 Coulomb energy = 67.464059269367 Exchange-Corr. energy = -12.523853444469 Nuclear repulsion energy = 23.551328459860 Numeric. integr. density = 13.999999205848 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429049D+01 MO Center= -2.9D-01, 1.8D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984719 2 N s Vector 2 Occ=2.000000D+00 E=-1.018285D+01 MO Center= 3.3D-01, -1.8D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984687 1 C s Vector 3 Occ=2.000000D+00 E=-9.502976D-01 MO Center= -5.4D-02, 3.9D-02, 1.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532070 2 N s 11 0.193557 2 N s 10 -0.191274 2 N s 2 0.175455 1 C s 6 0.167684 1 C s 14 -0.157316 2 N pz 1 -0.153487 1 C s Vector 4 Occ=2.000000D+00 E=-5.707373D-01 MO Center= 1.4D-01, -7.8D-02, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.429782 1 C s 15 -0.346452 2 N s 5 -0.299867 1 C pz 19 0.275676 3 H s 20 0.172208 3 H s 9 -0.154894 1 C pz Vector 5 Occ=2.000000D+00 E=-3.889621D-01 MO Center= -2.2D-01, 1.4D-01, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470217 2 N s 12 -0.307740 2 N px 16 -0.270373 2 N px 6 -0.266573 1 C s 5 -0.217620 1 C pz 13 0.175181 2 N py 17 0.153826 2 N py Vector 6 Occ=2.000000D+00 E=-3.646916D-01 MO Center= -1.2D-02, 1.5D-02, 6.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.336609 2 N py 17 0.307467 2 N py 4 0.305155 1 C py 8 0.276226 1 C py 12 0.190973 2 N px 16 0.174440 2 N px 3 0.173129 1 C px 7 0.156716 1 C px Vector 7 Occ=2.000000D+00 E=-3.451755D-01 MO Center= 6.0D-02, -2.5D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.410907 2 N pz 18 0.357114 2 N pz 15 0.313848 2 N s 3 0.293981 1 C px 7 0.224690 1 C px 6 0.179124 1 C s 4 -0.167385 1 C py Vector 8 Occ=0.000000D+00 E=-6.617466D-02 MO Center= 1.2D-01, -6.2D-02, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674278 1 C s 20 -0.574856 3 H s 16 -0.376201 2 N px 12 -0.300434 2 N px 7 0.274292 1 C px 3 0.238745 1 C px 18 -0.239804 2 N pz 17 0.212119 2 N py 19 -0.201108 3 H s 14 -0.172227 2 N pz Vector 9 Occ=0.000000D+00 E= 2.236829D-02 MO Center= 7.6D-02, -3.5D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579910 1 C py 17 -0.536934 2 N py 4 0.345567 1 C py 13 -0.345217 2 N py 7 0.329009 1 C px 16 -0.304627 2 N px 3 0.196056 1 C px 12 -0.195858 2 N px Vector 10 Occ=0.000000D+00 E= 1.630433D-01 MO Center= 2.9D-03, -4.2D-04, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.791517 3 H s 6 -1.273679 1 C s 9 0.865940 1 C pz 7 0.535902 1 C px 18 -0.357416 2 N pz 5 0.338124 1 C pz 8 -0.299287 1 C py 16 -0.232954 2 N px 3 0.183135 1 C px Vector 11 Occ=0.000000D+00 E= 3.410014D-01 MO Center= 3.3D-01, -1.8D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.416318 2 N s 6 -1.957697 1 C s 9 -1.808026 1 C pz 7 1.048959 1 C px 18 -0.857197 2 N pz 16 0.624174 2 N px 8 -0.605050 1 C py 17 -0.358829 2 N py 20 -0.335774 3 H s Vector 12 Occ=0.000000D+00 E= 6.983753D-01 MO Center= 3.6D-01, -2.0D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.929849 1 C py 4 0.914190 1 C py 7 -0.527547 1 C px 3 0.518663 1 C px Vector 13 Occ=0.000000D+00 E= 7.348989D-01 MO Center= 6.0D-01, -3.3D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.901760 1 C pz 3 0.857249 1 C px 7 -0.834806 1 C px 20 -0.519360 3 H s 4 -0.484745 1 C py 8 0.468673 1 C py 15 0.298225 2 N s 5 0.293809 1 C pz 16 0.249415 2 N px 2 0.161332 1 C s Vector 14 Occ=0.000000D+00 E= 8.299745D-01 MO Center= 1.5D-01, -8.1D-02, -7.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.890446 3 H s 6 0.878150 1 C s 9 -0.773944 1 C pz 5 0.607857 1 C pz 18 0.456216 2 N pz 3 -0.345482 1 C px 16 -0.313724 2 N px 15 -0.280505 2 N s 14 0.257232 2 N pz 4 0.199346 1 C py Vector 15 Occ=0.000000D+00 E= 8.868574D-01 MO Center= -1.9D-02, 1.6D-02, -6.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.136641 3 H s 5 -0.888210 1 C pz 6 -0.864472 1 C s 19 -0.833350 3 H s 18 -0.722827 2 N pz 9 0.525557 1 C pz 15 0.473287 2 N s 16 0.336868 2 N px 2 -0.295847 1 C s 17 -0.195089 2 N py Vector 16 Occ=0.000000D+00 E= 1.125677D+00 MO Center= -3.0D-01, 1.8D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.033423 2 N py 13 -0.905701 2 N py 16 0.586310 2 N px 12 -0.513847 2 N px 8 -0.397869 1 C py 7 -0.225729 1 C px Vector 17 Occ=0.000000D+00 E= 1.132388D+00 MO Center= -4.6D-01, 2.7D-01, 5.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.849835 2 N px 6 0.824343 1 C s 12 0.751414 2 N px 18 0.701649 2 N pz 14 -0.631783 2 N pz 17 0.486005 2 N py 13 -0.429782 2 N py 9 0.420264 1 C pz 15 -0.408293 2 N s 5 -0.221360 1 C pz center of mass -------------- x = -0.00887854 y = 0.02046022 z = -0.11775323 moments of inertia (a.u.) ------------------ 31.534363690856 5.099725273752 13.398459679057 5.099725273752 37.457526520933 -7.758589072042 13.398459679057 -7.758589072042 11.794980038384 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.053544 0.086365 0.086365 -0.119187 1 0 1 0 -0.035323 -0.155568 -0.155568 0.275813 1 0 0 1 -0.900428 1.077882 1.077882 -3.056191 2 2 0 0 -8.853097 -6.641617 -6.641617 4.430137 2 1 1 0 0.156113 1.354074 1.354074 -2.552036 2 1 0 1 0.654059 3.669064 3.669064 -6.684070 2 0 2 0 -8.676984 -5.075211 -5.075211 1.473438 2 0 1 1 -0.377201 -2.111775 -2.111775 3.846348 2 0 0 2 -7.066235 -12.937954 -12.937954 18.809672 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.621310 -0.341697 -0.959677 0.054346 -0.030674 0.028980 2 N -0.549543 0.332286 0.807750 -0.021359 0.012018 -0.018152 3 H -0.000245 -0.000003 -2.952384 -0.032987 0.018655 -0.010829 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.869189 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 306.8 Time prior to 1st pass: 306.8 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301730 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1609083 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8421047564 -1.16D+02 1.24D-02 5.31D-02 307.6 d= 0,ls=0.0,diis 2 -92.8495073458 -7.40D-03 4.84D-03 7.23D-03 307.6 d= 0,ls=0.0,diis 3 -92.8489895632 5.18D-04 3.33D-03 1.26D-02 307.6 d= 0,ls=0.0,diis 4 -92.8500525391 -1.06D-03 1.21D-03 2.78D-03 307.7 d= 0,ls=0.0,diis 5 -92.8503732471 -3.21D-04 1.00D-04 2.14D-06 307.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8503737780 -5.31D-07 1.54D-05 7.51D-08 307.7 d= 0,ls=0.0,diis 7 -92.8503737980 -2.00D-08 2.47D-06 9.31D-10 307.8 Total DFT energy = -92.850373798009 One electron energy = -171.062740383199 Coulomb energy = 67.300324026411 Exchange-Corr. energy = -12.503077186899 Nuclear repulsion energy = 23.415119745678 Numeric. integr. density = 13.999999947492 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429615D+01 MO Center= -3.5D-01, 2.1D-01, 3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984737 2 N s Vector 2 Occ=2.000000D+00 E=-1.018580D+01 MO Center= 3.9D-01, -2.2D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984759 1 C s Vector 3 Occ=2.000000D+00 E=-9.570435D-01 MO Center= -6.6D-02, 4.8D-02, -3.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525123 2 N s 11 0.193170 2 N s 10 -0.190601 2 N s 2 0.174303 1 C s 6 0.163188 1 C s 1 -0.151726 1 C s Vector 4 Occ=2.000000D+00 E=-5.505513D-01 MO Center= 1.5D-01, -8.2D-02, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437364 1 C s 15 -0.405792 2 N s 5 -0.289832 1 C pz 19 0.263555 3 H s 20 0.183749 3 H s 9 -0.157451 1 C pz Vector 5 Occ=2.000000D+00 E=-3.961622D-01 MO Center= -2.4D-01, 1.5D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470924 2 N s 12 -0.314874 2 N px 6 -0.301369 1 C s 16 -0.275612 2 N px 5 -0.220928 1 C pz 13 0.179283 2 N py 17 0.156777 2 N py Vector 6 Occ=2.000000D+00 E=-3.666681D-01 MO Center= -2.7D-02, 2.6D-02, -2.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.340432 2 N py 17 0.315203 2 N py 4 0.299825 1 C py 8 0.269578 1 C py 12 0.193476 2 N px 16 0.179138 2 N px 3 0.170399 1 C px 7 0.153208 1 C px Vector 7 Occ=2.000000D+00 E=-3.402870D-01 MO Center= 8.2D-02, -3.5D-02, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401589 2 N pz 18 0.364145 2 N pz 3 0.306235 1 C px 6 0.276537 1 C s 15 0.275934 2 N s 7 0.213110 1 C px 4 -0.174687 1 C py Vector 8 Occ=0.000000D+00 E=-8.313532D-02 MO Center= 7.5D-02, -3.5D-02, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.634853 1 C s 20 -0.567938 3 H s 16 -0.329944 2 N px 18 -0.316295 2 N pz 12 -0.268086 2 N px 14 -0.243550 2 N pz 7 0.225968 1 C px 19 -0.216185 3 H s 3 0.212877 1 C px 17 0.185318 2 N py Vector 9 Occ=0.000000D+00 E= 2.081939D-02 MO Center= 9.9D-02, -4.7D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578786 1 C py 17 -0.528220 2 N py 4 0.350920 1 C py 13 -0.342443 2 N py 7 0.328940 1 C px 16 -0.300202 2 N px 3 0.199437 1 C px 12 -0.194620 2 N px Vector 10 Occ=0.000000D+00 E= 1.427431D-01 MO Center= 4.6D-02, -2.3D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.616196 3 H s 6 -0.999624 1 C s 9 0.946294 1 C pz 7 0.453700 1 C px 5 0.371534 1 C pz 18 -0.343790 2 N pz 8 -0.251273 1 C py 16 -0.213655 2 N px 3 0.172302 1 C px Vector 11 Occ=0.000000D+00 E= 3.434171D-01 MO Center= 4.7D-01, -2.6D-01, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.360725 2 N s 6 2.163659 1 C s 9 1.402455 1 C pz 7 -1.304685 1 C px 8 0.751238 1 C py 18 0.746975 2 N pz 16 -0.715374 2 N px 17 0.411760 2 N py 20 -0.154564 3 H s Vector 12 Occ=0.000000D+00 E= 6.996654D-01 MO Center= 4.3D-01, -2.4D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.928743 1 C py 4 0.913342 1 C py 7 -0.527832 1 C px 3 0.519079 1 C px Vector 13 Occ=0.000000D+00 E= 7.425528D-01 MO Center= 6.8D-01, -3.8D-01, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.914355 1 C pz 7 0.832910 1 C px 3 -0.827143 1 C px 20 0.537924 3 H s 4 0.467183 1 C py 8 -0.467012 1 C py 5 -0.418181 1 C pz 16 -0.236910 2 N px 2 -0.174293 1 C s 15 -0.152524 2 N s Vector 14 Occ=0.000000D+00 E= 8.461271D-01 MO Center= 1.3D-01, -6.6D-02, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183255 1 C s 5 1.020349 1 C pz 9 -0.821506 1 C pz 20 -0.785635 3 H s 18 0.714659 2 N pz 15 -0.589243 2 N s 16 -0.556195 2 N px 3 -0.446086 1 C px 17 0.321069 2 N py 4 0.260617 1 C py Vector 15 Occ=0.000000D+00 E= 8.659645D-01 MO Center= -5.9D-02, 3.5D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.235847 3 H s 20 -0.906779 3 H s 6 -0.339643 1 C s 15 0.299961 2 N s 14 -0.216751 2 N pz 16 0.211491 2 N px 7 0.176376 1 C px 12 -0.169668 2 N px 3 0.163625 1 C px Vector 16 Occ=0.000000D+00 E= 1.120860D+00 MO Center= -3.6D-01, 2.2D-01, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032580 2 N py 13 -0.904376 2 N py 16 0.586855 2 N px 12 -0.513992 2 N px 8 -0.399673 1 C py 7 -0.227141 1 C px Vector 17 Occ=0.000000D+00 E= 1.125669D+00 MO Center= -4.8D-01, 2.8D-01, 5.9D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089244 2 N pz 14 -0.895271 2 N pz 6 0.720507 1 C s 16 -0.618158 2 N px 12 0.505347 2 N px 15 -0.447631 2 N s 7 -0.360869 1 C px 17 0.358903 2 N py 13 -0.293439 2 N py 8 0.206384 1 C py center of mass -------------- x = -0.01362297 y = 0.02680114 z = -0.18563195 moments of inertia (a.u.) ------------------ 27.399649245444 7.407447387120 13.983960047470 7.407447387120 35.996134910181 -8.108284589325 13.983960047470 -8.108284589325 17.128934237030 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.044170 0.113638 0.113638 -0.183106 1 0 1 0 -0.030882 -0.196110 -0.196110 0.361338 1 0 0 1 -0.831294 1.570689 1.570689 -3.972672 2 2 0 0 -9.137578 -7.785380 -7.785380 6.433182 2 1 1 0 0.275915 1.992079 1.992079 -3.708243 2 1 0 1 0.785569 3.871166 3.871166 -6.956763 2 0 2 0 -8.823850 -5.483207 -5.483207 2.142564 2 0 1 1 -0.451070 -2.218823 -2.218823 3.986577 2 0 0 2 -6.893206 -11.624516 -11.624516 16.355825 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.745612 -0.409674 -0.902107 0.057791 -0.032486 0.051535 2 N -0.665213 0.402770 0.627486 -0.017359 0.009679 -0.026919 3 H -0.000289 -0.000009 -2.952434 -0.040432 0.022808 -0.024617 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.850374 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 308.0 Time prior to 1st pass: 308.0 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301713 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608992 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8166893965 -1.16D+02 1.54D-02 8.03D-02 308.2 d= 0,ls=0.0,diis 2 -92.8272102531 -1.05D-02 6.97D-03 1.40D-02 308.3 d= 0,ls=0.0,diis 3 -92.8258421781 1.37D-03 4.74D-03 2.76D-02 308.3 d= 0,ls=0.0,diis 4 -92.8284227707 -2.58D-03 1.56D-03 3.95D-03 308.3 d= 0,ls=0.0,diis 5 -92.8288900490 -4.67D-04 1.59D-04 5.47D-06 308.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8288913937 -1.34D-06 2.74D-05 2.28D-07 308.4 d= 0,ls=0.0,diis 7 -92.8288914512 -5.75D-08 4.26D-06 2.81D-09 308.4 Total DFT energy = -92.828891451178 One electron energy = -170.610237463625 Coulomb energy = 67.052650842892 Exchange-Corr. energy = -12.476985463455 Nuclear repulsion energy = 23.205680633010 Numeric. integr. density = 13.999999497000 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430351D+01 MO Center= -4.0D-01, 2.4D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984742 2 N s Vector 2 Occ=2.000000D+00 E=-1.019016D+01 MO Center= 4.6D-01, -2.5D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984819 1 C s Vector 3 Occ=2.000000D+00 E=-9.639202D-01 MO Center= -7.1D-02, 5.3D-02, -7.9D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525310 2 N s 11 0.192234 2 N s 10 -0.190319 2 N s 2 0.171947 1 C s 3 -0.157720 1 C px 6 0.155944 1 C s Vector 4 Occ=2.000000D+00 E=-5.289343D-01 MO Center= 1.4D-01, -7.4D-02, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.457591 2 N s 6 0.434339 1 C s 5 -0.274730 1 C pz 19 0.248504 3 H s 20 0.199577 3 H s 9 -0.162590 1 C pz Vector 5 Occ=2.000000D+00 E=-4.049977D-01 MO Center= -2.6D-01, 1.6D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.477485 2 N s 6 -0.338130 1 C s 12 -0.314647 2 N px 16 -0.270079 2 N px 5 -0.219188 1 C pz 13 0.179018 2 N py 17 0.153400 2 N py Vector 6 Occ=2.000000D+00 E=-3.686277D-01 MO Center= -4.1D-02, 3.6D-02, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.344766 2 N py 17 0.324294 2 N py 4 0.293631 1 C py 8 0.262228 1 C py 12 0.196254 2 N px 16 0.184600 2 N px 3 0.167146 1 C px Vector 7 Occ=2.000000D+00 E=-3.348420D-01 MO Center= 1.4D-01, -6.6D-02, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.385248 1 C s 14 0.367559 2 N pz 18 0.353033 2 N pz 3 0.318807 1 C px 15 0.215987 2 N s 7 0.195651 1 C px 4 -0.182092 1 C py Vector 8 Occ=0.000000D+00 E=-9.584374D-02 MO Center= 1.8D-02, -9.2D-04, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.585495 3 H s 6 0.576771 1 C s 18 -0.387837 2 N pz 14 -0.306397 2 N pz 16 -0.270334 2 N px 19 -0.231462 3 H s 12 -0.222443 2 N px 7 0.183420 1 C px 3 0.180926 1 C px 17 0.150553 2 N py Vector 9 Occ=0.000000D+00 E= 1.810006D-02 MO Center= 1.3D-01, -6.2D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575592 1 C py 17 -0.516834 2 N py 4 0.357763 1 C py 13 -0.339227 2 N py 7 0.327650 1 C px 16 -0.294202 2 N px 3 0.203652 1 C px 12 -0.193101 2 N px Vector 10 Occ=0.000000D+00 E= 1.087270D-01 MO Center= 1.2D-01, -6.2D-02, -9.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.347633 3 H s 9 0.933142 1 C pz 6 -0.736728 1 C s 5 0.403113 1 C pz 7 0.358125 1 C px 18 -0.342543 2 N pz 8 -0.195842 1 C py 16 -0.172838 2 N px 3 0.153720 1 C px 14 -0.150564 2 N pz Vector 11 Occ=0.000000D+00 E= 3.510075D-01 MO Center= 5.4D-01, -3.0D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.318264 2 N s 6 2.260390 1 C s 7 -1.509698 1 C px 9 1.036889 1 C pz 8 0.868290 1 C py 16 -0.814339 2 N px 18 0.608229 2 N pz 17 0.468780 2 N py 20 -0.447467 3 H s Vector 12 Occ=0.000000D+00 E= 7.012077D-01 MO Center= 5.0D-01, -2.7D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927922 1 C py 4 0.912201 1 C py 7 -0.528212 1 C px 3 0.519263 1 C px Vector 13 Occ=0.000000D+00 E= 7.480062D-01 MO Center= 7.3D-01, -4.1D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001908 1 C pz 7 0.770005 1 C px 3 -0.749942 1 C px 20 0.692113 3 H s 5 -0.603509 1 C pz 8 -0.429711 1 C py 4 0.421713 1 C py 16 -0.203112 2 N px 2 -0.183250 1 C s Vector 14 Occ=0.000000D+00 E= 8.194697D-01 MO Center= 1.5D-01, -7.7D-02, -4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952242 1 C s 5 0.852132 1 C pz 20 -0.849557 3 H s 9 -0.689584 1 C pz 3 -0.581107 1 C px 16 -0.523947 2 N px 18 0.472729 2 N pz 19 0.456687 3 H s 15 -0.413745 2 N s 4 0.338112 1 C py Vector 15 Occ=0.000000D+00 E= 8.778450D-01 MO Center= -4.3D-02, 2.8D-02, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.174506 3 H s 20 -0.799720 3 H s 15 0.629403 2 N s 6 -0.568089 1 C s 16 0.452054 2 N px 18 -0.413894 2 N pz 7 0.380725 1 C px 5 -0.299518 1 C pz 17 -0.260883 2 N py 8 -0.214875 1 C py Vector 16 Occ=0.000000D+00 E= 1.107169D+00 MO Center= -3.7D-01, 2.3D-01, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.243211 2 N pz 14 -1.031053 2 N pz 7 -0.404849 1 C px 6 0.345732 1 C s 15 -0.278605 2 N s 9 -0.237657 1 C pz 8 0.228418 1 C py Vector 17 Occ=0.000000D+00 E= 1.114837D+00 MO Center= -4.1D-01, 2.5D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.030843 2 N py 13 -0.902846 2 N py 16 0.586814 2 N px 12 -0.513951 2 N px 8 -0.400667 1 C py 7 -0.228077 1 C px center of mass -------------- x = -0.00856157 y = 0.02808884 z = -0.23803617 moments of inertia (a.u.) ------------------ 23.438945314917 9.775394461790 13.113662456149 9.775394461790 34.783726164240 -7.617832201424 13.113662456149 -7.617832201424 22.604775675375 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.022397 0.068557 0.068557 -0.114717 1 0 1 0 -0.019312 -0.199024 -0.199024 0.378737 1 0 0 1 -0.763820 1.958157 1.958157 -4.680135 2 2 0 0 -9.497380 -8.992440 -8.992440 8.487500 2 1 1 0 0.425547 2.657979 2.657979 -4.890411 2 1 0 1 0.845438 3.686745 3.686745 -6.528051 2 0 2 0 -9.010427 -5.917878 -5.917878 2.825330 2 0 1 1 -0.482778 -2.100408 -2.100408 3.718037 2 0 0 2 -6.695328 -10.344540 -10.344540 13.993752 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.863916 -0.473440 -0.805921 0.056474 -0.031607 0.062886 2 N -0.756816 0.459885 0.443976 -0.013850 0.007659 -0.026209 3 H -0.000506 0.000182 -2.952440 -0.042624 0.023948 -0.036677 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.828891 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 308.6 Time prior to 1st pass: 308.6 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301698 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608921 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7910554759 -1.16D+02 1.79D-02 1.09D-01 308.7 d= 0,ls=0.0,diis 2 -92.8045951450 -1.35D-02 9.18D-03 2.43D-02 308.8 d= 0,ls=0.0,diis 3 -92.8022186200 2.38D-03 6.14D-03 4.78D-02 308.8 d= 0,ls=0.0,diis 4 -92.8069337962 -4.72D-03 1.92D-03 4.81D-03 308.8 d= 0,ls=0.0,diis 5 -92.8075250518 -5.91D-04 2.47D-04 1.27D-05 308.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8075282774 -3.23D-06 4.86D-05 5.70D-07 308.9 d= 0,ls=0.0,diis 7 -92.8075284245 -1.47D-07 8.67D-06 9.26D-09 308.9 Total DFT energy = -92.807528424485 One electron energy = -170.081925563765 Coulomb energy = 66.764318482838 Exchange-Corr. energy = -12.450485524408 Nuclear repulsion energy = 22.960564180851 Numeric. integr. density = 14.000000135163 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431144D+01 MO Center= -4.3D-01, 2.6D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984708 2 N s Vector 2 Occ=2.000000D+00 E=-1.019501D+01 MO Center= 5.2D-01, -2.8D-01, -3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984841 1 C s Vector 3 Occ=2.000000D+00 E=-9.702979D-01 MO Center= -6.6D-02, 5.2D-02, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.531018 2 N s 10 -0.190502 2 N s 11 0.191083 2 N s 2 0.168792 1 C s 3 -0.169320 1 C px Vector 4 Occ=2.000000D+00 E=-5.075729D-01 MO Center= 1.1D-01, -5.6D-02, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.491760 2 N s 6 -0.416209 1 C s 5 0.256514 1 C pz 19 -0.232170 3 H s 20 -0.217701 3 H s 9 0.168590 1 C pz 14 0.161832 2 N pz Vector 5 Occ=2.000000D+00 E=-4.161095D-01 MO Center= -2.7D-01, 1.7D-01, -5.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.487138 2 N s 6 -0.375632 1 C s 12 -0.306054 2 N px 16 -0.252568 2 N px 5 -0.207084 1 C pz 13 0.173723 2 N py 20 0.164903 3 H s Vector 6 Occ=2.000000D+00 E=-3.704686D-01 MO Center= -4.8D-02, 4.2D-02, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.349255 2 N py 17 0.333878 2 N py 4 0.287187 1 C py 8 0.254657 1 C py 12 0.199022 2 N px 16 0.190259 2 N px 3 0.163652 1 C px Vector 7 Occ=2.000000D+00 E=-3.290062D-01 MO Center= 2.3D-01, -1.2D-01, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489896 1 C s 3 0.330312 1 C px 18 0.316070 2 N pz 14 0.310287 2 N pz 4 -0.188680 1 C py 12 -0.186716 2 N px 7 0.176721 1 C px 16 -0.167404 2 N px Vector 8 Occ=0.000000D+00 E=-1.036519D-01 MO Center= -4.2D-02, 3.3D-02, -6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.635447 3 H s 6 -0.504055 1 C s 18 0.443459 2 N pz 14 0.352042 2 N pz 19 0.249004 3 H s 16 0.199094 2 N px 12 0.166795 2 N px Vector 9 Occ=0.000000D+00 E= 1.482448D-02 MO Center= 1.7D-01, -8.3D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571121 1 C py 17 -0.504261 2 N py 4 0.365478 1 C py 13 -0.335685 2 N py 7 0.325450 1 C px 16 -0.287350 2 N px 3 0.208265 1 C px 12 -0.191288 2 N px Vector 10 Occ=0.000000D+00 E= 6.833427D-02 MO Center= 2.1D-01, -1.1D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.050635 3 H s 9 0.875294 1 C pz 6 -0.509214 1 C s 5 0.434414 1 C pz 18 -0.355095 2 N pz 7 0.270678 1 C px 14 -0.176307 2 N pz Vector 11 Occ=0.000000D+00 E= 3.609326D-01 MO Center= 5.9D-01, -3.2D-01, -4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.277413 2 N s 6 2.260831 1 C s 7 -1.652927 1 C px 8 0.949139 1 C py 16 -0.906389 2 N px 9 0.715752 1 C pz 20 -0.561234 3 H s 17 0.520909 2 N py 18 0.436569 2 N pz 12 -0.165765 2 N px Vector 12 Occ=0.000000D+00 E= 7.030557D-01 MO Center= 5.6D-01, -3.1D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927403 1 C py 4 0.910844 1 C py 7 -0.528479 1 C px 3 0.519044 1 C px Vector 13 Occ=0.000000D+00 E= 7.435977D-01 MO Center= 6.4D-01, -3.5D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.111549 1 C pz 20 0.922015 3 H s 5 -0.786269 1 C pz 7 0.586104 1 C px 3 -0.561241 1 C px 19 -0.344359 3 H s 8 -0.322771 1 C py 4 0.311887 1 C py 16 -0.153682 2 N px 2 -0.151915 1 C s Vector 14 Occ=0.000000D+00 E= 8.040225D-01 MO Center= 2.9D-01, -1.5D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.864552 1 C s 3 0.808952 1 C px 5 -0.652974 1 C pz 16 0.601684 2 N px 9 0.502678 1 C pz 20 0.475545 3 H s 4 -0.467572 1 C py 15 0.408303 2 N s 18 -0.355234 2 N pz 17 -0.346453 2 N py Vector 15 Occ=0.000000D+00 E= 8.696967D-01 MO Center= 6.6D-02, -3.5D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.185358 3 H s 20 -0.922684 3 H s 15 0.630701 2 N s 7 0.516574 1 C px 18 -0.417977 2 N pz 16 0.389233 2 N px 5 -0.322124 1 C pz 6 -0.298021 1 C s 8 -0.291595 1 C py 9 0.274737 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091151D+00 MO Center= -4.1D-01, 2.5D-01, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.142239 2 N pz 14 -1.016416 2 N pz 6 0.395876 1 C s 9 -0.338252 1 C pz 7 -0.295089 1 C px 2 -0.220618 1 C s 16 0.210806 2 N px 12 -0.184889 2 N px 15 -0.183963 2 N s 8 0.164744 1 C py Vector 17 Occ=0.000000D+00 E= 1.108305D+00 MO Center= -4.3D-01, 2.6D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.028633 2 N py 13 -0.901361 2 N py 16 0.586186 2 N px 12 -0.513657 2 N px 8 -0.401383 1 C py 7 -0.228722 1 C px center of mass -------------- x = 0.01406564 y = 0.01877987 z = -0.27030183 moments of inertia (a.u.) ------------------ 20.054079911190 11.926899901824 10.796844104267 11.926899901824 33.932913633584 -6.285715615179 10.796844104267 -6.285715615179 27.598728025842 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.008625 -0.099774 -0.099774 0.190923 1 0 1 0 -0.002258 -0.127578 -0.127578 0.252898 1 0 0 1 -0.710721 2.202410 2.202410 -5.115541 2 2 0 0 -9.896392 -10.133721 -10.133721 10.371050 2 1 1 0 0.591061 3.275163 3.275163 -5.959265 2 1 0 1 0.795022 3.121808 3.121808 -5.448594 2 0 2 0 -9.214203 -6.324282 -6.324282 3.434361 2 0 1 1 -0.449831 -1.761925 -1.761925 3.074020 2 0 0 2 -6.476217 -9.191892 -9.191892 11.907567 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.979346 -0.535321 -0.670512 0.048249 -0.026872 0.061706 2 N -0.812082 0.494967 0.265687 -0.011394 0.006333 -0.015956 3 H -0.000577 0.000054 -2.952274 -0.036855 0.020540 -0.045751 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.807528 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 309.1 Time prior to 1st pass: 309.1 #quartets = 3.073D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301685 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608840 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7708599978 -1.15D+02 1.98D-02 1.35D-01 309.5 d= 0,ls=0.0,diis 2 -92.7869201190 -1.61D-02 1.08D-02 3.62D-02 309.5 d= 0,ls=0.0,diis 3 -92.7843533229 2.57D-03 7.01D-03 6.26D-02 309.5 d= 0,ls=0.0,diis 4 -92.7906763897 -6.32D-03 2.20D-03 5.14D-03 309.6 d= 0,ls=0.0,diis 5 -92.7913331427 -6.57D-04 3.44D-04 2.32D-05 309.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7913392773 -6.13D-06 7.41D-05 1.04D-06 309.6 d= 0,ls=0.0,diis 7 -92.7913395679 -2.91D-07 1.52D-05 2.14D-08 309.7 d= 0,ls=0.0,diis 8 -92.7913395588 9.04D-09 8.80D-06 1.14D-07 309.7 Total DFT energy = -92.791339558818 One electron energy = -169.542886413897 Coulomb energy = 66.472976399265 Exchange-Corr. energy = -12.428675546974 Nuclear repulsion energy = 22.707246002788 Numeric. integr. density = 14.000000403827 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431862D+01 MO Center= -4.4D-01, 2.7D-01, 4.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984656 2 N s Vector 2 Occ=2.000000D+00 E=-1.019976D+01 MO Center= 5.7D-01, -3.1D-01, -2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984827 1 C s Vector 3 Occ=2.000000D+00 E=-9.747328D-01 MO Center= -5.3D-02, 4.7D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.539562 2 N s 10 -0.190946 2 N s 11 0.189779 2 N s 3 -0.174923 1 C px 2 0.165277 1 C s 12 0.154486 2 N px Vector 4 Occ=2.000000D+00 E=-4.884252D-01 MO Center= 7.4D-02, -3.1D-02, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499465 2 N s 6 -0.381018 1 C s 5 0.240247 1 C pz 20 -0.234741 3 H s 19 -0.218287 3 H s 14 0.198598 2 N pz 9 0.174297 1 C pz 18 0.162745 2 N pz Vector 5 Occ=2.000000D+00 E=-4.298526D-01 MO Center= -2.6D-01, 1.7D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.502678 2 N s 6 -0.416757 1 C s 12 -0.289044 2 N px 16 -0.224723 2 N px 20 0.187418 3 H s 5 -0.179972 1 C pz 13 0.163581 2 N py 2 -0.153465 1 C s Vector 6 Occ=2.000000D+00 E=-3.714582D-01 MO Center= -4.8D-02, 4.5D-02, -7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.353013 2 N py 17 0.342907 2 N py 4 0.281129 1 C py 8 0.248157 1 C py 12 0.201432 2 N px 16 0.195666 2 N px 3 0.160415 1 C px Vector 7 Occ=2.000000D+00 E=-3.232420D-01 MO Center= 3.4D-01, -1.8D-01, -8.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573418 1 C s 3 0.338898 1 C px 18 0.252911 2 N pz 12 -0.235331 2 N px 14 0.235179 2 N pz 16 -0.226506 2 N px 4 -0.193522 1 C py 7 0.162817 1 C px Vector 8 Occ=0.000000D+00 E=-1.049426D-01 MO Center= -9.0D-02, 6.0D-02, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.713742 3 H s 18 0.475069 2 N pz 6 -0.418652 1 C s 14 0.373474 2 N pz 19 0.267817 3 H s Vector 9 Occ=0.000000D+00 E= 1.084523D-02 MO Center= 2.1D-01, -1.1D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565107 1 C py 17 -0.491548 2 N py 4 0.373064 1 C py 13 -0.332051 2 N py 7 0.322454 1 C px 16 -0.280480 2 N px 3 0.212872 1 C px 12 -0.189470 2 N px Vector 10 Occ=0.000000D+00 E= 3.008733D-02 MO Center= 2.9D-01, -1.6D-01, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.813710 1 C pz 20 0.760988 3 H s 5 0.460722 1 C pz 18 -0.381854 2 N pz 6 -0.326995 1 C s 14 -0.215843 2 N pz 7 0.191899 1 C px Vector 11 Occ=0.000000D+00 E= 3.692944D-01 MO Center= 6.2D-01, -3.4D-01, -3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.222281 2 N s 6 2.193455 1 C s 7 -1.728217 1 C px 8 0.991055 1 C py 16 -0.974507 2 N px 17 0.558895 2 N py 20 -0.550589 3 H s 9 0.424054 1 C pz 18 0.244182 2 N pz 12 -0.191748 2 N px Vector 12 Occ=0.000000D+00 E= 7.051583D-01 MO Center= 6.2D-01, -3.4D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927081 1 C py 4 0.909287 1 C py 7 -0.529002 1 C px 3 0.518850 1 C px Vector 13 Occ=0.000000D+00 E= 7.318258D-01 MO Center= 5.2D-01, -2.8D-01, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.092230 1 C pz 20 1.034280 3 H s 5 -0.813993 1 C pz 19 -0.510980 3 H s 3 -0.433099 1 C px 7 0.415922 1 C px 4 0.237689 1 C py 8 -0.224659 1 C py 16 -0.173238 2 N px Vector 14 Occ=0.000000D+00 E= 7.873107D-01 MO Center= 3.6D-01, -1.9D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.827798 1 C px 6 -0.709376 1 C s 16 0.634979 2 N px 5 -0.616990 1 C pz 9 0.539092 1 C pz 4 -0.479508 1 C py 15 0.454582 2 N s 17 -0.365968 2 N py 18 -0.314040 2 N pz 7 -0.225997 1 C px Vector 15 Occ=0.000000D+00 E= 8.591978D-01 MO Center= 2.8D-01, -1.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.105025 3 H s 20 -0.959149 3 H s 7 0.586928 1 C px 15 0.464470 2 N s 18 -0.365647 2 N pz 3 -0.348456 1 C px 8 -0.331256 1 C py 9 0.314598 1 C pz 5 -0.286601 1 C pz 2 -0.236028 1 C s Vector 16 Occ=0.000000D+00 E= 1.083790D+00 MO Center= -3.6D-01, 2.2D-01, 3.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.047725 2 N pz 14 0.968399 2 N pz 6 -0.586572 1 C s 2 0.546580 1 C s 9 0.356234 1 C pz 16 -0.208837 2 N px 7 0.189249 1 C px Vector 17 Occ=0.000000D+00 E= 1.102001D+00 MO Center= -4.4D-01, 2.7D-01, 4.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.025287 2 N py 13 -0.900013 2 N py 16 0.585052 2 N px 12 -0.513566 2 N px 8 -0.400598 1 C py 7 -0.228581 1 C px center of mass -------------- x = 0.04924118 y = 0.00249606 z = -0.29238451 moments of inertia (a.u.) ------------------ 17.575034554662 13.661776806606 7.296805342046 13.661776806606 33.524035404121 -4.276491772520 7.296805342046 -4.276491772520 31.639266367315 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.037040 -0.351466 -0.351466 0.665891 1 0 1 0 0.013234 -0.009899 -0.009899 0.033033 1 0 0 1 -0.681103 2.366152 2.366152 -5.413407 2 2 0 0 -10.278965 -11.103855 -11.103855 11.928745 2 1 1 0 0.752447 3.790510 3.790510 -6.828574 2 1 0 1 0.611931 2.226721 2.226721 -3.841511 2 0 2 0 -9.403363 -6.662806 -6.662806 3.922250 2 0 1 1 -0.340769 -1.234387 -1.234387 2.128006 2 0 0 2 -6.250982 -8.296886 -8.296886 10.342789 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.084466 -0.590762 -0.512262 0.037121 -0.020623 0.048200 2 N -0.834296 0.511056 0.087463 -0.013623 0.007819 0.003787 3 H -0.000835 0.000215 -2.952078 -0.023498 0.012805 -0.051987 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.791340 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 309.9 Time prior to 1st pass: 309.9 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301670 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608759 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7609916331 -1.15D+02 2.08D-02 1.53D-01 310.0 d= 0,ls=0.0,diis 2 -92.7786405108 -1.76D-02 1.14D-02 4.55D-02 310.0 d= 0,ls=0.0,diis 3 -92.7769888127 1.65D-03 7.10D-03 6.46D-02 310.1 d= 0,ls=0.0,diis 4 -92.7835854679 -6.60D-03 2.29D-03 4.88D-03 310.1 d= 0,ls=0.0,diis 5 -92.7842256061 -6.40D-04 3.95D-04 3.05D-05 310.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7842337560 -8.15D-06 8.86D-05 1.28D-06 310.2 d= 0,ls=0.0,diis 7 -92.7842341453 -3.89D-07 1.81D-05 2.48D-08 310.2 d= 0,ls=0.0,diis 8 -92.7842341383 6.92D-09 8.93D-06 1.06D-07 310.2 Total DFT energy = -92.784234138331 One electron energy = -169.175021843557 Coulomb energy = 66.277121508665 Exchange-Corr. energy = -12.417573431584 Nuclear repulsion energy = 22.531239628144 Numeric. integr. density = 14.000000668236 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432224D+01 MO Center= -4.4D-01, 2.7D-01, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984623 2 N s Vector 2 Occ=2.000000D+00 E=-1.020358D+01 MO Center= 6.2D-01, -3.4D-01, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984790 1 C s Vector 3 Occ=2.000000D+00 E=-9.772701D-01 MO Center= -3.4D-02, 3.8D-02, -1.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.548599 2 N s 10 -0.191562 2 N s 11 0.188350 2 N s 3 -0.175715 1 C px 2 0.162236 1 C s 12 0.158809 2 N px Vector 4 Occ=2.000000D+00 E=-4.715865D-01 MO Center= 4.8D-02, -1.4D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.421813 2 N s 6 -0.282780 1 C s 20 -0.267551 3 H s 14 0.245943 2 N pz 5 0.240649 1 C pz 18 0.220551 2 N pz 19 -0.219158 3 H s 9 0.183758 1 C pz Vector 5 Occ=2.000000D+00 E=-4.454494D-01 MO Center= -2.5D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.572510 2 N s 6 -0.491566 1 C s 12 -0.270786 2 N px 16 -0.193948 2 N px 2 -0.172624 1 C s 20 0.168976 3 H s 13 0.153053 2 N py Vector 6 Occ=2.000000D+00 E=-3.715109D-01 MO Center= -3.9D-02, 4.1D-02, -9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.354982 2 N py 17 0.349660 2 N py 4 0.277058 1 C py 8 0.243662 1 C py 12 0.202821 2 N px 16 0.199780 2 N px 3 0.158299 1 C px Vector 7 Occ=2.000000D+00 E=-3.185297D-01 MO Center= 4.4D-01, -2.3D-01, -7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.626407 1 C s 3 0.342767 1 C px 12 -0.266904 2 N px 16 -0.266684 2 N px 4 -0.195467 1 C py 18 0.174264 2 N pz 7 0.155095 1 C px 13 0.154508 2 N py 17 0.154662 2 N py 14 0.153004 2 N pz Vector 8 Occ=0.000000D+00 E=-9.834611D-02 MO Center= -9.2D-02, 6.0D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.816402 3 H s 18 0.465184 2 N pz 14 0.356642 2 N pz 6 -0.329590 1 C s 19 0.286319 3 H s 15 -0.210452 2 N s Vector 9 Occ=0.000000D+00 E= 1.328114D-03 MO Center= 3.5D-01, -1.8D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.756441 1 C pz 5 0.470576 1 C pz 20 0.451963 3 H s 18 -0.439622 2 N pz 14 -0.274401 2 N pz 6 -0.182993 1 C s Vector 10 Occ=0.000000D+00 E= 7.872196D-03 MO Center= 2.5D-01, -1.3D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.559536 1 C py 17 -0.482453 2 N py 4 0.378989 1 C py 13 -0.328958 2 N py 7 0.319694 1 C px 16 -0.275651 2 N px 3 0.216537 1 C px 12 -0.187951 2 N px Vector 11 Occ=0.000000D+00 E= 3.745875D-01 MO Center= 6.3D-01, -3.4D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.168895 2 N s 6 2.105358 1 C s 7 -1.748304 1 C px 16 -1.010456 2 N px 8 1.000896 1 C py 17 0.577943 2 N py 20 -0.468695 3 H s 12 -0.208643 2 N px 9 0.151422 1 C pz Vector 12 Occ=0.000000D+00 E= 7.070708D-01 MO Center= 6.6D-01, -3.6D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927090 1 C py 4 0.907716 1 C py 7 -0.529703 1 C px 3 0.518635 1 C px Vector 13 Occ=0.000000D+00 E= 7.210042D-01 MO Center= 4.1D-01, -2.2D-01, -5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.095783 3 H s 9 0.965521 1 C pz 5 -0.733573 1 C pz 19 -0.629743 3 H s 3 -0.439292 1 C px 7 0.359783 1 C px 16 -0.253081 2 N px 4 0.241349 1 C py 8 -0.192869 1 C py 15 -0.180541 2 N s Vector 14 Occ=0.000000D+00 E= 7.637189D-01 MO Center= 4.7D-01, -2.5D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.736794 1 C pz 3 0.706372 1 C px 5 -0.708261 1 C pz 16 0.533953 2 N px 6 -0.489928 1 C s 4 -0.412911 1 C py 15 0.382564 2 N s 19 0.318886 3 H s 17 -0.308395 2 N py 18 -0.252194 2 N pz Vector 15 Occ=0.000000D+00 E= 8.573686D-01 MO Center= 3.7D-01, -2.0D-01, -8.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.961642 3 H s 20 -0.901933 3 H s 3 -0.558139 1 C px 7 0.555495 1 C px 18 -0.366441 2 N pz 15 0.324519 2 N s 4 0.315338 1 C py 8 -0.313347 1 C py 9 0.306980 1 C pz 5 -0.270538 1 C pz Vector 16 Occ=0.000000D+00 E= 1.084553D+00 MO Center= -1.9D-01, 1.3D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.932432 2 N pz 14 -0.868535 2 N pz 2 -0.846300 1 C s 6 0.793532 1 C s 9 -0.337212 1 C pz 20 -0.214118 3 H s 19 0.195687 3 H s 16 0.185923 2 N px Vector 17 Occ=0.000000D+00 E= 1.097623D+00 MO Center= -4.4D-01, 2.7D-01, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021889 2 N py 13 -0.899292 2 N py 16 0.583873 2 N px 12 -0.513823 2 N px 8 -0.399406 1 C py 7 -0.228200 1 C px center of mass -------------- x = 0.09227098 y = -0.01816545 z = -0.31122413 moments of inertia (a.u.) ------------------ 16.137815427437 14.737035280861 2.924574564328 14.737035280861 33.420155061993 -1.772193745320 2.924574564328 -1.772193745320 34.169155671555 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.044789 -0.645865 -0.645865 1.246941 1 0 1 0 0.016643 0.131285 0.131285 -0.245928 1 0 0 1 -0.680078 2.493721 2.493721 -5.667519 2 2 0 0 -10.562806 -11.769810 -11.769810 12.976815 2 1 1 0 0.876795 4.133653 4.133653 -7.390511 2 1 0 1 0.309653 1.079231 1.079231 -1.848810 2 0 2 0 -9.534773 -6.880268 -6.880268 4.225764 2 0 1 1 -0.163937 -0.562957 -0.562957 0.961977 2 0 0 2 -6.047404 -7.762879 -7.762879 9.478354 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.170161 -0.634427 -0.341813 0.024865 -0.013811 0.030167 2 N -0.824721 0.508609 -0.094951 -0.018171 0.010740 0.027125 3 H -0.000979 0.000374 -2.951987 -0.006694 0.003071 -0.057292 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 10 energy= -92.784234 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 310.4 Time prior to 1st pass: 310.4 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301652 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608667 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7628316697 -1.15D+02 2.10D-02 1.60D-01 310.8 d= 0,ls=0.0,diis 2 -92.7809100362 -1.81D-02 1.12D-02 4.97D-02 310.8 d= 0,ls=0.0,diis 3 -92.7802561431 6.54D-04 6.85D-03 6.00D-02 310.9 d= 0,ls=0.0,diis 4 -92.7863394195 -6.08D-03 2.25D-03 4.55D-03 310.9 d= 0,ls=0.0,diis 5 -92.7869449101 -6.05D-04 3.70D-04 2.88D-05 310.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7869523640 -7.45D-06 8.26D-05 1.12D-06 311.0 d= 0,ls=0.0,diis 7 -92.7869527125 -3.48D-07 1.48D-05 1.61D-08 311.0 d= 0,ls=0.0,diis 8 -92.7869527112 1.28D-09 6.49D-06 4.52D-08 311.1 Total DFT energy = -92.786952711182 One electron energy = -169.011293255433 Coulomb energy = 66.195686810708 Exchange-Corr. energy = -12.416513900363 Nuclear repulsion energy = 22.445167633905 Numeric. integr. density = 14.000000474016 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432119D+01 MO Center= -4.2D-01, 2.6D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984627 2 N s Vector 2 Occ=2.000000D+00 E=-1.020663D+01 MO Center= 6.5D-01, -3.5D-01, -8.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984746 1 C s Vector 3 Occ=2.000000D+00 E=-9.768349D-01 MO Center= -1.1D-02, 2.6D-02, -2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557852 2 N s 10 -0.192401 2 N s 11 0.186908 2 N s 3 -0.172162 1 C px 2 0.159843 1 C s 12 0.159339 2 N px Vector 4 Occ=2.000000D+00 E=-4.705748D-01 MO Center= -1.0D-01, 7.4D-02, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.305601 3 H s 14 0.294103 2 N pz 18 0.275293 2 N pz 6 0.225125 1 C s 19 -0.214116 3 H s 5 0.198642 1 C pz 15 -0.171558 2 N s 12 0.153565 2 N px Vector 5 Occ=2.000000D+00 E=-4.483479D-01 MO Center= -9.5D-02, 7.4D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.679492 2 N s 6 -0.521557 1 C s 12 -0.204310 2 N px 2 -0.156510 1 C s 10 -0.152655 2 N s Vector 6 Occ=2.000000D+00 E=-3.701291D-01 MO Center= -1.9D-02, 3.3D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.354792 2 N py 17 0.353948 2 N py 4 0.275140 1 C py 8 0.241265 1 C py 12 0.203240 2 N px 16 0.202757 2 N px 3 0.157613 1 C px Vector 7 Occ=2.000000D+00 E=-3.154163D-01 MO Center= 5.0D-01, -2.6D-01, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.650657 1 C s 3 0.339164 1 C px 16 -0.286818 2 N px 12 -0.281750 2 N px 4 -0.193078 1 C py 17 0.165770 2 N py 13 0.162563 2 N py 7 0.150099 1 C px Vector 8 Occ=0.000000D+00 E=-8.762102D-02 MO Center= 1.6D-02, -3.3D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.897575 3 H s 18 0.373962 2 N pz 15 -0.308823 2 N s 19 0.296505 3 H s 9 0.286110 1 C pz 14 0.274767 2 N pz 6 -0.246215 1 C s 5 0.223147 1 C pz Vector 9 Occ=0.000000D+00 E=-1.138314D-02 MO Center= 3.0D-01, -1.5D-01, -6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.672877 1 C pz 18 -0.544323 2 N pz 5 0.433490 1 C pz 14 -0.355404 2 N pz Vector 10 Occ=0.000000D+00 E= 6.128450D-03 MO Center= 2.9D-01, -1.4D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.554707 1 C py 17 -0.477677 2 N py 4 0.382732 1 C py 13 -0.326270 2 N py 7 0.317759 1 C px 16 -0.273633 2 N px 3 0.219244 1 C px 12 -0.186900 2 N px Vector 11 Occ=0.000000D+00 E= 3.765802D-01 MO Center= 6.4D-01, -3.4D-01, -5.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.120829 2 N s 6 2.020599 1 C s 7 -1.721878 1 C px 16 -1.012679 2 N px 8 0.984681 1 C py 17 0.577883 2 N py 20 -0.361621 3 H s 12 -0.212482 2 N px Vector 12 Occ=0.000000D+00 E= 7.087800D-01 MO Center= 7.0D-01, -3.8D-01, -8.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927302 1 C py 4 0.906024 1 C py 7 -0.531214 1 C px 3 0.519029 1 C px Vector 13 Occ=0.000000D+00 E= 7.138736D-01 MO Center= 3.3D-01, -1.8D-01, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.120235 3 H s 9 0.763248 1 C pz 19 -0.717207 3 H s 5 -0.588154 1 C pz 3 -0.520239 1 C px 7 0.410626 1 C px 16 -0.325335 2 N px 4 0.289213 1 C py 8 -0.223793 1 C py 15 -0.197455 2 N s Vector 14 Occ=0.000000D+00 E= 7.449128D-01 MO Center= 6.1D-01, -3.3D-01, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932004 1 C pz 5 -0.828900 1 C pz 3 0.575756 1 C px 16 0.368848 2 N px 4 -0.342266 1 C py 6 -0.307835 1 C s 19 0.256681 3 H s 15 0.242421 2 N s 7 -0.237092 1 C px 17 -0.213905 2 N py Vector 15 Occ=0.000000D+00 E= 8.580521D-01 MO Center= 3.4D-01, -1.8D-01, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.880368 3 H s 19 0.874231 3 H s 3 -0.626748 1 C px 7 0.474469 1 C px 18 -0.402068 2 N pz 4 0.354855 1 C py 6 0.325790 1 C s 5 -0.278129 1 C pz 9 0.269653 1 C pz 8 -0.267750 1 C py Vector 16 Occ=0.000000D+00 E= 1.089029D+00 MO Center= 3.9D-02, -1.3D-03, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.098165 1 C s 6 -0.987028 1 C s 18 -0.797043 2 N pz 14 0.734222 2 N pz 9 0.296409 1 C pz 20 0.247655 3 H s 19 -0.230527 3 H s 16 -0.154728 2 N px Vector 17 Occ=0.000000D+00 E= 1.095605D+00 MO Center= -4.2D-01, 2.6D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.018028 2 N py 13 -0.899143 2 N py 16 0.583177 2 N px 12 -0.515072 2 N px 8 -0.397041 1 C py 7 -0.227441 1 C px center of mass -------------- x = 0.13901860 y = -0.04046844 z = -0.32787470 moments of inertia (a.u.) ------------------ 15.902524586288 15.053971105008 -1.875920791181 15.053971105008 33.621948466663 0.965115436808 -1.875920791181 0.965115436808 34.937603117655 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027350 -0.952760 -0.952760 1.878170 1 0 1 0 0.005115 0.276106 0.276106 -0.547098 1 0 0 1 -0.702793 2.594664 2.594664 -5.892120 2 2 0 0 -10.685162 -12.054739 -12.054739 13.424316 2 1 1 0 0.933431 4.267902 4.267902 -7.602373 2 1 0 1 -0.059083 -0.191365 -0.191365 0.323647 2 0 2 0 -9.585750 -6.956022 -6.956022 4.326293 2 0 1 1 0.050046 0.176892 0.176892 -0.303738 2 0 0 2 -5.908906 -7.665221 -7.665221 9.421537 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.231006 -0.663555 -0.164589 0.018549 -0.010425 0.013474 2 N -0.786681 0.490548 -0.278940 -0.027412 0.016433 0.048604 3 H -0.001100 0.000402 -2.952007 0.008863 -0.006009 -0.062078 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.786953 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 311.2 Time prior to 1st pass: 311.2 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301639 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608597 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7747950931 -1.15D+02 2.03D-02 1.53D-01 311.5 d= 0,ls=0.0,diis 2 -92.7919171124 -1.71D-02 1.06D-02 4.90D-02 311.5 d= 0,ls=0.0,diis 3 -92.7915760050 3.41D-04 6.66D-03 5.55D-02 311.6 d= 0,ls=0.0,diis 4 -92.7970997269 -5.52D-03 2.14D-03 4.19D-03 311.6 d= 0,ls=0.0,diis 5 -92.7976656311 -5.66D-04 2.94D-04 2.03D-05 311.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7976706078 -4.98D-06 6.63D-05 7.59D-07 311.7 d= 0,ls=0.0,diis 7 -92.7976708383 -2.31D-07 1.05D-05 1.02D-08 311.7 d= 0,ls=0.0,diis 8 -92.7976708390 -6.46D-10 4.74D-06 1.68D-08 311.7 Total DFT energy = -92.797670838995 One electron energy = -168.988520643855 Coulomb energy = 66.193802350214 Exchange-Corr. energy = -12.422030005852 Nuclear repulsion energy = 22.419077460498 Numeric. integr. density = 14.000000470923 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431704D+01 MO Center= -3.8D-01, 2.4D-01, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984662 2 N s Vector 2 Occ=2.000000D+00 E=-1.020863D+01 MO Center= 6.7D-01, -3.6D-01, 9.4D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984706 1 C s Vector 3 Occ=2.000000D+00 E=-9.727325D-01 MO Center= 1.5D-02, 1.3D-02, -2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.568360 2 N s 10 -0.193732 2 N s 11 0.185911 2 N s 3 -0.164198 1 C px 2 0.157667 1 C s 12 0.155813 2 N px Vector 4 Occ=2.000000D+00 E=-4.918827D-01 MO Center= -1.4D-01, 9.7D-02, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.345910 1 C s 15 -0.313339 2 N s 14 0.293430 2 N pz 20 -0.271010 3 H s 18 0.259899 2 N pz 19 -0.201284 3 H s 12 0.160064 2 N px Vector 5 Occ=2.000000D+00 E=-4.326382D-01 MO Center= -2.9D-02, 3.8D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600257 2 N s 6 -0.442998 1 C s 12 -0.187455 2 N px 14 0.170179 2 N pz 18 0.159378 2 N pz 5 0.154097 1 C pz Vector 6 Occ=2.000000D+00 E=-3.672808D-01 MO Center= 4.4D-03, 2.1D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.357684 2 N py 13 0.353799 2 N py 4 0.273676 1 C py 8 0.239340 1 C py 16 0.205648 2 N px 12 0.203415 2 N px 3 0.157349 1 C px Vector 7 Occ=2.000000D+00 E=-3.135081D-01 MO Center= 5.3D-01, -2.8D-01, 5.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.660448 1 C s 3 0.324070 1 C px 16 -0.292757 2 N px 12 -0.283293 2 N px 4 -0.183924 1 C py 17 0.168928 2 N py 13 0.163181 2 N py Vector 8 Occ=0.000000D+00 E=-8.161395D-02 MO Center= 2.2D-01, -1.2D-01, -9.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.837851 3 H s 9 0.441691 1 C pz 15 -0.369686 2 N s 5 0.346535 1 C pz 19 0.278294 3 H s 18 0.210855 2 N pz 6 -0.171625 1 C s Vector 9 Occ=0.000000D+00 E=-1.391319D-03 MO Center= 1.7D-01, -7.6D-02, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.638970 2 N pz 9 -0.537946 1 C pz 20 0.414714 3 H s 14 0.408918 2 N pz 5 -0.329956 1 C pz 15 -0.243051 2 N s 16 -0.150105 2 N px Vector 10 Occ=0.000000D+00 E= 4.972431D-03 MO Center= 3.1D-01, -1.5D-01, -7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.551104 1 C py 17 -0.474993 2 N py 4 0.385117 1 C py 13 -0.322940 2 N py 7 0.316853 1 C px 16 -0.273093 2 N px 3 0.221420 1 C px 12 -0.185671 2 N px Vector 11 Occ=0.000000D+00 E= 3.762698D-01 MO Center= 6.3D-01, -3.4D-01, 4.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.069620 2 N s 6 1.946276 1 C s 7 -1.654992 1 C px 16 -0.982074 2 N px 8 0.945331 1 C py 17 0.558970 2 N py 9 -0.370511 1 C pz 18 -0.338925 2 N pz 20 -0.271009 3 H s 12 -0.204062 2 N px Vector 12 Occ=0.000000D+00 E= 7.110087D-01 MO Center= 7.1D-01, -3.8D-01, 2.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927439 1 C py 4 0.904524 1 C py 7 -0.533257 1 C px 3 0.520087 1 C px Vector 13 Occ=0.000000D+00 E= 7.137024D-01 MO Center= 3.3D-01, -1.8D-01, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.058308 3 H s 19 -0.741263 3 H s 3 -0.617181 1 C px 9 0.560664 1 C pz 7 0.517295 1 C px 5 -0.436822 1 C pz 4 0.347590 1 C py 16 -0.347055 2 N px 8 -0.288091 1 C py 17 0.200964 2 N py Vector 14 Occ=0.000000D+00 E= 7.342406D-01 MO Center= 7.0D-01, -3.7D-01, 4.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.045115 1 C pz 5 -0.917507 1 C pz 3 0.457683 1 C px 4 -0.278490 1 C py 7 -0.263168 1 C px 16 0.203458 2 N px 6 -0.178817 1 C s 8 0.168789 1 C py Vector 15 Occ=0.000000D+00 E= 8.588392D-01 MO Center= 2.7D-01, -1.4D-01, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.911366 3 H s 19 0.853859 3 H s 3 -0.621299 1 C px 18 -0.431542 2 N pz 7 0.382593 1 C px 4 0.352380 1 C py 6 0.330033 1 C s 12 -0.304781 2 N px 5 -0.288971 1 C pz 14 0.268645 2 N pz Vector 16 Occ=0.000000D+00 E= 1.093073D+00 MO Center= 2.6D-01, -1.3D-01, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.286102 1 C s 6 -1.173193 1 C s 18 -0.650746 2 N pz 14 0.586694 2 N pz 20 0.266227 3 H s 9 0.253971 1 C pz 19 -0.248908 3 H s 15 0.165015 2 N s Vector 17 Occ=0.000000D+00 E= 1.094769D+00 MO Center= -3.8D-01, 2.4D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013404 2 N py 13 -0.899443 2 N py 16 0.582653 2 N px 12 -0.517131 2 N px 8 -0.392953 1 C py 7 -0.225924 1 C px center of mass -------------- x = 0.18699840 y = -0.06392493 z = -0.33910842 moments of inertia (a.u.) ------------------ 16.953844017109 14.623579942472 -6.626507477692 14.623579942472 34.234963136684 3.665913953886 -6.626507477692 3.665913953886 33.973977072531 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000064 -1.263064 -1.263064 2.526065 1 0 1 0 -0.012405 0.425688 0.425688 -0.863781 1 0 0 1 -0.743829 2.649881 2.649881 -6.043590 2 2 0 0 -10.636058 -11.960646 -11.960646 13.285234 2 1 1 0 0.912464 4.192594 4.192594 -7.472724 2 1 0 1 -0.432458 -1.445196 -1.445196 2.457934 2 0 2 0 -9.557196 -6.892639 -6.892639 4.228081 2 0 1 1 0.265085 0.902857 0.902857 -1.540630 2 0 0 2 -5.862197 -8.020938 -8.020938 10.179678 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.265927 -0.678274 0.018112 0.022400 -0.012827 0.003155 2 N -0.724057 0.457906 -0.457171 -0.043169 0.025866 0.062489 3 H -0.001097 0.000518 -2.952062 0.020770 -0.013039 -0.065644 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.797671 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 311.9 Time prior to 1st pass: 311.9 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301624 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608505 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7937985560 -1.15D+02 1.89D-02 1.32D-01 312.5 d= 0,ls=0.0,diis 2 -92.8085141535 -1.47D-02 9.78D-03 4.47D-02 312.6 d= 0,ls=0.0,diis 3 -92.8078519349 6.62D-04 6.48D-03 5.19D-02 312.6 d= 0,ls=0.0,diis 4 -92.8130221786 -5.17D-03 1.92D-03 3.46D-03 312.6 d= 0,ls=0.0,diis 5 -92.8134952930 -4.73D-04 2.05D-04 1.08D-05 312.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8134978387 -2.55D-06 4.68D-05 3.66D-07 312.7 d= 0,ls=0.0,diis 7 -92.8134979492 -1.11D-07 8.00D-06 6.95D-09 312.8 Total DFT energy = -92.813497949171 One electron energy = -169.078803055409 Coulomb energy = 66.252995938821 Exchange-Corr. energy = -12.432643411588 Nuclear repulsion energy = 22.444952579004 Numeric. integr. density = 14.000000680229 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431189D+01 MO Center= -3.4D-01, 2.2D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984704 2 N s Vector 2 Occ=2.000000D+00 E=-1.020870D+01 MO Center= 6.7D-01, -3.6D-01, 1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984673 1 C s Vector 3 Occ=2.000000D+00 E=-9.659648D-01 MO Center= 4.0D-02, 5.7D-04, -2.7D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580214 2 N s 10 -0.195804 2 N s 11 0.186081 2 N s 2 0.155446 1 C s 3 -0.152141 1 C px Vector 4 Occ=2.000000D+00 E=-5.182409D-01 MO Center= -1.3D-01, 9.1D-02, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.354873 1 C s 15 -0.322598 2 N s 14 0.310747 2 N pz 18 0.258281 2 N pz 20 -0.247562 3 H s 19 -0.210984 3 H s 2 0.152556 1 C s Vector 5 Occ=2.000000D+00 E=-4.166604D-01 MO Center= -1.2D-03, 2.4D-02, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.552820 2 N s 6 -0.411943 1 C s 12 -0.204751 2 N px 14 0.181867 2 N pz 16 -0.180139 2 N px 18 0.173532 2 N pz Vector 6 Occ=2.000000D+00 E=-3.637925D-01 MO Center= 2.5D-02, 1.1D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.362576 2 N py 13 0.353637 2 N py 4 0.270833 1 C py 8 0.235603 1 C py 16 0.209574 2 N px 12 0.204407 2 N px 3 0.156545 1 C px Vector 7 Occ=2.000000D+00 E=-3.121670D-01 MO Center= 5.5D-01, -2.9D-01, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671536 1 C s 3 0.294075 1 C px 16 -0.290500 2 N px 12 -0.275145 2 N px 5 0.210070 1 C pz 17 0.167753 2 N py 4 -0.166112 1 C py 13 0.158578 2 N py Vector 8 Occ=0.000000D+00 E=-7.950983D-02 MO Center= 3.3D-01, -1.8D-01, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.702559 3 H s 9 0.492978 1 C pz 15 -0.393582 2 N s 5 0.382194 1 C pz 19 0.248178 3 H s 3 -0.160250 1 C px 7 -0.159515 1 C px Vector 9 Occ=0.000000D+00 E= 4.404914D-03 MO Center= 3.3D-01, -1.6D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.549833 1 C py 17 -0.472189 2 N py 4 0.386982 1 C py 7 0.317809 1 C px 13 -0.317949 2 N py 16 -0.272927 2 N px 3 0.223679 1 C px 12 -0.183776 2 N px Vector 10 Occ=0.000000D+00 E= 2.583047D-02 MO Center= 1.0D-01, -4.4D-02, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.750167 3 H s 18 0.669961 2 N pz 15 -0.441095 2 N s 9 -0.437045 1 C pz 14 0.401994 2 N pz 5 -0.239499 1 C pz 16 -0.210327 2 N px Vector 11 Occ=0.000000D+00 E= 3.765729D-01 MO Center= 6.1D-01, -3.2D-01, 1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.016266 2 N s 6 1.894970 1 C s 7 -1.562200 1 C px 16 -0.922700 2 N px 8 0.891475 1 C py 9 -0.625070 1 C pz 18 -0.528898 2 N pz 17 0.523605 2 N py 20 -0.231812 3 H s 12 -0.185784 2 N px Vector 12 Occ=0.000000D+00 E= 7.144212D-01 MO Center= 7.1D-01, -3.8D-01, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.926837 1 C py 4 0.903204 1 C py 7 -0.535739 1 C px 3 0.522080 1 C px Vector 13 Occ=0.000000D+00 E= 7.235171D-01 MO Center= 4.2D-01, -2.2D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.828306 3 H s 3 0.769522 1 C px 19 0.687654 3 H s 7 -0.653144 1 C px 4 -0.442543 1 C py 8 0.374303 1 C py 16 0.346547 2 N px 17 -0.200891 2 N py 9 -0.176309 1 C pz 14 0.155696 2 N pz Vector 14 Occ=0.000000D+00 E= 7.298523D-01 MO Center= 6.8D-01, -3.6D-01, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.143453 1 C pz 5 -1.015981 1 C pz 20 0.418000 3 H s 3 0.202543 1 C px Vector 15 Occ=0.000000D+00 E= 8.590099D-01 MO Center= 1.9D-01, -9.8D-02, -8.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.978902 3 H s 19 0.893310 3 H s 3 -0.568890 1 C px 18 -0.427289 2 N pz 12 -0.337590 2 N px 4 0.323566 1 C py 6 0.301206 1 C s 7 0.297326 1 C px 5 -0.286042 1 C pz 14 0.249134 2 N pz Vector 16 Occ=0.000000D+00 E= 1.093884D+00 MO Center= -3.4D-01, 2.2D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.008346 2 N py 13 -0.899659 2 N py 16 0.582844 2 N px 12 -0.520018 2 N px 8 -0.388096 1 C py 7 -0.224323 1 C px Vector 17 Occ=0.000000D+00 E= 1.097216D+00 MO Center= 4.2D-01, -2.2D-01, -2.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.408444 1 C s 6 -1.328217 1 C s 18 -0.503575 2 N pz 14 0.438425 2 N pz 20 0.279872 3 H s 19 -0.268930 3 H s 9 0.228388 1 C pz 15 0.212624 2 N s center of mass -------------- x = 0.22980992 y = -0.08497255 z = -0.33974298 moments of inertia (a.u.) ------------------ 19.270162816191 13.477175827000 -10.877648974264 13.477175827000 35.254443110958 6.074217557652 -10.877648974264 6.074217557652 31.340793298923 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.019836 -1.542130 -1.542130 3.104095 1 0 1 0 -0.026214 0.560887 0.560887 -1.147987 1 0 0 1 -0.801883 2.625045 2.625045 -6.051973 2 2 0 0 -10.434397 -11.489144 -11.489144 12.543892 2 1 1 0 0.820772 3.911340 3.911340 -7.001907 2 1 0 1 -0.756326 -2.570894 -2.570894 4.385462 2 0 2 0 -9.459724 -6.698051 -6.698051 3.936378 2 0 1 1 0.450401 1.548970 1.548970 -2.647539 2 0 0 2 -5.913154 -8.795503 -8.795503 11.677852 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.268025 -0.674995 0.208238 0.032910 -0.018977 0.002500 2 N -0.643270 0.414499 -0.621316 -0.060880 0.036367 0.063967 3 H -0.001165 0.000486 -2.952192 0.027971 -0.017390 -0.066467 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.813498 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 313.0 Time prior to 1st pass: 313.0 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301607 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608424 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8158055923 -1.15D+02 1.67D-02 1.02D-01 313.6 d= 0,ls=0.0,diis 2 -92.8271870903 -1.14D-02 8.84D-03 3.73D-02 313.6 d= 0,ls=0.0,diis 3 -92.8261823763 1.00D-03 6.07D-03 4.56D-02 313.7 d= 0,ls=0.0,diis 4 -92.8308312417 -4.65D-03 1.61D-03 2.45D-03 313.7 d= 0,ls=0.0,diis 5 -92.8311671284 -3.36D-04 1.34D-04 4.75D-06 313.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8311682382 -1.11D-06 2.79D-05 1.26D-07 313.8 d= 0,ls=0.0,diis 7 -92.8311682760 -3.78D-08 5.45D-06 3.28D-09 313.8 Total DFT energy = -92.831168275998 One electron energy = -169.343555929451 Coulomb energy = 66.401335535013 Exchange-Corr. energy = -12.449318537362 Nuclear repulsion energy = 22.560370655802 Numeric. integr. density = 14.000000256208 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430662D+01 MO Center= -2.9D-01, 1.9D-01, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984725 2 N s Vector 2 Occ=2.000000D+00 E=-1.020596D+01 MO Center= 6.5D-01, -3.4D-01, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984643 1 C s Vector 3 Occ=2.000000D+00 E=-9.590345D-01 MO Center= 6.2D-02, -1.1D-02, -2.9D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.591486 2 N s 10 -0.198608 2 N s 11 0.188083 2 N s 2 0.153589 1 C s Vector 4 Occ=2.000000D+00 E=-5.474571D-01 MO Center= -1.1D-01, 8.0D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.334039 1 C s 14 0.329888 2 N pz 15 -0.306349 2 N s 18 0.259602 2 N pz 19 -0.224647 3 H s 20 -0.222149 3 H s 2 0.154170 1 C s Vector 5 Occ=2.000000D+00 E=-4.023471D-01 MO Center= 2.1D-02, 1.3D-02, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.505591 2 N s 6 -0.385967 1 C s 12 -0.229894 2 N px 16 -0.217492 2 N px 14 0.179895 2 N pz 18 0.173088 2 N pz Vector 6 Occ=2.000000D+00 E=-3.611630D-01 MO Center= 4.0D-02, 3.6D-03, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.368722 2 N py 13 0.355141 2 N py 4 0.266424 1 C py 8 0.228702 1 C py 16 0.214428 2 N px 12 0.206530 2 N px 3 0.154932 1 C px Vector 7 Occ=2.000000D+00 E=-3.110751D-01 MO Center= 5.6D-01, -2.9D-01, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.692341 1 C s 16 -0.281222 2 N px 5 0.269811 1 C pz 12 -0.259268 2 N px 3 0.250600 1 C px 9 0.162277 1 C pz 17 0.162731 2 N py Vector 8 Occ=0.000000D+00 E=-7.442779D-02 MO Center= 3.5D-01, -1.8D-01, -3.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.603983 3 H s 9 0.476727 1 C pz 15 -0.413141 2 N s 5 0.356831 1 C pz 3 -0.226211 1 C px 7 -0.227218 1 C px 19 0.226264 3 H s 16 0.158451 2 N px Vector 9 Occ=0.000000D+00 E= 5.688979D-03 MO Center= 3.5D-01, -1.7D-01, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.552637 1 C py 17 -0.469729 2 N py 4 0.388606 1 C py 7 0.321378 1 C px 13 -0.311416 2 N py 16 -0.273159 2 N px 3 0.225987 1 C px 12 -0.181097 2 N px Vector 10 Occ=0.000000D+00 E= 5.728794D-02 MO Center= 1.1D-01, -5.1D-02, -9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.980491 3 H s 18 0.670402 2 N pz 15 -0.625010 2 N s 9 -0.394233 1 C pz 14 0.371462 2 N pz 16 -0.255924 2 N px 5 -0.194336 1 C pz 17 0.161874 2 N py Vector 11 Occ=0.000000D+00 E= 3.813563D-01 MO Center= 5.9D-01, -3.1D-01, 2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.980305 2 N s 6 1.889645 1 C s 7 -1.463795 1 C px 9 -0.883870 1 C pz 16 -0.842635 2 N px 8 0.834046 1 C py 18 -0.718060 2 N pz 17 0.476045 2 N py 20 -0.259921 3 H s 14 -0.214884 2 N pz Vector 12 Occ=0.000000D+00 E= 7.189814D-01 MO Center= 6.9D-01, -3.7D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.925440 1 C py 4 0.902091 1 C py 7 -0.538176 1 C px 3 0.524597 1 C px Vector 13 Occ=0.000000D+00 E= 7.267072D-01 MO Center= 6.9D-01, -3.7D-01, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.905334 1 C pz 5 0.846217 1 C pz 3 -0.528535 1 C px 7 0.476310 1 C px 4 0.323829 1 C py 8 -0.294609 1 C py 19 -0.180558 3 H s Vector 14 Occ=0.000000D+00 E= 7.470054D-01 MO Center= 4.3D-01, -2.3D-01, -1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.686703 3 H s 3 0.662272 1 C px 9 -0.632864 1 C pz 5 0.612470 1 C pz 19 0.567282 3 H s 7 -0.519411 1 C px 4 -0.373215 1 C py 16 0.329738 2 N px 8 0.289739 1 C py 17 -0.188607 2 N py Vector 15 Occ=0.000000D+00 E= 8.572900D-01 MO Center= 1.1D-01, -5.6D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.060024 3 H s 19 0.985528 3 H s 3 -0.474609 1 C px 18 -0.370974 2 N pz 12 -0.342172 2 N px 4 0.271261 1 C py 6 0.246426 1 C s 5 -0.243692 1 C pz 7 0.222937 1 C px 14 0.223003 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092794D+00 MO Center= -2.9D-01, 1.9D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.004714 2 N py 13 -0.899665 2 N py 16 0.584281 2 N px 12 -0.523190 2 N px 8 -0.385301 1 C py 7 -0.224066 1 C px Vector 17 Occ=0.000000D+00 E= 1.104203D+00 MO Center= 5.1D-01, -2.6D-01, 9.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.489278 1 C s 6 -1.420130 1 C s 18 -0.364029 2 N pz 14 0.287075 2 N pz 19 -0.285048 3 H s 20 0.285154 3 H s 15 0.241441 2 N s 9 0.211732 1 C pz center of mass -------------- x = 0.26301827 y = -0.10206865 z = -0.32405539 moments of inertia (a.u.) ------------------ 22.601362264302 11.640767908224 -14.096151130421 11.640767908224 36.474436190937 7.886295497265 -14.096151130421 7.886295497265 27.105114604296 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.024286 -1.764018 -1.764018 3.552322 1 0 1 0 -0.031135 0.673813 0.673813 -1.378760 1 0 0 1 -0.874477 2.482728 2.482728 -5.839934 2 2 0 0 -10.117840 -10.648109 -10.648109 11.178377 2 1 1 0 0.677261 3.429955 3.429955 -6.182648 2 1 0 1 -0.975810 -3.437102 -3.437102 5.898394 2 0 2 0 -9.307434 -6.377972 -6.377972 3.448511 2 0 1 1 0.573451 2.035144 2.035144 -3.496838 2 0 0 2 -6.045316 -9.889597 -9.889597 13.733879 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.230445 -0.650480 0.404582 0.041424 -0.023895 0.010018 2 N -0.546992 0.360509 -0.759308 -0.070910 0.042264 0.052772 3 H -0.001406 0.000556 -2.952274 0.029486 -0.018369 -0.062791 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.831168 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 314.0 Time prior to 1st pass: 314.0 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301580 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608272 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8363986516 -1.16D+02 1.39D-02 7.15D-02 315.0 d= 0,ls=0.0,diis 2 -92.8444183741 -8.02D-03 7.60D-03 2.77D-02 315.0 d= 0,ls=0.0,diis 3 -92.8435140341 9.04D-04 5.29D-03 3.46D-02 315.1 d= 0,ls=0.0,diis 4 -92.8470948305 -3.58D-03 1.27D-03 1.52D-03 315.1 d= 0,ls=0.0,diis 5 -92.8473024773 -2.08D-04 9.12D-05 2.13D-06 315.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8473029754 -4.98D-07 1.60D-05 4.88D-08 315.2 d= 0,ls=0.0,diis 7 -92.8473029893 -1.39D-08 2.95D-06 9.48D-10 315.3 Total DFT energy = -92.847302989286 One electron energy = -169.873005144381 Coulomb energy = 66.682486901132 Exchange-Corr. energy = -12.472534417901 Nuclear repulsion energy = 22.815749671863 Numeric. integr. density = 13.999999880673 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430173D+01 MO Center= -2.4D-01, 1.6D-01, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984712 2 N s Vector 2 Occ=2.000000D+00 E=-1.019961D+01 MO Center= 6.0D-01, -3.1D-01, 3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984607 1 C s Vector 3 Occ=2.000000D+00 E=-9.550164D-01 MO Center= 7.2D-02, -1.9D-02, -3.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.599397 2 N s 10 -0.201735 2 N s 11 0.191876 2 N s 2 0.153129 1 C s Vector 4 Occ=2.000000D+00 E=-5.760957D-01 MO Center= -9.6D-02, 7.1D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.348103 2 N pz 6 0.298527 1 C s 15 -0.285732 2 N s 18 0.263424 2 N pz 19 -0.237203 3 H s 20 -0.198008 3 H s 2 0.151196 1 C s Vector 5 Occ=2.000000D+00 E=-3.908652D-01 MO Center= 1.9D-02, 1.4D-02, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.450652 2 N s 6 -0.347968 1 C s 12 -0.261685 2 N px 16 -0.259924 2 N px 14 0.166082 2 N pz 18 0.161017 2 N pz 3 -0.156760 1 C px 13 0.155933 2 N py 17 0.154810 2 N py Vector 6 Occ=2.000000D+00 E=-3.611352D-01 MO Center= 4.0D-02, 1.6D-03, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.374826 2 N py 13 0.358314 2 N py 4 0.261689 1 C py 8 0.218651 1 C py 16 0.218967 2 N px 12 0.209321 2 N px 3 0.152867 1 C px Vector 7 Occ=2.000000D+00 E=-3.098135D-01 MO Center= 5.5D-01, -2.8D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.726161 1 C s 5 0.313793 1 C pz 16 -0.260347 2 N px 12 -0.234246 2 N px 3 0.200902 1 C px 9 0.177207 1 C pz 17 0.150804 2 N py Vector 8 Occ=0.000000D+00 E=-6.366180D-02 MO Center= 3.1D-01, -1.6D-01, -2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.562415 3 H s 15 -0.434514 2 N s 9 0.430378 1 C pz 5 0.298844 1 C pz 7 -0.289219 1 C px 3 -0.282021 1 C px 19 0.213294 3 H s 16 0.210518 2 N px 8 0.176891 1 C py 4 0.170259 1 C py Vector 9 Occ=0.000000D+00 E= 1.072826D-02 MO Center= 3.4D-01, -1.7D-01, 8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561274 1 C py 17 -0.470265 2 N py 4 0.389715 1 C py 7 0.327879 1 C px 13 -0.304558 2 N py 16 -0.274709 2 N px 3 0.227659 1 C px 12 -0.177910 2 N px Vector 10 Occ=0.000000D+00 E= 8.273338D-02 MO Center= 1.2D-01, -6.2D-02, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.134536 3 H s 15 -0.770995 2 N s 18 0.654459 2 N pz 9 -0.381285 1 C pz 14 0.337235 2 N pz 16 -0.289269 2 N px 5 -0.181882 1 C pz 17 0.181054 2 N py Vector 11 Occ=0.000000D+00 E= 3.921236D-01 MO Center= 5.6D-01, -2.9D-01, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.993590 2 N s 6 1.948093 1 C s 7 -1.362967 1 C px 9 -1.165401 1 C pz 18 -0.897673 2 N pz 8 0.774699 1 C py 16 -0.745997 2 N px 17 0.419223 2 N py 20 -0.333187 3 H s 14 -0.237568 2 N pz Vector 12 Occ=0.000000D+00 E= 7.241121D-01 MO Center= 6.3D-01, -3.3D-01, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.923598 1 C py 4 0.901399 1 C py 7 -0.539514 1 C px 3 0.526545 1 C px Vector 13 Occ=0.000000D+00 E= 7.258827D-01 MO Center= 6.3D-01, -3.3D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.873240 1 C pz 5 0.867514 1 C pz 7 0.503605 1 C px 3 -0.499779 1 C px 8 -0.310263 1 C py 4 0.307923 1 C py 19 -0.174908 3 H s 18 0.152506 2 N pz Vector 14 Occ=0.000000D+00 E= 7.792480D-01 MO Center= 4.7D-01, -2.4D-01, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.774056 1 C px 5 0.648431 1 C pz 7 -0.504542 1 C px 9 -0.461237 1 C pz 4 -0.440212 1 C py 16 0.402833 2 N px 6 -0.364927 1 C s 18 0.353464 2 N pz 19 0.321126 3 H s 8 0.286224 1 C py Vector 15 Occ=0.000000D+00 E= 8.520930D-01 MO Center= 2.2D-02, -8.3D-03, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.129704 3 H s 19 1.117087 3 H s 12 -0.313264 2 N px 3 -0.291755 1 C px 18 -0.242307 2 N pz 2 0.234242 1 C s 14 0.222041 2 N pz 9 -0.219091 1 C pz 13 0.187095 2 N py 4 0.168696 1 C py Vector 16 Occ=0.000000D+00 E= 1.091970D+00 MO Center= -2.4D-01, 1.6D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.005299 2 N py 13 -0.899711 2 N py 16 0.587267 2 N px 12 -0.525585 2 N px 8 -0.388610 1 C py 7 -0.227015 1 C px Vector 17 Occ=0.000000D+00 E= 1.111670D+00 MO Center= -1.1D-01, 9.0D-02, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.022359 1 C s 16 -0.925466 2 N px 12 0.662102 2 N px 17 0.533241 2 N py 18 -0.400685 2 N pz 13 -0.382859 2 N py 6 -0.319438 1 C s 9 -0.306400 1 C pz 14 0.212763 2 N pz 15 -0.167596 2 N s center of mass -------------- x = 0.26440256 y = -0.10567490 z = -0.28783370 moments of inertia (a.u.) ------------------ 26.478277632618 9.208197735842 -15.702227761152 9.208197735842 37.520075681982 8.780442122040 -15.702227761152 8.780442122040 21.476030457518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.018863 -1.775972 -1.775972 3.570806 1 0 1 0 -0.028623 0.699385 0.699385 -1.427393 1 0 0 1 -0.954833 2.197903 2.197903 -5.350639 2 2 0 0 -9.744416 -9.408852 -9.408852 9.073288 2 1 1 0 0.512209 2.746723 2.746723 -4.981238 2 1 0 1 -1.066883 -3.945923 -3.945923 6.824963 2 0 2 0 -9.125000 -5.942117 -5.942117 2.759234 2 0 1 1 0.619692 2.299744 2.299744 -3.979797 2 0 0 2 -6.228513 -11.150508 -11.150508 16.072502 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.126953 -0.593108 0.603203 0.039032 -0.022494 0.016656 2 N -0.455623 0.304390 -0.859640 -0.065652 0.039059 0.038330 3 H -0.001549 0.000526 -2.952374 0.026620 -0.016565 -0.054986 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.847303 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 315.5 Time prior to 1st pass: 315.5 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301548 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1608100 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8527587211 -1.16D+02 1.10D-02 4.46D-02 316.4 d= 0,ls=0.0,diis 2 -92.8579285961 -5.17D-03 6.09D-03 1.75D-02 316.4 d= 0,ls=0.0,diis 3 -92.8572923971 6.36D-04 4.24D-03 2.23D-02 316.4 d= 0,ls=0.0,diis 4 -92.8596176000 -2.33D-03 9.49D-04 8.24D-04 316.5 d= 0,ls=0.0,diis 5 -92.8597292768 -1.12D-04 6.77D-05 1.10D-06 316.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8597295277 -2.51D-07 1.12D-05 2.87D-08 316.6 d= 0,ls=0.0,diis 7 -92.8597295351 -7.41D-09 2.35D-06 5.88D-10 316.6 Total DFT energy = -92.859729535148 One electron energy = -170.424797787222 Coulomb energy = 66.972040457286 Exchange-Corr. energy = -12.494269253762 Nuclear repulsion energy = 23.087297048551 Numeric. integr. density = 13.999998924154 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429823D+01 MO Center= -2.0D-01, 1.4D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984674 2 N s Vector 2 Occ=2.000000D+00 E=-1.019245D+01 MO Center= 5.1D-01, -2.7D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984581 1 C s Vector 3 Occ=2.000000D+00 E=-9.520120D-01 MO Center= 6.8D-02, -1.8D-02, -2.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603838 2 N s 10 -0.204629 2 N s 11 0.196347 2 N s 2 0.153630 1 C s Vector 4 Occ=2.000000D+00 E=-6.008890D-01 MO Center= -8.7D-02, 6.5D-02, -7.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362417 2 N pz 15 -0.270441 2 N s 18 0.268398 2 N pz 6 0.263275 1 C s 19 -0.245980 3 H s 20 -0.177782 3 H s Vector 5 Occ=2.000000D+00 E=-3.823361D-01 MO Center= 1.2D-03, 2.2D-02, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.385797 2 N s 16 -0.300464 2 N px 6 -0.297215 1 C s 12 -0.293683 2 N px 3 -0.178875 1 C px 17 0.179188 2 N py 13 0.175252 2 N py Vector 6 Occ=2.000000D+00 E=-3.623319D-01 MO Center= 2.9D-02, 5.9D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.379777 2 N py 13 0.361543 2 N py 4 0.257096 1 C py 16 0.223482 2 N px 12 0.212752 2 N px 8 0.208090 1 C py 3 0.151284 1 C px Vector 7 Occ=2.000000D+00 E=-3.083548D-01 MO Center= 5.0D-01, -2.6D-01, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.761148 1 C s 5 0.340595 1 C pz 16 -0.227786 2 N px 12 -0.201519 2 N px 9 0.182007 1 C pz 15 -0.182911 2 N s 3 0.151630 1 C px Vector 8 Occ=0.000000D+00 E=-4.869860D-02 MO Center= 2.5D-01, -1.2D-01, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556133 3 H s 15 -0.451910 2 N s 9 0.372202 1 C pz 7 -0.343532 1 C px 3 -0.322635 1 C px 16 0.256766 2 N px 5 0.226394 1 C pz 8 0.208459 1 C py 19 0.203210 3 H s 4 0.193690 1 C py Vector 9 Occ=0.000000D+00 E= 1.684494D-02 MO Center= 3.0D-01, -1.5D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.570751 1 C py 17 -0.471469 2 N py 4 0.390039 1 C py 7 0.335854 1 C px 13 -0.298089 2 N py 16 -0.277427 2 N px 3 0.229514 1 C px 12 -0.175405 2 N px Vector 10 Occ=0.000000D+00 E= 9.789150D-02 MO Center= 1.2D-01, -6.2D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.228918 3 H s 15 -0.866417 2 N s 18 0.629125 2 N pz 9 -0.359678 1 C pz 16 -0.308778 2 N px 14 0.305701 2 N pz 17 0.192366 2 N py 5 -0.183054 1 C pz 7 0.170359 1 C px 12 -0.150915 2 N px Vector 11 Occ=0.000000D+00 E= 4.023598D-01 MO Center= 5.1D-01, -2.6D-01, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.023257 1 C s 15 -2.027651 2 N s 9 -1.448549 1 C pz 7 -1.218626 1 C px 18 -1.050730 2 N pz 8 0.692520 1 C py 16 -0.631176 2 N px 20 -0.405465 3 H s 17 0.353586 2 N py 14 -0.243081 2 N pz Vector 12 Occ=0.000000D+00 E= 7.237891D-01 MO Center= 5.3D-01, -2.8D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851312 1 C pz 9 -0.762486 1 C pz 7 0.549166 1 C px 3 -0.502461 1 C px 8 -0.336106 1 C py 4 0.310129 1 C py 19 -0.266567 3 H s 18 0.208903 2 N pz Vector 13 Occ=0.000000D+00 E= 7.289666D-01 MO Center= 5.4D-01, -2.8D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.920507 1 C py 4 0.899970 1 C py 7 -0.541677 1 C px 3 0.529590 1 C px Vector 14 Occ=0.000000D+00 E= 7.931857D-01 MO Center= 4.3D-01, -2.3D-01, 7.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.797350 1 C px 5 0.600751 1 C pz 7 -0.504038 1 C px 6 -0.495351 1 C s 18 0.480290 2 N pz 20 0.476294 3 H s 4 -0.459004 1 C py 16 0.397822 2 N px 19 -0.363552 3 H s 8 0.294414 1 C py Vector 15 Occ=0.000000D+00 E= 8.618479D-01 MO Center= 2.3D-02, -4.2D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.091868 3 H s 20 -0.950511 3 H s 9 -0.416181 1 C pz 5 0.362815 1 C pz 6 -0.348929 1 C s 2 0.298975 1 C s 14 0.281993 2 N pz 12 -0.247296 2 N px 16 0.215894 2 N px 15 0.177242 2 N s Vector 16 Occ=0.000000D+00 E= 1.091165D+00 MO Center= -2.0D-01, 1.4D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.006733 2 N py 13 -0.898729 2 N py 16 0.592407 2 N px 12 -0.528852 2 N px 8 -0.394227 1 C py 7 -0.231981 1 C px Vector 17 Occ=0.000000D+00 E= 1.103978D+00 MO Center= -2.7D-01, 1.8D-01, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.053188 2 N px 12 -0.819890 2 N px 17 -0.614902 2 N py 2 -0.591098 1 C s 13 0.479939 2 N py 9 0.463961 1 C pz 18 0.285448 2 N pz 15 0.256103 2 N s 20 0.199253 3 H s 19 -0.186145 3 H s center of mass -------------- x = 0.23197321 y = -0.09105669 z = -0.23687209 moments of inertia (a.u.) ------------------ 30.568949855375 6.622364856090 -15.578432356311 6.622364856090 38.522995006618 8.712079031325 -15.578432356311 8.712079031325 15.452236359804 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016006 -1.558325 -1.558325 3.132657 1 0 1 0 -0.026851 0.601561 0.601561 -1.229973 1 0 0 1 -1.028537 1.816896 1.816896 -4.662329 2 2 0 0 -9.380693 -7.979397 -7.979397 6.578101 2 1 1 0 0.351343 1.973824 1.973824 -3.596305 2 1 0 1 -1.033930 -4.041475 -4.041475 7.049020 2 0 2 0 -8.953135 -5.469780 -5.469780 1.986425 2 0 1 1 0.596741 2.330830 2.330830 -4.064918 2 0 0 2 -6.443580 -12.467204 -12.467204 18.490827 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.963960 -0.504299 0.794187 0.031606 -0.018252 0.020393 2 N -0.378491 0.256493 -0.924997 -0.053453 0.031888 0.025601 3 H -0.001665 0.000368 -2.952473 0.021847 -0.013636 -0.045994 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 16 energy= -92.859730 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 316.9 Time prior to 1st pass: 316.9 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301521 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607989 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8649456309 -1.16D+02 8.17D-03 2.46D-02 317.9 d= 0,ls=0.0,diis 2 -92.8679665387 -3.02D-03 4.51D-03 9.14D-03 318.1 d= 0,ls=0.0,diis 3 -92.8675652029 4.01D-04 3.14D-03 1.23D-02 318.1 d= 0,ls=0.0,diis 4 -92.8688524135 -1.29D-03 6.59D-04 3.82D-04 318.2 d= 0,ls=0.0,diis 5 -92.8689039144 -5.15D-05 5.10D-05 6.12D-07 318.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8689040463 -1.32D-07 8.63D-06 1.82D-08 318.3 d= 0,ls=0.0,diis 7 -92.8689040507 -4.41D-09 1.88D-06 3.79D-10 318.3 Total DFT energy = -92.868904050658 One electron energy = -170.901025161354 Coulomb energy = 67.220853349133 Exchange-Corr. energy = -12.511931353603 Nuclear repulsion energy = 23.323199115167 Numeric. integr. density = 13.999999508427 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429605D+01 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984630 2 N s Vector 2 Occ=2.000000D+00 E=-1.018583D+01 MO Center= 4.1D-01, -2.1D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984574 1 C s Vector 3 Occ=2.000000D+00 E=-9.491181D-01 MO Center= 5.8D-02, -1.5D-02, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606309 2 N s 10 -0.207121 2 N s 11 0.200676 2 N s 5 -0.163715 1 C pz 2 0.154541 1 C s Vector 4 Occ=2.000000D+00 E=-6.214680D-01 MO Center= -7.5D-02, 5.6D-02, -7.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.372379 2 N pz 18 0.274348 2 N pz 15 -0.260265 2 N s 19 -0.251459 3 H s 6 0.231657 1 C s 20 -0.161391 3 H s Vector 5 Occ=2.000000D+00 E=-3.759159D-01 MO Center= -1.2D-02, 2.8D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.335188 2 N px 12 0.322119 2 N px 15 -0.310444 2 N s 6 0.237173 1 C s 3 0.200634 1 C px 17 -0.200593 2 N py 13 -0.192859 2 N py 7 0.162116 1 C px Vector 6 Occ=2.000000D+00 E=-3.638159D-01 MO Center= 1.8D-02, 9.9D-03, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.383715 2 N py 13 0.364408 2 N py 4 0.252997 1 C py 16 0.227628 2 N px 12 0.216175 2 N px 8 0.198434 1 C py 3 0.150080 1 C px Vector 7 Occ=2.000000D+00 E=-3.067605D-01 MO Center= 4.3D-01, -2.2D-01, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.791813 1 C s 5 0.353076 1 C pz 15 -0.242343 2 N s 16 -0.185443 2 N px 9 0.181427 1 C pz 12 -0.162435 2 N px 1 -0.151692 1 C s Vector 8 Occ=0.000000D+00 E=-3.029838D-02 MO Center= 1.8D-01, -8.6D-02, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567515 3 H s 15 -0.462761 2 N s 7 -0.392495 1 C px 3 -0.347738 1 C px 9 0.307721 1 C pz 16 0.300454 2 N px 8 0.237535 1 C py 4 0.208561 1 C py 12 0.196579 2 N px 19 0.191209 3 H s Vector 9 Occ=0.000000D+00 E= 2.271223D-02 MO Center= 2.5D-01, -1.2D-01, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579292 1 C py 17 -0.472621 2 N py 4 0.389956 1 C py 7 0.343643 1 C px 13 -0.292406 2 N py 16 -0.280362 2 N px 3 0.231326 1 C px 12 -0.173457 2 N px Vector 10 Occ=0.000000D+00 E= 1.034015D-01 MO Center= 9.9D-02, -5.4D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.279389 3 H s 15 -0.917923 2 N s 18 0.603799 2 N pz 9 -0.311429 1 C pz 16 -0.311603 2 N px 14 0.277753 2 N pz 7 0.230229 1 C px 17 0.194075 2 N py 5 -0.187757 1 C pz 12 -0.156633 2 N px Vector 11 Occ=0.000000D+00 E= 4.093978D-01 MO Center= 4.3D-01, -2.2D-01, 5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.094756 1 C s 15 -2.068722 2 N s 9 -1.706221 1 C pz 18 -1.173874 2 N pz 7 -1.018659 1 C px 8 0.578202 1 C py 16 -0.503722 2 N px 20 -0.459434 3 H s 17 0.280870 2 N py 14 -0.236096 2 N pz Vector 12 Occ=0.000000D+00 E= 7.170544D-01 MO Center= 3.9D-01, -2.1D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.853065 1 C pz 9 -0.603769 1 C pz 7 0.501739 1 C px 19 -0.475176 3 H s 3 -0.423321 1 C px 20 0.411838 3 H s 18 0.311574 2 N pz 8 -0.306875 1 C py 4 0.264167 1 C py 2 -0.172426 1 C s Vector 13 Occ=0.000000D+00 E= 7.332852D-01 MO Center= 4.3D-01, -2.2D-01, 5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.916942 1 C py 4 0.898272 1 C py 7 -0.543948 1 C px 3 0.532872 1 C px Vector 14 Occ=0.000000D+00 E= 7.705237D-01 MO Center= 3.2D-01, -1.7D-01, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.775428 1 C px 20 0.700075 3 H s 7 -0.613945 1 C px 19 -0.599133 3 H s 4 -0.454779 1 C py 18 0.382544 2 N pz 8 0.366333 1 C py 6 -0.364062 1 C s 5 0.341336 1 C pz 16 0.293933 2 N px Vector 15 Occ=0.000000D+00 E= 9.042969D-01 MO Center= 1.4D-01, -6.4D-02, -2.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.867080 3 H s 6 -0.780082 1 C s 5 0.627825 1 C pz 20 -0.608137 3 H s 2 0.429591 1 C s 9 -0.368042 1 C pz 18 0.356378 2 N pz 16 0.334145 2 N px 3 0.313589 1 C px 14 0.313857 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090333D+00 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.008149 2 N py 13 -0.897270 2 N py 16 0.598051 2 N px 12 -0.532275 2 N px 8 -0.400215 1 C py 7 -0.237414 1 C px Vector 17 Occ=0.000000D+00 E= 1.097820D+00 MO Center= -2.2D-01, 1.5D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.016961 2 N px 12 -0.839584 2 N px 17 -0.600293 2 N py 2 -0.524732 1 C s 13 0.496394 2 N py 9 0.434875 1 C pz 15 0.204526 2 N s 18 0.195312 2 N pz 5 -0.178128 1 C pz 7 -0.154207 1 C px center of mass -------------- x = 0.18830169 y = -0.06983286 z = -0.18112762 moments of inertia (a.u.) ------------------ 34.425891467210 4.208741393225 -13.893298799265 4.208741393225 39.500523533620 7.751821211794 -13.893298799265 7.751821211794 9.831008427324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.013280 -1.264708 -1.264708 2.542696 1 0 1 0 -0.024568 0.459303 0.459303 -0.943175 1 0 0 1 -1.092449 1.408526 1.408526 -3.909502 2 2 0 0 -9.068939 -6.637042 -6.637042 4.205144 2 1 1 0 0.212423 1.247146 1.247146 -2.281868 2 1 0 1 -0.895457 -3.691791 -3.691791 6.488125 2 0 2 0 -8.808045 -5.031467 -5.031467 1.254889 2 0 1 1 0.513662 2.109614 2.109614 -3.705567 2 0 0 2 -6.645787 -13.718119 -13.718119 20.790452 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.772519 -0.398891 0.964227 0.023024 -0.013331 0.021392 2 N -0.298669 0.207090 -0.963174 -0.039521 0.023702 0.016869 3 H -0.001736 0.000538 -2.952645 0.016497 -0.010371 -0.038261 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- string: finished bead 17 energy= -92.868904 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 318.7 Time prior to 1st pass: 318.7 #quartets = 3.070D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301457 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1607583 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8746053233 -1.16D+02 5.42D-03 1.09D-02 319.3 d= 0,ls=0.0,diis 2 -92.8760530346 -1.45D-03 2.89D-03 3.46D-03 319.3 d= 0,ls=0.0,diis 3 -92.8758417040 2.11D-04 2.04D-03 5.28D-03 319.4 d= 0,ls=0.0,diis 4 -92.8763896873 -5.48D-04 3.99D-04 1.35D-04 319.4 d= 0,ls=0.0,diis 5 -92.8764077517 -1.81D-05 3.44D-05 2.94D-07 319.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8764078096 -5.79D-08 5.84D-06 8.84D-09 319.5 d= 0,ls=0.0,diis 7 -92.8764078116 -2.01D-09 1.05D-06 1.21D-10 319.6 Total DFT energy = -92.876407811606 One electron energy = -171.386704682413 Coulomb energy = 67.471351220838 Exchange-Corr. energy = -12.530065403244 Nuclear repulsion energy = 23.569011053213 Numeric. integr. density = 14.000000334771 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429428D+01 MO Center= -8.9D-02, 6.9D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.017991D+01 MO Center= 3.2D-01, -1.6D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984592 1 C s Vector 3 Occ=2.000000D+00 E=-9.471872D-01 MO Center= 6.6D-02, -2.0D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608755 2 N s 10 -0.209484 2 N s 11 0.204720 2 N s 5 -0.177492 1 C pz 2 0.155183 1 C s Vector 4 Occ=2.000000D+00 E=-6.411204D-01 MO Center= -4.1D-02, 3.6D-02, -8.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.379611 2 N pz 18 0.280473 2 N pz 19 -0.255957 3 H s 15 -0.250222 2 N s 6 0.202510 1 C s Vector 5 Occ=2.000000D+00 E=-3.713208D-01 MO Center= 7.6D-03, 1.6D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.362439 2 N px 12 0.344898 2 N px 3 0.220834 1 C px 17 -0.220106 2 N py 15 -0.215921 2 N s 13 -0.209507 2 N py 7 0.171163 1 C px 6 0.162232 1 C s Vector 6 Occ=2.000000D+00 E=-3.657967D-01 MO Center= 3.4D-02, 6.8D-05, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.386086 2 N py 13 0.366057 2 N py 4 0.248717 1 C py 16 0.233020 2 N px 12 0.220931 2 N px 8 0.188986 1 C py 3 0.150110 1 C px Vector 7 Occ=2.000000D+00 E=-3.050913D-01 MO Center= 3.6D-01, -1.8D-01, 8.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.818692 1 C s 5 0.354351 1 C pz 15 -0.294766 2 N s 9 0.177763 1 C pz 1 -0.160595 1 C s Vector 8 Occ=0.000000D+00 E=-5.860401D-03 MO Center= 1.4D-01, -6.3D-02, -9.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.564421 3 H s 15 -0.449458 2 N s 7 -0.445812 1 C px 3 -0.360012 1 C px 16 0.356263 2 N px 8 0.272764 1 C py 9 0.242633 1 C pz 12 0.222062 2 N px 4 0.218485 1 C py 17 -0.212242 2 N py Vector 9 Occ=0.000000D+00 E= 2.819192D-02 MO Center= 2.1D-01, -1.0D-01, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.585803 1 C py 17 -0.472807 2 N py 4 0.388711 1 C py 7 0.353555 1 C px 13 -0.286570 2 N py 16 -0.285356 2 N px 3 0.234601 1 C px 12 -0.172955 2 N px Vector 10 Occ=0.000000D+00 E= 1.014362D-01 MO Center= 7.4D-02, -4.0D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.325541 3 H s 15 -0.958149 2 N s 18 0.595958 2 N pz 16 -0.276731 2 N px 7 0.263902 1 C px 14 0.253432 2 N pz 9 -0.225173 1 C pz 5 -0.188954 1 C pz 17 0.176106 2 N py 8 -0.162708 1 C py Vector 11 Occ=0.000000D+00 E= 4.135616D-01 MO Center= 3.5D-01, -1.8D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.167198 1 C s 15 -2.114225 2 N s 9 -1.924471 1 C pz 18 -1.273964 2 N pz 7 -0.768412 1 C px 20 -0.503740 3 H s 8 0.434417 1 C py 16 -0.372362 2 N px 14 -0.220578 2 N pz 17 0.205305 2 N py Vector 12 Occ=0.000000D+00 E= 6.975119D-01 MO Center= 2.6D-01, -1.4D-01, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.830112 1 C pz 20 0.769354 3 H s 19 -0.757334 3 H s 18 0.420797 2 N pz 9 -0.400937 1 C pz 2 -0.270655 1 C s 7 0.244967 1 C px 6 -0.238244 1 C s 3 -0.170400 1 C px 16 0.160848 2 N px Vector 13 Occ=0.000000D+00 E= 7.369673D-01 MO Center= 3.4D-01, -1.7D-01, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.910862 1 C py 4 0.894245 1 C py 7 -0.549744 1 C px 3 0.539715 1 C px Vector 14 Occ=0.000000D+00 E= 7.490336D-01 MO Center= 2.9D-01, -1.5D-01, 3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.856256 1 C px 7 -0.809071 1 C px 4 -0.516530 1 C py 8 0.492478 1 C py 20 0.470697 3 H s 19 -0.388301 3 H s 9 0.273350 1 C pz 18 0.187806 2 N pz 6 -0.185011 1 C s 16 0.170851 2 N px Vector 15 Occ=0.000000D+00 E= 9.514028D-01 MO Center= 2.1D-01, -1.0D-01, 2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.108485 1 C s 5 -0.726028 1 C pz 19 -0.702992 3 H s 2 -0.665522 1 C s 18 -0.442782 2 N pz 20 0.381443 3 H s 15 -0.340863 2 N s 16 -0.321204 2 N px 14 -0.310919 2 N pz 9 0.281412 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089430D+00 MO Center= -8.9D-02, 6.9D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.007178 2 N py 13 -0.893446 2 N py 16 0.607875 2 N px 12 -0.539233 2 N px 8 -0.405663 1 C py 7 -0.244835 1 C px Vector 17 Occ=0.000000D+00 E= 1.093101D+00 MO Center= -1.5D-01, 1.1D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995708 2 N px 12 -0.856754 2 N px 17 -0.599706 2 N py 13 0.516373 2 N py 2 -0.432163 1 C s 9 0.344626 1 C pz 7 -0.274415 1 C px 5 -0.174177 1 C pz 8 0.170878 1 C py center of mass -------------- x = 0.18228120 y = -0.06767264 z = -0.14355955 moments of inertia (a.u.) ------------------ 37.494112936545 2.209038190761 -10.993318483561 2.209038190761 40.191565372842 6.081990708539 -10.993318483561 6.081990708539 5.178420033570 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.011430 -1.236258 -1.236258 2.461086 1 0 1 0 -0.010538 0.451641 0.451641 -0.913819 1 0 0 1 -1.143545 1.129317 1.129317 -3.402179 2 2 0 0 -8.824224 -5.620944 -5.620944 2.417664 2 1 1 0 0.108765 0.689923 0.689923 -1.271081 2 1 0 1 -0.675597 -2.910714 -2.910714 5.145831 2 0 2 0 -8.686345 -4.684205 -4.684205 0.682065 2 0 1 1 0.384897 1.647732 1.647732 -2.910568 2 0 0 2 -6.785699 -14.757434 -14.757434 22.729169 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.607902 -0.305797 1.086106 0.014157 -0.008262 0.018539 2 N -0.169197 0.131471 -0.995139 -0.024167 0.014717 0.008613 3 H -0.001941 0.000669 -2.952846 0.010009 -0.006455 -0.027152 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.876408 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 319.8 Time prior to 1st pass: 319.8 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301423 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1285947 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8811502396 -1.17D+02 2.79D-03 2.77D-03 320.2 d= 0,ls=0.0,diis 2 -92.8816079563 -4.58D-04 1.15D-03 4.13D-04 320.2 d= 0,ls=0.0,diis 3 -92.8815492515 5.87D-05 8.62D-04 9.82D-04 320.4 d= 0,ls=0.0,diis 4 -92.8816493434 -1.00D-04 1.63D-04 2.14D-05 320.5 d= 0,ls=0.0,diis 5 -92.8816521485 -2.81D-06 1.78D-05 1.03D-07 320.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816521657 -1.72D-08 3.09D-06 2.59D-09 320.9 d= 0,ls=0.0,diis 7 -92.8816521663 -5.67D-10 3.10D-07 1.14D-11 321.0 Total DFT energy = -92.881652166261 One electron energy = -172.099543595870 Coulomb energy = 67.834145532489 Exchange-Corr. energy = -12.556157473485 Nuclear repulsion energy = 23.939903370605 Numeric. integr. density = 14.000001098487 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429185D+01 MO Center= 1.7D-02, 7.6D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.017315D+01 MO Center= 2.6D-01, -1.3D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984629 1 C s Vector 3 Occ=2.000000D+00 E=-9.498705D-01 MO Center= 1.0D-01, -4.2D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611565 2 N s 10 -0.211683 2 N s 11 0.207915 2 N s 5 -0.188169 1 C pz 2 0.155940 1 C s Vector 4 Occ=2.000000D+00 E=-6.595946D-01 MO Center= 2.0D-02, 1.9D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.385913 2 N pz 18 0.283987 2 N pz 19 -0.260898 3 H s 15 -0.241601 2 N s 6 0.176890 1 C s Vector 5 Occ=2.000000D+00 E=-3.709422D-01 MO Center= 7.3D-02, -2.2D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.374140 2 N px 12 0.355346 2 N px 17 -0.242973 2 N py 3 0.233680 1 C px 13 -0.230785 2 N py 7 0.172182 1 C px 4 -0.152059 1 C py Vector 6 Occ=2.000000D+00 E=-3.699670D-01 MO Center= 8.8D-02, -3.2D-02, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.381145 2 N py 13 0.361915 2 N py 16 0.246261 2 N px 4 0.242231 1 C py 12 0.233836 2 N px 8 0.177263 1 C py 3 0.156507 1 C px Vector 7 Occ=2.000000D+00 E=-3.021558D-01 MO Center= 3.0D-01, -1.5D-01, 8.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840513 1 C s 5 0.351634 1 C pz 15 -0.332263 2 N s 9 0.173593 1 C pz 1 -0.166931 1 C s Vector 8 Occ=0.000000D+00 E= 2.554245D-02 MO Center= 1.5D-01, -6.8D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.523495 1 C px 16 -0.434938 2 N px 20 -0.430670 3 H s 3 0.366371 1 C px 8 -0.341422 1 C py 15 0.326499 2 N s 17 0.278518 2 N py 12 -0.256264 2 N px 4 -0.237431 1 C py 9 -0.169121 1 C pz Vector 9 Occ=0.000000D+00 E= 3.525197D-02 MO Center= 2.0D-01, -9.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.585743 1 C py 17 -0.469524 2 N py 4 0.380938 1 C py 7 0.378454 1 C px 16 -0.303363 2 N px 13 -0.277738 2 N py 3 0.246127 1 C px 12 -0.179449 2 N px Vector 10 Occ=0.000000D+00 E= 9.364186D-02 MO Center= 3.1D-02, -1.9D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.423519 3 H s 15 -1.022232 2 N s 18 0.629943 2 N pz 14 0.238026 2 N pz 7 0.205191 1 C px 5 -0.180546 1 C pz 19 0.155208 3 H s 16 -0.150482 2 N px Vector 11 Occ=0.000000D+00 E= 4.165783D-01 MO Center= 2.8D-01, -1.4D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.261601 1 C s 15 -2.191191 2 N s 9 -2.106968 1 C pz 18 -1.345882 2 N pz 20 -0.518839 3 H s 7 -0.467980 1 C px 8 0.262657 1 C py 16 -0.237845 2 N px 14 -0.198226 2 N pz Vector 12 Occ=0.000000D+00 E= 6.722951D-01 MO Center= 1.5D-01, -8.0D-02, -8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.936064 3 H s 19 0.877614 3 H s 5 -0.748075 1 C pz 18 -0.462425 2 N pz 2 0.314504 1 C s 6 0.275401 1 C s 9 0.238400 1 C pz 15 -0.226719 2 N s Vector 13 Occ=0.000000D+00 E= 7.394510D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.890617 1 C py 4 0.876941 1 C py 7 -0.575438 1 C px 3 0.566602 1 C px Vector 14 Occ=0.000000D+00 E= 7.412448D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.865195 1 C px 7 -0.864883 1 C px 4 -0.561266 1 C py 8 0.563013 1 C py 9 0.222935 1 C pz 20 0.172260 3 H s Vector 15 Occ=0.000000D+00 E= 9.851259D-01 MO Center= 2.6D-01, -1.3D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.387786 1 C s 2 -0.910560 1 C s 5 -0.761403 1 C pz 19 -0.559222 3 H s 18 -0.528653 2 N pz 15 -0.363869 2 N s 14 -0.241708 2 N pz 9 0.214972 1 C pz 16 -0.206732 2 N px 20 0.187471 3 H s Vector 16 Occ=0.000000D+00 E= 1.089107D+00 MO Center= 1.8D-02, 7.2D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.993797 2 N py 13 -0.876514 2 N py 16 0.642106 2 N px 12 -0.566328 2 N px 8 -0.409762 1 C py 7 -0.264753 1 C px Vector 17 Occ=0.000000D+00 E= 1.089889D+00 MO Center= -2.5D-02, 3.6D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.984834 2 N px 12 -0.864472 2 N px 17 -0.637381 2 N py 13 0.559508 2 N py 7 -0.372239 1 C px 8 0.244154 1 C py 2 -0.234794 1 C s 9 0.193395 1 C pz center of mass -------------- x = 0.23466930 y = -0.09945168 z = -0.14732270 moments of inertia (a.u.) ------------------ 39.059770514284 0.779643600404 -7.113292333369 0.779643600404 40.043096202688 3.867944119332 -7.113292333369 3.867944119332 1.845001325276 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.072893 -1.620585 -1.620585 3.168276 1 0 1 0 0.024889 0.683881 0.683881 -1.342872 1 0 0 1 -1.178377 1.137264 1.137264 -3.452906 2 2 0 0 -8.645245 -5.048034 -5.048034 1.450823 2 1 1 0 0.046946 0.375981 0.375981 -0.705017 2 1 0 1 -0.404860 -1.748781 -1.748781 3.092703 2 0 2 0 -8.579232 -4.464114 -4.464114 0.348996 2 0 1 1 0.228779 0.982854 0.982854 -1.736929 2 0 0 2 -6.859723 -15.395511 -15.395511 23.931300 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.490482 -0.240676 1.129212 0.002878 -0.001897 -0.001995 2 N 0.032483 0.014372 -1.039341 -0.006443 0.004382 0.011595 3 H -0.001991 0.000583 -2.952789 0.003566 -0.002485 -0.009599 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.881652 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 321.4 Time prior to 1st pass: 321.4 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301335 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606955 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826126277 -1.17D+02 1.10D-03 3.98D-04 321.8 d= 0,ls=0.0,diis 2 -92.8826941983 -8.16D-05 1.58D-04 7.33D-06 321.9 d= 0,ls=0.0,diis 3 -92.8826944460 -2.48D-07 1.11D-04 1.08D-05 321.9 d= 0,ls=0.0,diis 4 -92.8826954039 -9.58D-07 4.25D-05 1.71D-06 321.9 d= 0,ls=0.0,diis 5 -92.8826956030 -1.99D-07 4.66D-06 1.31D-08 322.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8826956048 -1.84D-09 1.12D-06 5.66D-10 322.0 d= 0,ls=0.0,diis 7 -92.8826956049 -9.45D-11 7.45D-08 9.02D-13 322.0 Total DFT energy = -92.882695604931 One electron energy = -172.339293250259 Coulomb energy = 67.954542184228 Exchange-Corr. energy = -12.565976123723 Nuclear repulsion energy = 24.068031584823 Numeric. integr. density = 14.000001655665 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429085D+01 MO Center= 6.2D-02, -2.7D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.017161D+01 MO Center= 1.4D-01, -5.8D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.511488D-01 MO Center= 8.1D-02, -3.5D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613047 2 N s 10 -0.212493 2 N s 11 0.208867 2 N s 5 -0.192565 1 C pz 2 0.155685 1 C s Vector 4 Occ=2.000000D+00 E=-6.664422D-01 MO Center= 4.3D-02, -1.8D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389900 2 N pz 18 0.284368 2 N pz 19 -0.263110 3 H s 15 -0.237202 2 N s 6 0.171215 1 C s Vector 5 Occ=2.000000D+00 E=-3.713761D-01 MO Center= 8.4D-02, -3.6D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.373195 2 N px 12 0.354452 2 N px 17 0.259163 2 N py 13 0.246148 2 N py 3 0.236275 1 C px 7 0.171068 1 C px 4 0.164080 1 C py Vector 6 Occ=2.000000D+00 E=-3.713761D-01 MO Center= 8.4D-02, -3.6D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.373365 2 N py 13 0.354614 2 N py 16 -0.258106 2 N px 12 -0.245143 2 N px 4 0.236383 1 C py 8 0.171147 1 C py 3 -0.163410 1 C px Vector 7 Occ=2.000000D+00 E=-3.014050D-01 MO Center= 1.6D-01, -6.6D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.845027 1 C s 5 0.353664 1 C pz 15 -0.340029 2 N s 9 0.173720 1 C pz 1 -0.168257 1 C s 18 -0.153335 2 N pz 14 -0.150713 2 N pz Vector 8 Occ=0.000000D+00 E= 3.688915D-02 MO Center= 1.2D-01, -5.0D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.652424 1 C px 16 -0.522044 2 N px 3 0.422082 1 C px 12 -0.306763 2 N px 8 0.254044 1 C py 17 -0.203273 2 N py 4 0.164351 1 C py Vector 9 Occ=0.000000D+00 E= 3.688915D-02 MO Center= 1.2D-01, -5.0D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653062 1 C py 17 -0.522551 2 N py 4 0.422493 1 C py 13 -0.307061 2 N py 7 -0.252519 1 C px 16 0.202056 2 N px 3 -0.163365 1 C px Vector 10 Occ=0.000000D+00 E= 9.111111D-02 MO Center= -9.5D-03, 3.9D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513317 3 H s 15 -1.084558 2 N s 18 0.648420 2 N pz 14 0.227687 2 N pz 19 0.180621 3 H s 5 -0.166881 1 C pz 6 -0.154087 1 C s Vector 11 Occ=0.000000D+00 E= 4.170032D-01 MO Center= 1.4D-01, -6.2D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.288623 1 C s 15 -2.209274 2 N s 9 -2.184634 1 C pz 18 -1.380137 2 N pz 20 -0.524228 3 H s 14 -0.193455 2 N pz Vector 12 Occ=0.000000D+00 E= 6.641933D-01 MO Center= 4.5D-02, -1.9D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.950876 3 H s 19 0.893140 3 H s 5 -0.727240 1 C pz 18 -0.465960 2 N pz 2 0.323613 1 C s 6 0.275738 1 C s 15 -0.252391 2 N s 9 0.203300 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398763D-01 MO Center= 1.4D-01, -5.9D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.992204 1 C py 4 0.977801 1 C py 7 0.367975 1 C px 3 -0.362634 1 C px Vector 14 Occ=0.000000D+00 E= 7.398763D-01 MO Center= 1.4D-01, -5.9D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.991209 1 C px 3 0.976822 1 C px 8 -0.370266 1 C py 4 0.364891 1 C py Vector 15 Occ=0.000000D+00 E= 9.925913D-01 MO Center= 1.4D-01, -6.1D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.461537 1 C s 2 -0.980426 1 C s 5 -0.776100 1 C pz 18 -0.577940 2 N pz 19 -0.521563 3 H s 15 -0.358179 2 N s 9 0.205998 1 C pz 14 -0.200194 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088951D+00 MO Center= 6.2D-02, -2.7D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.889714 2 N py 13 -0.783502 2 N py 16 0.782548 2 N px 12 -0.689130 2 N px 8 -0.369232 1 C py 7 -0.324756 1 C px Vector 17 Occ=0.000000D+00 E= 1.088951D+00 MO Center= 6.2D-02, -2.7D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.886931 2 N px 12 -0.781052 2 N px 17 -0.782317 2 N py 13 0.688926 2 N py 7 -0.368075 1 C px 8 0.324661 1 C py center of mass -------------- x = 0.17497719 y = -0.07474857 z = -0.15501648 moments of inertia (a.u.) ------------------ 39.986475981117 0.068124474603 -2.529072632106 0.068124474603 40.117559094636 1.076316499870 -2.529072632106 1.076316499870 0.189067606089 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.074810 -1.218380 -1.218380 2.361949 1 0 1 0 0.031854 0.520491 0.520491 -1.009128 1 0 0 1 -1.182454 1.187182 1.187182 -3.556817 2 2 0 0 -8.551593 -4.522554 -4.522554 0.493515 2 1 1 0 0.009059 0.109877 0.109877 -0.210696 2 1 0 1 -0.117126 -0.509265 -0.509265 0.901404 2 0 2 0 -8.534221 -4.312086 -4.312086 0.089952 2 0 1 1 0.050133 0.216397 0.216397 -0.382660 2 0 0 2 -6.927208 -15.777198 -15.777198 24.627188 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.257412 -0.109829 1.147315 -0.000514 0.000219 -0.008127 2 N 0.117076 -0.050111 -1.069688 0.000402 -0.000172 0.006381 3 H -0.002049 0.000622 -2.952890 0.000111 -0.000047 0.001746 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882696 string: sum0,sum0_old= 0.14734869348816212 0.13976594522188909 2 F 2.5000000000000005E-002 0 @zts 10 0.007339 0.040034 -92.9075823 -92.7869527 -92.8826956 -92.7842341 -92.8485675 string: Path Energy # 10 string: 1 -92.907582346845842 string: 2 -92.904631764521696 string: 3 -92.896807167634080 string: 4 -92.884789863538785 string: 5 -92.869188696243953 string: 6 -92.850373798008974 string: 7 -92.828891451178364 string: 8 -92.807528424485099 string: 9 -92.791339558817953 string: 10 -92.784234138331428 string: 11 -92.786952711181698 string: 12 -92.797670838995415 string: 13 -92.813497949171378 string: 14 -92.831168275998337 string: 15 -92.847302989286419 string: 16 -92.859729535147636 string: 17 -92.868904050657576 string: 18 -92.876407811605802 string: 19 -92.881652166261247 string: 20 -92.882695604930646 string: iteration # 11 string: = 7.3674346744081066E-003 string: = 7.3674346744081066E-003 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 322.2 Time prior to 1st pass: 322.2 #quartets = 3.069D+03 #integrals = 1.133D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301318 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075912256 -1.17D+02 7.79D-05 2.22D-06 322.4 d= 0,ls=0.0,diis 2 -92.9075913816 -1.56D-07 4.24D-05 6.16D-07 322.4 d= 0,ls=0.0,diis 3 -92.9075913403 4.13D-08 2.43D-05 1.01D-06 322.4 d= 0,ls=0.0,diis 4 -92.9075914439 -1.04D-07 4.28D-06 3.22D-08 322.5 d= 0,ls=0.0,diis 5 -92.9075914477 -3.77D-09 2.57D-07 2.02D-11 322.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075914477 -2.59D-12 6.45D-08 3.99D-12 322.7 d= 0,ls=0.0,diis 7 -92.9075914477 -5.12D-13 2.52D-09 1.20D-15 322.7 Total DFT energy = -92.907591447705 One electron energy = -172.042000942615 Coulomb energy = 67.829201498491 Exchange-Corr. energy = -12.564935482920 Nuclear repulsion energy = 23.870143479339 Numeric. integr. density = 14.000000214379 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427803D+01 MO Center= -8.1D-08, 4.2D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985341 2 N s Vector 2 Occ=2.000000D+00 E=-1.017811D+01 MO Center= 8.0D-08, -4.6D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.448237D-01 MO Center= -8.3D-09, -5.3D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608590 2 N s 5 0.211482 1 C pz 14 -0.197284 2 N pz 10 -0.195188 2 N s 11 0.187755 2 N s 2 0.173141 1 C s 18 -0.162568 2 N pz 1 -0.156016 1 C s 6 0.150479 1 C s Vector 4 Occ=2.000000D+00 E=-6.036571D-01 MO Center= 4.9D-08, -3.1D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398032 1 C s 5 -0.307892 1 C pz 19 0.288778 3 H s 9 -0.184159 1 C pz 15 -0.176641 2 N s Vector 5 Occ=2.000000D+00 E=-3.661866D-01 MO Center= -6.4D-07, 1.8D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565864 2 N s 14 0.416596 2 N pz 18 0.358968 2 N pz 5 -0.239260 1 C pz 20 0.154705 3 H s Vector 6 Occ=2.000000D+00 E=-3.641720D-01 MO Center= 5.2D-07, 5.1D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378205 2 N px 3 0.364332 1 C px 16 0.334022 2 N px 7 0.329277 1 C px Vector 7 Occ=2.000000D+00 E=-3.641720D-01 MO Center= -3.1D-09, -8.4D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378205 2 N py 4 0.364332 1 C py 17 0.334022 2 N py 8 0.329277 1 C py Vector 8 Occ=0.000000D+00 E= 3.022749D-02 MO Center= 1.3D-08, -2.1D-07, -1.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.674653 1 C py 17 -0.641566 2 N py 13 -0.402656 2 N py 4 0.384273 1 C py Vector 9 Occ=0.000000D+00 E= 3.022749D-02 MO Center= 3.0D-07, -4.7D-09, -1.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.674653 1 C px 16 -0.641566 2 N px 12 -0.402656 2 N px 3 0.384273 1 C px Vector 10 Occ=0.000000D+00 E= 1.024182D-01 MO Center= -2.9D-07, 2.1D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.704506 3 H s 6 1.695966 1 C s 9 -0.526298 1 C pz 18 0.259505 2 N pz 5 -0.233873 1 C pz 15 -0.234350 2 N s 14 0.175841 2 N pz 19 -0.176525 3 H s Vector 11 Occ=0.000000D+00 E= 3.655380D-01 MO Center= -2.2D-08, -1.0D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.921220 1 C pz 15 -2.851922 2 N s 20 1.996284 3 H s 6 1.423283 1 C s 18 1.230251 2 N pz 19 -0.341620 3 H s 2 -0.177263 1 C s 5 0.166157 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942880D-01 MO Center= 8.9D-08, -3.0D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.069979 1 C py 4 1.050990 1 C py Vector 13 Occ=0.000000D+00 E= 6.942880D-01 MO Center= 3.4D-07, -5.0D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.069979 1 C px 3 1.050990 1 C px Vector 14 Occ=0.000000D+00 E= 8.514870D-01 MO Center= 2.7D-07, -1.9D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.416197 1 C pz 15 -1.069708 2 N s 20 1.002375 3 H s 5 -0.899937 1 C pz 19 0.617947 3 H s 6 -0.310117 1 C s 14 -0.186769 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006641D+00 MO Center= -5.5D-08, -2.4D-08, 7.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.538293 2 N pz 6 1.338795 1 C s 15 -1.339722 2 N s 19 0.888752 3 H s 9 0.826595 1 C pz 5 0.593594 1 C pz 20 -0.521574 3 H s 14 -0.471327 2 N pz 2 0.223538 1 C s 11 -0.170869 2 N s Vector 16 Occ=0.000000D+00 E= 1.136672D+00 MO Center= -8.4D-08, 2.5D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193623 2 N py 13 -1.043522 2 N py 8 -0.461926 1 C py Vector 17 Occ=0.000000D+00 E= 1.136672D+00 MO Center= -2.7D-07, 4.3D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.193623 2 N px 12 -1.043522 2 N px 7 -0.461926 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11105693 moments of inertia (a.u.) ------------------ 40.724826674712 0.000000000000 0.000004358497 0.000000000000 40.724826674712 -0.000002319249 0.000004358497 -0.000002319249 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070226 -0.551608 -0.551608 0.032991 2 2 0 0 -8.437011 -4.218505 -4.218505 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.437011 -4.218505 -4.218505 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.444182 -16.148501 -16.148501 24.852819 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947676 0.000000 -0.000000 0.007536 2 N -0.000000 0.000000 1.238874 -0.000000 0.000000 -0.009304 3 H 0.000000 0.000000 -2.953070 -0.000000 0.000000 0.001767 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907591 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 322.9 Time prior to 1st pass: 322.9 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301318 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9046381612 -1.17D+02 4.20D-04 7.55D-05 323.1 d= 0,ls=0.0,diis 2 -92.9046512456 -1.31D-05 5.37D-05 9.09D-07 323.2 d= 0,ls=0.0,diis 3 -92.9046513334 -8.78D-08 3.24D-05 7.64D-07 323.2 d= 0,ls=0.0,diis 4 -92.9046513737 -4.03D-08 1.39D-05 3.91D-07 323.2 d= 0,ls=0.0,diis 5 -92.9046514161 -4.24D-08 1.90D-06 3.28D-09 323.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046514165 -4.16D-10 2.71D-07 4.27D-11 323.3 d= 0,ls=0.0,diis 7 -92.9046514165 -7.60D-12 2.65D-08 8.65D-14 323.3 Total DFT energy = -92.904651416525 One electron energy = -172.099342004641 Coulomb energy = 67.857439892712 Exchange-Corr. energy = -12.566882974409 Nuclear repulsion energy = 23.904133669813 Numeric. integr. density = 14.000000378907 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427846D+01 MO Center= -9.4D-02, 5.4D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985191 2 N s Vector 2 Occ=2.000000D+00 E=-1.017751D+01 MO Center= 7.8D-02, -4.0D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.453333D-01 MO Center= -2.8D-02, 1.8D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595642 2 N s 5 0.206961 1 C pz 10 -0.194740 2 N s 14 -0.194711 2 N pz 11 0.189049 2 N s 2 0.173823 1 C s 1 -0.156152 1 C s 6 0.154713 1 C s 18 -0.154882 2 N pz Vector 4 Occ=2.000000D+00 E=-6.041353D-01 MO Center= 4.0D-02, -2.1D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399038 1 C s 5 -0.309438 1 C pz 19 0.290127 3 H s 15 -0.190747 2 N s 9 -0.177131 1 C pz 20 0.151684 3 H s Vector 5 Occ=2.000000D+00 E=-3.706907D-01 MO Center= -1.6D-01, 8.8D-02, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.456493 2 N s 14 0.270277 2 N pz 12 -0.250729 2 N px 18 0.228937 2 N pz 16 -0.220867 2 N px 5 -0.195264 1 C pz 3 -0.184297 1 C px 7 -0.179592 1 C px 6 -0.156699 1 C s Vector 6 Occ=2.000000D+00 E=-3.645073D-01 MO Center= -1.2D-02, 9.0D-03, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.333752 2 N py 4 0.320506 1 C py 17 0.295093 2 N py 8 0.289501 1 C py 12 0.179056 2 N px 3 0.171950 1 C px 16 0.158316 2 N px 7 0.155316 1 C px Vector 7 Occ=2.000000D+00 E=-3.603210D-01 MO Center= 7.1D-02, -3.5D-02, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.341944 2 N s 14 0.321186 2 N pz 18 0.277588 2 N pz 3 0.262653 1 C px 7 0.226349 1 C px 12 0.214478 2 N px 16 0.188752 2 N px Vector 8 Occ=0.000000D+00 E= 1.453221D-02 MO Center= 1.1D-01, -5.6D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.535518 1 C s 7 0.514511 1 C px 20 -0.516373 3 H s 16 -0.513732 2 N px 12 -0.339707 2 N px 3 0.311668 1 C px 8 -0.276311 1 C py 17 0.275553 2 N py 13 0.182257 2 N py 9 -0.178346 1 C pz Vector 9 Occ=0.000000D+00 E= 3.001674D-02 MO Center= 3.9D-03, 2.9D-04, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594798 1 C py 17 -0.564784 2 N py 13 -0.354561 2 N py 4 0.339114 1 C py 7 0.319106 1 C px 16 -0.303003 2 N px 12 -0.190220 2 N px 3 0.181933 1 C px Vector 10 Occ=0.000000D+00 E= 1.217767D-01 MO Center= -6.3D-02, 3.4D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.675292 3 H s 6 1.640813 1 C s 9 -0.512556 1 C pz 7 -0.328923 1 C px 18 0.298868 2 N pz 15 -0.270945 2 N s 5 -0.238585 1 C pz 16 0.199793 2 N px 8 0.175663 1 C py 14 0.175379 2 N pz Vector 11 Occ=0.000000D+00 E= 3.617761D-01 MO Center= -5.7D-02, 3.2D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.835448 1 C pz 15 -2.803152 2 N s 20 1.883026 3 H s 6 1.436280 1 C s 18 1.182561 2 N pz 19 -0.312779 3 H s 7 -0.283051 1 C px 16 -0.233837 2 N px 2 -0.168119 1 C s 5 0.158462 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945431D-01 MO Center= 8.7D-02, -4.5D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.942657 1 C py 4 0.926116 1 C py 7 -0.505729 1 C px 3 0.496855 1 C px Vector 13 Occ=0.000000D+00 E= 6.988688D-01 MO Center= 2.2D-01, -1.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.924832 1 C px 7 -0.922473 1 C px 4 -0.496140 1 C py 8 0.494531 1 C py 20 -0.238480 3 H s 9 -0.235977 1 C pz 15 0.157504 2 N s Vector 14 Occ=0.000000D+00 E= 8.370711D-01 MO Center= 2.0D-01, -1.1D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.304116 1 C pz 15 -1.017704 2 N s 20 0.888050 3 H s 5 -0.832957 1 C pz 19 0.684709 3 H s 6 -0.327236 1 C s 14 -0.210737 2 N pz Vector 15 Occ=0.000000D+00 E= 9.945514D-01 MO Center= -3.7D-02, 2.2D-02, 1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.479379 2 N pz 6 1.268218 1 C s 15 -1.207267 2 N s 19 0.847553 3 H s 5 0.685269 1 C pz 20 -0.631140 3 H s 9 0.553746 1 C pz 14 -0.421384 2 N pz 2 0.292337 1 C s Vector 16 Occ=0.000000D+00 E= 1.136140D+00 MO Center= -9.7D-02, 5.5D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.051941 2 N py 13 -0.919449 2 N py 16 0.564360 2 N px 12 -0.493279 2 N px 8 -0.407565 1 C py 7 -0.218656 1 C px Vector 17 Occ=0.000000D+00 E= 1.140190D+00 MO Center= -2.2D-01, 1.2D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.010294 2 N px 12 -0.885278 2 N px 17 -0.542326 2 N py 13 0.475322 2 N py 6 -0.445991 1 C s 9 -0.355114 1 C pz 7 -0.342451 1 C px 2 0.279881 1 C s 14 0.240165 2 N pz 15 0.208526 2 N s center of mass -------------- x = -0.02667876 y = 0.01898958 z = 0.07724938 moments of inertia (a.u.) ------------------ 39.825544164693 0.375726822484 4.621996928743 0.375726822484 40.306845548338 -2.541680169936 4.621996928743 -2.541680169936 0.892407373253 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.031956 0.195999 0.195999 -0.360042 1 0 1 0 -0.018795 -0.137536 -0.137536 0.256277 1 0 0 1 -1.054812 -0.315658 -0.315658 -0.423495 2 2 0 0 -8.453007 -4.402999 -4.402999 0.352991 2 1 1 0 0.008627 0.101652 0.101652 -0.194678 2 1 0 1 0.189435 1.263962 1.263962 -2.338488 2 0 2 0 -8.442628 -4.275129 -4.275129 0.107631 2 0 1 1 -0.104800 -0.697676 -0.697676 1.290552 2 0 0 2 -7.392300 -15.803385 -15.803385 24.214471 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.147759 -0.076227 -0.965735 0.016308 -0.008741 0.005032 2 N -0.178083 0.101957 1.189134 -0.007075 0.003775 -0.013257 3 H -0.000013 -0.000059 -2.953022 -0.009233 0.004967 0.008225 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.904651 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 323.5 Time prior to 1st pass: 323.5 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301318 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8967917288 -1.17D+02 7.96D-04 2.51D-04 323.8 d= 0,ls=0.0,diis 2 -92.8968404520 -4.87D-05 9.99D-05 3.32D-06 323.8 d= 0,ls=0.0,diis 3 -92.8968407227 -2.71D-07 6.35D-05 3.58D-06 323.9 d= 0,ls=0.0,diis 4 -92.8968409646 -2.42D-07 2.58D-05 1.35D-06 323.9 d= 0,ls=0.0,diis 5 -92.8968411134 -1.49D-07 3.42D-06 9.04D-09 324.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968411146 -1.21D-09 6.14D-07 2.07D-10 324.0 d= 0,ls=0.0,diis 7 -92.8968411146 -3.73D-11 6.92D-08 5.32D-13 324.0 Total DFT energy = -92.896841114624 One electron energy = -171.856886672610 Coulomb energy = 67.729642145716 Exchange-Corr. energy = -12.555943864495 Nuclear repulsion energy = 23.786347276765 Numeric. integr. density = 14.000000107925 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428179D+01 MO Center= -1.8D-01, 1.0D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984919 2 N s Vector 2 Occ=2.000000D+00 E=-1.017905D+01 MO Center= 1.6D-01, -8.2D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.440439D-01 MO Center= -4.9D-02, 3.2D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569635 2 N s 10 -0.193529 2 N s 5 0.192508 1 C pz 11 0.191430 2 N s 14 -0.185810 2 N pz 2 0.174819 1 C s 6 0.163362 1 C s 1 -0.155415 1 C s Vector 4 Occ=2.000000D+00 E=-5.996134D-01 MO Center= 7.9D-02, -4.1D-02, -1.1D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405932 1 C s 5 -0.309061 1 C pz 19 0.289216 3 H s 15 -0.230971 2 N s 9 -0.165183 1 C pz 20 0.157420 3 H s Vector 5 Occ=2.000000D+00 E=-3.763527D-01 MO Center= -2.0D-01, 1.1D-01, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.474102 2 N s 12 -0.277450 2 N px 16 -0.243172 2 N px 14 0.219726 2 N pz 5 -0.206542 1 C pz 6 -0.198307 1 C s 18 0.181650 2 N pz 7 -0.170354 1 C px 3 -0.159975 1 C px Vector 6 Occ=2.000000D+00 E=-3.635103D-01 MO Center= -1.9D-02, 1.5D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.335225 2 N py 4 0.317924 1 C py 17 0.299047 2 N py 8 0.288567 1 C py 12 0.179499 2 N px 3 0.170235 1 C px 16 0.160127 2 N px 7 0.154516 1 C px Vector 7 Occ=2.000000D+00 E=-3.550786D-01 MO Center= 4.9D-02, -2.0D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364718 2 N pz 15 0.331524 2 N s 18 0.311819 2 N pz 3 0.276968 1 C px 7 0.231464 1 C px 12 0.162765 2 N px Vector 8 Occ=0.000000D+00 E=-1.538338D-02 MO Center= 1.4D-01, -6.9D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670607 1 C s 20 -0.612322 3 H s 16 -0.458019 2 N px 7 0.417964 1 C px 12 -0.331239 2 N px 3 0.286223 1 C px 17 0.244920 2 N py 8 -0.224419 1 C py 9 -0.192382 1 C pz 13 0.177238 2 N py Vector 9 Occ=0.000000D+00 E= 2.668244D-02 MO Center= 1.6D-02, -3.6D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590967 1 C py 17 -0.558795 2 N py 13 -0.353857 2 N py 4 0.341994 1 C py 7 0.316438 1 C px 16 -0.299211 2 N px 12 -0.189476 2 N px 3 0.183123 1 C px Vector 10 Occ=0.000000D+00 E= 1.484757D-01 MO Center= -4.7D-02, 2.6D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.727406 3 H s 6 1.595401 1 C s 9 -0.561537 1 C pz 7 -0.486495 1 C px 18 0.356320 2 N pz 15 -0.301823 2 N s 5 -0.263783 1 C pz 8 0.258698 1 C py 16 0.237531 2 N px 14 0.175001 2 N pz Vector 11 Occ=0.000000D+00 E= 3.540915D-01 MO Center= -1.9D-02, 1.4D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.652743 2 N s 9 2.576313 1 C pz 20 1.521072 3 H s 6 1.504278 1 C s 18 1.074022 2 N pz 7 -0.544621 1 C px 16 -0.419488 2 N px 8 0.299880 1 C py 19 -0.233558 3 H s 17 0.228061 2 N py Vector 12 Occ=0.000000D+00 E= 6.956852D-01 MO Center= 1.8D-01, -9.2D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.943393 1 C py 4 0.926676 1 C py 7 -0.505147 1 C px 3 0.496196 1 C px Vector 13 Occ=0.000000D+00 E= 7.115344D-01 MO Center= 3.9D-01, -2.1D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.923185 1 C px 7 -0.875998 1 C px 9 -0.504044 1 C pz 4 -0.494130 1 C py 8 0.467444 1 C py 20 -0.436176 3 H s 15 0.313295 2 N s 6 -0.236798 1 C s 18 -0.210555 2 N pz 16 0.175873 2 N px Vector 14 Occ=0.000000D+00 E= 8.110283D-01 MO Center= 2.8D-01, -1.5D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.889768 1 C pz 19 0.793602 3 H s 15 -0.733281 2 N s 5 -0.721036 1 C pz 20 0.552401 3 H s 6 -0.407026 1 C s 14 -0.248661 2 N pz 12 -0.174011 2 N px Vector 15 Occ=0.000000D+00 E= 9.640481D-01 MO Center= -7.6D-02, 4.5D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.257777 2 N pz 6 1.117114 1 C s 15 -0.921641 2 N s 20 -0.852237 3 H s 5 0.830689 1 C pz 19 0.812086 3 H s 2 0.364073 1 C s 14 -0.282848 2 N pz 16 -0.232975 2 N px 7 -0.172425 1 C px Vector 16 Occ=0.000000D+00 E= 1.133335D+00 MO Center= -1.8D-01, 1.0D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049862 2 N py 13 -0.919384 2 N py 16 0.562157 2 N px 12 -0.492292 2 N px 8 -0.404053 1 C py 7 -0.216354 1 C px Vector 17 Occ=0.000000D+00 E= 1.140710D+00 MO Center= -3.3D-01, 1.8D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.924470 2 N px 12 -0.827016 2 N px 6 -0.718239 1 C s 17 -0.496249 2 N py 9 -0.471340 1 C pz 13 0.444221 2 N py 14 0.433141 2 N pz 2 0.393188 1 C s 18 -0.384818 2 N pz 15 0.302071 2 N s center of mass -------------- x = -0.04015565 y = 0.03089965 z = 0.02507449 moments of inertia (a.u.) ------------------ 37.984011040959 1.442787865834 8.710193330769 1.442787865834 39.838477233434 -4.783172425239 8.710193330769 -4.783172425239 3.430235194845 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055068 0.298457 0.298457 -0.541845 1 0 1 0 -0.032750 -0.224858 -0.224858 0.416966 1 0 0 1 -1.018095 0.054916 0.054916 -1.127928 2 2 0 0 -8.534098 -4.938438 -4.938438 1.342779 2 1 1 0 0.033568 0.385810 0.385810 -0.738052 2 1 0 1 0.354175 2.361089 2.361089 -4.368003 2 0 2 0 -8.493392 -4.450086 -4.450086 0.406780 2 0 1 1 -0.195378 -1.298626 -1.298626 2.401874 2 0 0 2 -7.303403 -15.116854 -15.116854 22.930304 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.302535 -0.155814 -0.978701 0.031560 -0.016910 -0.003440 2 N -0.336710 0.193136 1.099593 -0.015147 0.008092 -0.005831 3 H -0.000085 -0.000102 -2.952870 -0.016413 0.008818 0.009272 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.896841 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 324.3 Time prior to 1st pass: 324.3 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301318 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8847609908 -1.17D+02 1.13D-03 4.87D-04 324.4 d= 0,ls=0.0,diis 2 -92.8848614218 -1.00D-04 1.16D-04 5.84D-06 324.4 d= 0,ls=0.0,diis 3 -92.8848626407 -1.22D-06 5.29D-05 8.94D-07 324.4 d= 0,ls=0.0,diis 4 -92.8848624935 1.47D-07 3.36D-05 2.41D-06 324.5 d= 0,ls=0.0,diis 5 -92.8848627569 -2.63D-07 4.52D-06 1.55D-08 324.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8848627589 -2.00D-09 1.03D-06 6.25D-10 324.5 d= 0,ls=0.0,diis 7 -92.8848627590 -9.94D-11 1.24D-07 1.80D-12 324.6 Total DFT energy = -92.884862759002 One electron energy = -171.703356695241 Coulomb energy = 67.647265258312 Exchange-Corr. energy = -12.544241694112 Nuclear repulsion energy = 23.715470372039 Numeric. integr. density = 13.999999668198 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428503D+01 MO Center= -2.4D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984760 2 N s Vector 2 Occ=2.000000D+00 E=-1.018013D+01 MO Center= 2.5D-01, -1.3D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984617 1 C s Vector 3 Occ=2.000000D+00 E=-9.467243D-01 MO Center= -5.1D-02, 3.5D-02, 7.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546449 2 N s 10 -0.192367 2 N s 11 0.193125 2 N s 2 0.175779 1 C s 5 0.173682 1 C pz 14 -0.173811 2 N pz 6 0.166946 1 C s 1 -0.154921 1 C s Vector 4 Occ=2.000000D+00 E=-5.876199D-01 MO Center= 1.2D-01, -6.1D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416970 1 C s 5 -0.306676 1 C pz 15 -0.284283 2 N s 19 0.284533 3 H s 20 0.164461 3 H s 9 -0.157438 1 C pz Vector 5 Occ=2.000000D+00 E=-3.824390D-01 MO Center= -2.1D-01, 1.2D-01, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470650 2 N s 12 -0.299513 2 N px 16 -0.262302 2 N px 6 -0.233581 1 C s 5 -0.210711 1 C pz 7 -0.165131 1 C px 13 0.160798 2 N py 14 0.159652 2 N pz Vector 6 Occ=2.000000D+00 E=-3.641344D-01 MO Center= -1.2D-02, 1.3D-02, 3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.337907 2 N py 4 0.314478 1 C py 17 0.304323 2 N py 8 0.284936 1 C py 12 0.180626 2 N px 3 0.168102 1 C px 16 0.162674 2 N px 7 0.152310 1 C px Vector 7 Occ=2.000000D+00 E=-3.502906D-01 MO Center= 4.6D-02, -1.7D-02, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399206 2 N pz 18 0.339917 2 N pz 15 0.334683 2 N s 3 0.285829 1 C px 7 0.229892 1 C px 4 -0.153309 1 C py Vector 8 Occ=0.000000D+00 E=-4.278728D-02 MO Center= 1.4D-01, -7.1D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695389 1 C s 20 -0.602635 3 H s 16 -0.418508 2 N px 7 0.339941 1 C px 12 -0.322361 2 N px 3 0.264160 1 C px 17 0.222979 2 N py 19 -0.183323 3 H s 8 -0.182391 1 C py 13 0.171874 2 N py Vector 9 Occ=0.000000D+00 E= 2.523943D-02 MO Center= 4.6D-02, -1.8D-02, -8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590602 1 C py 17 -0.553484 2 N py 13 -0.352306 2 N py 4 0.345387 1 C py 7 0.315702 1 C px 16 -0.295861 2 N px 12 -0.188323 2 N px 3 0.184624 1 C px Vector 10 Occ=0.000000D+00 E= 1.653878D-01 MO Center= -2.0D-02, 1.1D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.811495 3 H s 6 -1.490678 1 C s 9 0.704449 1 C pz 7 0.562441 1 C px 18 -0.374012 2 N pz 5 0.301262 1 C pz 8 -0.297581 1 C py 15 0.246197 2 N s 16 -0.241819 2 N px 3 0.183027 1 C px Vector 11 Occ=0.000000D+00 E= 3.457774D-01 MO Center= 1.4D-01, -7.1D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.524527 2 N s 9 -2.223961 1 C pz 6 -1.709569 1 C s 18 -0.957334 2 N pz 20 -0.956066 3 H s 7 0.797408 1 C px 16 0.542554 2 N px 8 -0.435937 1 C py 17 -0.294189 2 N py Vector 12 Occ=0.000000D+00 E= 6.968667D-01 MO Center= 2.7D-01, -1.4D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.943219 1 C py 4 0.927037 1 C py 7 -0.504191 1 C px 3 0.495541 1 C px Vector 13 Occ=0.000000D+00 E= 7.256194D-01 MO Center= 5.2D-01, -2.7D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.905019 1 C px 7 -0.843023 1 C px 9 -0.812539 1 C pz 20 -0.541242 3 H s 4 -0.482997 1 C py 8 0.447093 1 C py 15 0.409981 2 N s 16 0.238150 2 N px 6 -0.232873 1 C s 18 -0.221615 2 N pz Vector 14 Occ=0.000000D+00 E= 8.071334D-01 MO Center= 2.3D-01, -1.2D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.257485 1 C pz 19 0.893742 3 H s 6 -0.631054 1 C s 5 -0.620049 1 C pz 14 -0.264702 2 N pz 18 -0.260062 2 N pz 15 -0.212503 2 N s 3 0.209790 1 C px 12 -0.174184 2 N px Vector 15 Occ=0.000000D+00 E= 9.267828D-01 MO Center= -5.8D-02, 3.6D-02, -4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.030119 1 C s 20 -1.032516 3 H s 18 1.008232 2 N pz 5 0.909251 1 C pz 19 0.784110 3 H s 15 -0.690918 2 N s 2 0.350067 1 C s 16 -0.332946 2 N px 9 -0.321843 1 C pz 7 -0.182108 1 C px Vector 16 Occ=0.000000D+00 E= 1.130307D+00 MO Center= -2.4D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049613 2 N py 13 -0.919180 2 N py 16 0.561064 2 N px 12 -0.491342 2 N px 8 -0.404444 1 C py 7 -0.216193 1 C px Vector 17 Occ=0.000000D+00 E= 1.138904D+00 MO Center= -3.9D-01, 2.2D-01, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.880731 2 N px 12 -0.797253 2 N px 6 -0.792264 1 C s 14 0.539345 2 N pz 18 -0.524335 2 N pz 9 -0.487317 1 C pz 17 -0.473073 2 N py 13 0.428516 2 N py 15 0.350216 2 N s 2 0.337781 1 C s center of mass -------------- x = -0.02231690 y = 0.02449730 z = -0.04497003 moments of inertia (a.u.) ------------------ 34.913168798472 2.984521449282 11.648363087198 2.984521449282 38.778446812300 -6.371566006181 11.648363087198 -6.371566006181 7.111498885831 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.060179 0.180491 0.180491 -0.300804 1 0 1 0 -0.036373 -0.183413 -0.183413 0.330454 1 0 0 1 -0.965258 0.554160 0.554160 -2.073578 2 2 0 0 -8.655487 -5.703050 -5.703050 2.750612 2 1 1 0 0.076614 0.788041 0.788041 -1.499468 2 1 0 1 0.506799 3.158244 3.158244 -5.809689 2 0 2 0 -8.560355 -4.689957 -4.689957 0.819559 2 0 1 1 -0.277458 -1.723990 -1.723990 3.170521 2 0 0 2 -7.193473 -14.094624 -14.094624 20.995775 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.473087 -0.244389 -0.979531 0.042817 -0.022832 0.012880 2 N -0.448449 0.256683 0.965175 -0.018363 0.009753 -0.014381 3 H -0.000187 0.000002 -2.952617 -0.024455 0.013079 0.001501 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884863 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 324.8 Time prior to 1st pass: 324.8 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301318 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8691886475 -1.16D+02 1.47D-03 7.90D-04 325.6 d= 0,ls=0.0,diis 2 -92.8693553507 -1.67D-04 1.61D-04 1.04D-05 325.6 d= 0,ls=0.0,diis 3 -92.8693569444 -1.59D-06 1.07D-04 7.04D-06 325.7 d= 0,ls=0.0,diis 4 -92.8693570393 -9.48D-08 5.56D-05 6.50D-06 325.7 d= 0,ls=0.0,diis 5 -92.8693577588 -7.20D-07 6.87D-06 2.66D-08 325.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8693577625 -3.78D-09 1.54D-06 1.19D-09 325.8 d= 0,ls=0.0,diis 7 -92.8693577627 -2.07D-10 1.93D-07 4.01D-12 325.8 Total DFT energy = -92.869357762746 One electron energy = -171.384361756655 Coulomb energy = 67.476251591930 Exchange-Corr. energy = -12.524809898550 Nuclear repulsion energy = 23.563562300529 Numeric. integr. density = 13.999999180916 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429034D+01 MO Center= -3.0D-01, 1.7D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984720 2 N s Vector 2 Occ=2.000000D+00 E=-1.018267D+01 MO Center= 3.3D-01, -1.7D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984686 1 C s Vector 3 Occ=2.000000D+00 E=-9.504635D-01 MO Center= -5.6D-02, 3.9D-02, 1.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532046 2 N s 11 0.193553 2 N s 10 -0.191282 2 N s 2 0.175512 1 C s 6 0.167622 1 C s 14 -0.157423 2 N pz 1 -0.153565 1 C s Vector 4 Occ=2.000000D+00 E=-5.710752D-01 MO Center= 1.4D-01, -7.4D-02, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.429373 1 C s 15 -0.345733 2 N s 5 -0.300222 1 C pz 19 0.275938 3 H s 20 0.171987 3 H s 9 -0.154914 1 C pz Vector 5 Occ=2.000000D+00 E=-3.889187D-01 MO Center= -2.3D-01, 1.3D-01, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469985 2 N s 12 -0.312090 2 N px 16 -0.274175 2 N px 6 -0.266558 1 C s 5 -0.217417 1 C pz 13 0.167472 2 N py 7 -0.150235 1 C px Vector 6 Occ=2.000000D+00 E=-3.647978D-01 MO Center= -1.4D-02, 1.6D-02, 6.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.341245 2 N py 17 0.311585 2 N py 4 0.309486 1 C py 8 0.280043 1 C py 12 0.182486 2 N px 16 0.166625 2 N px 3 0.165502 1 C px Vector 7 Occ=2.000000D+00 E=-3.452675D-01 MO Center= 5.9D-02, -2.2D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411047 2 N pz 18 0.357075 2 N pz 15 0.314648 2 N s 3 0.297957 1 C px 7 0.227610 1 C px 6 0.178100 1 C s 4 -0.159927 1 C py Vector 8 Occ=0.000000D+00 E=-6.582943D-02 MO Center= 1.2D-01, -5.8D-02, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.674753 1 C s 20 -0.574933 3 H s 16 -0.381647 2 N px 12 -0.304632 2 N px 7 0.278910 1 C px 3 0.242338 1 C px 18 -0.239878 2 N pz 17 0.202788 2 N py 19 -0.200976 3 H s 14 -0.172133 2 N pz Vector 9 Occ=0.000000D+00 E= 2.254875D-02 MO Center= 7.5D-02, -3.2D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588228 1 C py 17 -0.544694 2 N py 4 0.350245 1 C py 13 -0.350029 2 N py 7 0.314564 1 C px 16 -0.291283 2 N px 3 0.187299 1 C px 12 -0.187183 2 N px Vector 10 Occ=0.000000D+00 E= 1.634332D-01 MO Center= 2.1D-03, 1.5D-04, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.795583 3 H s 6 -1.278048 1 C s 9 0.866804 1 C pz 7 0.543186 1 C px 18 -0.357720 2 N pz 5 0.337943 1 C pz 8 -0.285769 1 C py 16 -0.236040 2 N px 3 0.185172 1 C px Vector 11 Occ=0.000000D+00 E= 3.410535D-01 MO Center= 3.3D-01, -1.7D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.418889 2 N s 6 -1.957470 1 C s 9 -1.810966 1 C pz 7 1.063558 1 C px 18 -0.857175 2 N pz 16 0.632815 2 N px 8 -0.578589 1 C py 17 -0.343062 2 N py 20 -0.340011 3 H s Vector 12 Occ=0.000000D+00 E= 6.983378D-01 MO Center= 3.6D-01, -1.9D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.942702 1 C py 4 0.926858 1 C py 7 -0.504123 1 C px 3 0.495650 1 C px Vector 13 Occ=0.000000D+00 E= 7.347859D-01 MO Center= 6.0D-01, -3.2D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.904814 1 C pz 3 0.868352 1 C px 7 -0.845719 1 C px 20 -0.519892 3 H s 4 -0.462762 1 C py 8 0.447345 1 C py 15 0.299692 2 N s 5 0.294874 1 C pz 16 0.252835 2 N px 2 0.161201 1 C s Vector 14 Occ=0.000000D+00 E= 8.298398D-01 MO Center= 1.5D-01, -7.7D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.891435 3 H s 6 0.882201 1 C s 9 -0.774581 1 C pz 5 0.605228 1 C pz 18 0.456575 2 N pz 3 -0.351738 1 C px 16 -0.317774 2 N px 15 -0.280525 2 N s 14 0.256765 2 N pz 4 0.191384 1 C py Vector 15 Occ=0.000000D+00 E= 8.876892D-01 MO Center= -2.1D-02, 1.6D-02, -6.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.134960 3 H s 5 -0.889386 1 C pz 6 -0.868549 1 C s 19 -0.831689 3 H s 18 -0.727274 2 N pz 9 0.523587 1 C pz 15 0.477948 2 N s 16 0.344391 2 N px 2 -0.297180 1 C s 17 -0.188118 2 N py Vector 16 Occ=0.000000D+00 E= 1.125782D+00 MO Center= -3.0D-01, 1.7D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.047926 2 N py 13 -0.918275 2 N py 16 0.560394 2 N px 12 -0.491061 2 N px 8 -0.403674 1 C py 7 -0.215870 1 C px Vector 17 Occ=0.000000D+00 E= 1.132692D+00 MO Center= -4.7D-01, 2.6D-01, 5.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.861273 2 N px 6 0.819159 1 C s 12 0.762412 2 N px 18 0.699046 2 N pz 14 -0.631483 2 N pz 17 0.464376 2 N py 9 0.422409 1 C pz 13 -0.411142 2 N py 15 -0.406497 2 N s 5 -0.223889 1 C pz center of mass -------------- x = -0.01183732 y = 0.02174947 z = -0.11906384 moments of inertia (a.u.) ------------------ 31.263337257513 4.936495489074 13.580201659679 4.936495489074 37.676415658929 -7.417458046397 13.580201659679 -7.417458046397 11.773378186354 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055312 0.107250 0.107250 -0.159189 1 0 1 0 -0.034469 -0.163913 -0.163913 0.293357 1 0 0 1 -0.900430 1.086691 1.086691 -3.073813 2 2 0 0 -8.858626 -6.703326 -6.703326 4.548026 2 1 1 0 0.151682 1.311566 1.311566 -2.471450 2 1 0 1 0.662751 3.716297 3.716297 -6.769843 2 0 2 0 -8.667005 -5.006656 -5.006656 1.346307 2 0 1 1 -0.360632 -2.016832 -2.016832 3.673031 2 0 0 2 -7.064436 -12.935110 -12.935110 18.805784 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.626517 -0.324192 -0.960889 0.054429 -0.028948 0.029188 2 N -0.559704 0.319755 0.806250 -0.021150 0.011207 -0.018954 3 H -0.000362 0.000225 -2.952230 -0.033279 0.017741 -0.010234 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.869358 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 326.0 Time prior to 1st pass: 326.0 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301320 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606915 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8504049101 -1.16D+02 1.83D-03 1.16D-03 326.1 d= 0,ls=0.0,diis 2 -92.8506510868 -2.46D-04 2.18D-04 1.66D-05 326.2 d= 0,ls=0.0,diis 3 -92.8506518617 -7.75D-07 1.60D-04 2.66D-05 326.2 d= 0,ls=0.0,diis 4 -92.8506541288 -2.27D-06 5.85D-05 6.46D-06 326.2 d= 0,ls=0.0,diis 5 -92.8506548595 -7.31D-07 7.43D-06 2.34D-08 326.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8506548630 -3.53D-09 1.98D-06 2.18D-09 326.4 d= 0,ls=0.0,diis 7 -92.8506548633 -3.44D-10 2.87D-07 9.10D-12 326.4 Total DFT energy = -92.850654863340 One electron energy = -171.083828896984 Coulomb energy = 67.311124319825 Exchange-Corr. energy = -12.504025201534 Nuclear repulsion energy = 23.426074915352 Numeric. integr. density = 13.999999873226 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429605D+01 MO Center= -3.6D-01, 2.1D-01, 3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984737 2 N s Vector 2 Occ=2.000000D+00 E=-1.018563D+01 MO Center= 4.0D-01, -2.1D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984758 1 C s Vector 3 Occ=2.000000D+00 E=-9.571462D-01 MO Center= -6.8D-02, 4.7D-02, -3.6D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525043 2 N s 11 0.193157 2 N s 10 -0.190593 2 N s 2 0.174363 1 C s 6 0.163247 1 C s 1 -0.151798 1 C s Vector 4 Occ=2.000000D+00 E=-5.510455D-01 MO Center= 1.5D-01, -7.7D-02, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.436883 1 C s 15 -0.405093 2 N s 5 -0.290298 1 C pz 19 0.263943 3 H s 20 0.183359 3 H s 9 -0.157430 1 C pz Vector 5 Occ=2.000000D+00 E=-3.961149D-01 MO Center= -2.5D-01, 1.4D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470974 2 N s 12 -0.319274 2 N px 6 -0.301383 1 C s 16 -0.279453 2 N px 5 -0.220845 1 C pz 13 0.171370 2 N py Vector 6 Occ=2.000000D+00 E=-3.667386D-01 MO Center= -2.9D-02, 2.6D-02, -2.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.345119 2 N py 17 0.319452 2 N py 4 0.304073 1 C py 8 0.273357 1 C py 12 0.184887 2 N px 16 0.171137 2 N px 3 0.162898 1 C px Vector 7 Occ=2.000000D+00 E=-3.403753D-01 MO Center= 8.0D-02, -3.1D-02, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401741 2 N pz 18 0.364082 2 N pz 3 0.310441 1 C px 6 0.275421 1 C s 15 0.276615 2 N s 7 0.216131 1 C px 4 -0.166948 1 C py Vector 8 Occ=0.000000D+00 E=-8.280249D-02 MO Center= 7.5D-02, -3.2D-02, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.635314 1 C s 20 -0.567261 3 H s 16 -0.334874 2 N px 18 -0.316477 2 N pz 12 -0.271959 2 N px 14 -0.243528 2 N pz 7 0.229999 1 C px 3 0.216293 1 C px 19 -0.215957 3 H s 17 0.177223 2 N py Vector 9 Occ=0.000000D+00 E= 2.091453D-02 MO Center= 9.8D-02, -4.3D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586998 1 C py 17 -0.535792 2 N py 4 0.355690 1 C py 13 -0.347232 2 N py 7 0.314467 1 C px 16 -0.287034 2 N px 3 0.190550 1 C px 12 -0.186019 2 N px Vector 10 Occ=0.000000D+00 E= 1.433613D-01 MO Center= 4.5D-02, -2.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.622833 3 H s 6 -1.005417 1 C s 9 0.948202 1 C pz 7 0.459995 1 C px 5 0.371207 1 C pz 18 -0.343660 2 N pz 8 -0.239909 1 C py 16 -0.216347 2 N px 3 0.174134 1 C px Vector 11 Occ=0.000000D+00 E= 3.433883D-01 MO Center= 4.7D-01, -2.4D-01, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.362155 2 N s 6 2.163697 1 C s 9 1.404664 1 C pz 7 -1.322447 1 C px 18 0.747123 2 N pz 16 -0.725117 2 N px 8 0.718119 1 C py 17 0.393596 2 N py 20 -0.152038 3 H s Vector 12 Occ=0.000000D+00 E= 6.996351D-01 MO Center= 4.3D-01, -2.3D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.941617 1 C py 4 0.926031 1 C py 7 -0.504442 1 C px 3 0.496092 1 C px Vector 13 Occ=0.000000D+00 E= 7.424098D-01 MO Center= 6.9D-01, -3.6D-01, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.916157 1 C pz 7 -0.844746 1 C px 3 0.837837 1 C px 20 -0.536097 3 H s 4 -0.445970 1 C py 8 0.446247 1 C py 5 0.418141 1 C pz 16 0.239940 2 N px 2 0.173915 1 C s 15 0.152477 2 N s Vector 14 Occ=0.000000D+00 E= 8.466144D-01 MO Center= 1.3D-01, -6.3D-02, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.195917 1 C s 5 1.019962 1 C pz 9 -0.822671 1 C pz 20 -0.763906 3 H s 18 0.720686 2 N pz 15 -0.599313 2 N s 16 -0.570511 2 N px 3 -0.456580 1 C px 17 0.310589 2 N py 4 0.251612 1 C py Vector 15 Occ=0.000000D+00 E= 8.661493D-01 MO Center= -6.2D-02, 3.4D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.239511 3 H s 20 -0.923615 3 H s 6 -0.315279 1 C s 15 0.285306 2 N s 14 -0.214581 2 N pz 16 0.199750 2 N px 7 0.173105 1 C px 12 -0.172745 2 N px 3 0.157388 1 C px Vector 16 Occ=0.000000D+00 E= 1.120931D+00 MO Center= -3.7D-01, 2.1D-01, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.047033 2 N py 13 -0.916956 2 N py 16 0.560917 2 N px 12 -0.491232 2 N px 8 -0.405386 1 C py 7 -0.217173 1 C px Vector 17 Occ=0.000000D+00 E= 1.125827D+00 MO Center= -4.8D-01, 2.7D-01, 5.9D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089654 2 N pz 14 -0.896222 2 N pz 6 0.716951 1 C s 16 -0.624772 2 N px 12 0.511255 2 N px 15 -0.446523 2 N s 7 -0.365627 1 C px 17 0.342197 2 N py 13 -0.280053 2 N py 8 0.197159 1 C py center of mass -------------- x = -0.01737668 y = 0.02837320 z = -0.18748400 moments of inertia (a.u.) ------------------ 27.023868856272 7.172752734439 14.182835636199 7.172752734439 36.334924488452 -7.757045699268 14.182835636199 -7.757045699268 17.102894724043 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.045921 0.139935 0.139935 -0.233948 1 0 1 0 -0.030315 -0.206553 -0.206553 0.382791 1 0 0 1 -0.831085 1.583186 1.583186 -3.997457 2 2 0 0 -9.148381 -7.877621 -7.877621 6.606861 2 1 1 0 0.267688 1.930160 1.930160 -3.592632 2 1 0 1 0.795746 3.920802 3.920802 -7.045857 2 0 2 0 -8.807648 -5.383125 -5.383125 1.958601 2 0 1 1 -0.431053 -2.118396 -2.118396 3.805738 2 0 0 2 -6.892223 -11.626661 -11.626661 16.361099 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.751823 -0.388630 -0.904263 0.058101 -0.030773 0.051275 2 N -0.677752 0.387741 0.625729 -0.017290 0.009074 -0.027362 3 H -0.000622 0.000389 -2.951982 -0.040810 0.021699 -0.023914 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 6 energy= -92.850655 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 326.8 Time prior to 1st pass: 326.8 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301320 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606915 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8289067233 -1.16D+02 2.18D-03 1.52D-03 327.7 d= 0,ls=0.0,diis 2 -92.8292361360 -3.29D-04 2.55D-04 2.21D-05 327.8 d= 0,ls=0.0,diis 3 -92.8292373624 -1.23D-06 1.91D-04 3.42D-05 327.8 d= 0,ls=0.0,diis 4 -92.8292402121 -2.85D-06 7.11D-05 9.17D-06 327.8 d= 0,ls=0.0,diis 5 -92.8292412520 -1.04D-06 9.65D-06 3.90D-08 327.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8292412576 -5.63D-09 2.64D-06 3.50D-09 327.9 d= 0,ls=0.0,diis 7 -92.8292412582 -5.88D-10 3.95D-07 1.70D-11 328.0 Total DFT energy = -92.829241258182 One electron energy = -170.638445846357 Coulomb energy = 67.067066128831 Exchange-Corr. energy = -12.478118636456 Nuclear repulsion energy = 23.220257095799 Numeric. integr. density = 13.999999484375 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430336D+01 MO Center= -4.1D-01, 2.3D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984743 2 N s Vector 2 Occ=2.000000D+00 E=-1.018996D+01 MO Center= 4.6D-01, -2.4D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984818 1 C s Vector 3 Occ=2.000000D+00 E=-9.641285D-01 MO Center= -7.3D-02, 5.2D-02, -8.1D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525136 2 N s 11 0.192218 2 N s 10 -0.190304 2 N s 2 0.172033 1 C s 3 -0.159973 1 C px 6 0.155942 1 C s Vector 4 Occ=2.000000D+00 E=-5.294255D-01 MO Center= 1.4D-01, -7.0D-02, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.456841 2 N s 6 0.433768 1 C s 5 -0.275363 1 C pz 19 0.248973 3 H s 20 0.199197 3 H s 9 -0.162614 1 C pz Vector 5 Occ=2.000000D+00 E=-4.049425D-01 MO Center= -2.7D-01, 1.6D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.477823 2 N s 6 -0.338382 1 C s 12 -0.319072 2 N px 16 -0.273862 2 N px 5 -0.219030 1 C pz 13 0.171127 2 N py Vector 6 Occ=2.000000D+00 E=-3.687456D-01 MO Center= -4.3D-02, 3.6D-02, -4.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.349517 2 N py 17 0.328642 2 N py 4 0.297827 1 C py 8 0.265893 1 C py 12 0.187552 2 N px 16 0.176350 2 N px 3 0.159814 1 C px Vector 7 Occ=2.000000D+00 E=-3.349438D-01 MO Center= 1.4D-01, -6.1D-02, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.384244 1 C s 14 0.367810 2 N pz 18 0.353072 2 N pz 3 0.323206 1 C px 15 0.216703 2 N s 7 0.198435 1 C px 4 -0.174042 1 C py Vector 8 Occ=0.000000D+00 E=-9.547981D-02 MO Center= 1.8D-02, -8.7D-05, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.584654 3 H s 6 0.577491 1 C s 18 -0.388173 2 N pz 14 -0.306478 2 N pz 16 -0.274423 2 N px 19 -0.231211 3 H s 12 -0.225674 2 N px 7 0.186824 1 C px 3 0.183956 1 C px Vector 9 Occ=0.000000D+00 E= 1.826278D-02 MO Center= 1.3D-01, -5.8D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.583878 1 C py 17 -0.524362 2 N py 4 0.362602 1 C py 13 -0.343989 2 N py 7 0.313310 1 C px 16 -0.281374 2 N px 3 0.194573 1 C px 12 -0.184585 2 N px Vector 10 Occ=0.000000D+00 E= 1.094600D-01 MO Center= 1.2D-01, -5.8D-02, -9.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.354442 3 H s 9 0.935463 1 C pz 6 -0.741933 1 C s 5 0.402755 1 C pz 7 0.363127 1 C px 18 -0.342168 2 N pz 8 -0.186910 1 C py 16 -0.175139 2 N px 3 0.155365 1 C px Vector 11 Occ=0.000000D+00 E= 3.509793D-01 MO Center= 5.5D-01, -2.9D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.320257 2 N s 6 2.262488 1 C s 7 -1.530944 1 C px 9 1.038484 1 C pz 8 0.830327 1 C py 16 -0.825291 2 N px 18 0.608502 2 N pz 17 0.448020 2 N py 20 -0.447406 3 H s Vector 12 Occ=0.000000D+00 E= 7.011571D-01 MO Center= 5.0D-01, -2.6D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.940794 1 C py 4 0.924896 1 C py 7 -0.504831 1 C px 3 0.496301 1 C px Vector 13 Occ=0.000000D+00 E= 7.479919D-01 MO Center= 7.4D-01, -3.9D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001981 1 C pz 7 0.782501 1 C px 3 -0.761043 1 C px 20 0.686778 3 H s 5 -0.602321 1 C pz 8 -0.411382 1 C py 4 0.403261 1 C py 16 -0.205993 2 N px 2 -0.183464 1 C s Vector 14 Occ=0.000000D+00 E= 8.201350D-01 MO Center= 1.5D-01, -7.2D-02, -4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.957422 1 C s 5 0.854929 1 C pz 20 -0.851899 3 H s 9 -0.691889 1 C pz 3 -0.587014 1 C px 16 -0.533674 2 N px 18 0.475395 2 N pz 19 0.455647 3 H s 15 -0.418054 2 N s 4 0.322253 1 C py Vector 15 Occ=0.000000D+00 E= 8.778984D-01 MO Center= -4.6D-02, 2.8D-02, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.175752 3 H s 20 -0.799530 3 H s 15 0.633411 2 N s 6 -0.576414 1 C s 16 0.460080 2 N px 18 -0.415761 2 N pz 7 0.385683 1 C px 5 -0.294319 1 C pz 17 -0.250410 2 N py 9 0.211276 1 C pz Vector 16 Occ=0.000000D+00 E= 1.107295D+00 MO Center= -3.7D-01, 2.2D-01, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.242831 2 N pz 14 -1.030779 2 N pz 7 -0.410238 1 C px 6 0.342983 1 C s 15 -0.277695 2 N s 9 -0.237866 1 C pz 8 0.218115 1 C py Vector 17 Occ=0.000000D+00 E= 1.114934D+00 MO Center= -4.1D-01, 2.4D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.045367 2 N py 13 -0.915432 2 N py 16 0.560947 2 N px 12 -0.491224 2 N px 8 -0.406513 1 C py 7 -0.218136 1 C px center of mass -------------- x = -0.01217529 y = 0.02968844 z = -0.24027589 moments of inertia (a.u.) ------------------ 22.940396247556 9.464635313866 13.301471688304 9.464635313866 35.227336998038 -7.288757185311 13.301471688304 -7.288757185311 22.568222056712 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.023835 0.093724 0.093724 -0.163614 1 0 1 0 -0.019272 -0.209904 -0.209904 0.400536 1 0 0 1 -0.763426 1.973312 1.973312 -4.710050 2 2 0 0 -9.514699 -9.114790 -9.114790 8.714882 2 1 1 0 0.412628 2.574652 2.574652 -4.736676 2 1 0 1 0.856473 3.733052 3.733052 -6.609630 2 0 2 0 -8.986230 -5.784077 -5.784077 2.581924 2 0 1 1 -0.461279 -2.004127 -2.004127 3.546974 2 0 0 2 -6.694756 -10.348218 -10.348218 14.001679 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.871734 -0.449445 -0.808517 0.056593 -0.029833 0.063022 2 N -0.770469 0.442383 0.441832 -0.013444 0.006986 -0.026877 3 H -0.000734 0.000522 -2.951775 -0.043149 0.022847 -0.036146 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.829241 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 328.1 Time prior to 1st pass: 328.1 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 241056 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606884 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8074868097 -1.16D+02 2.49D-03 1.79D-03 328.5 d= 0,ls=0.0,diis 2 -92.8078921314 -4.05D-04 2.79D-04 2.71D-05 328.5 d= 0,ls=0.0,diis 3 -92.8078945412 -2.41D-06 2.12D-04 3.41D-05 328.5 d= 0,ls=0.0,diis 4 -92.8078970425 -2.50D-06 8.51D-05 1.26D-05 328.6 d= 0,ls=0.0,diis 5 -92.8078984648 -1.42D-06 1.26D-05 7.18D-08 328.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8078984753 -1.05D-08 3.50D-06 5.26D-09 328.7 d= 0,ls=0.0,diis 7 -92.8078984763 -9.88D-10 5.18D-07 3.06D-11 328.7 Total DFT energy = -92.807898476303 One electron energy = -170.119007044628 Coulomb energy = 66.783206937750 Exchange-Corr. energy = -12.451806053777 Nuclear repulsion energy = 22.979707684352 Numeric. integr. density = 14.000000126086 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431123D+01 MO Center= -4.4D-01, 2.5D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984709 2 N s Vector 2 Occ=2.000000D+00 E=-1.019479D+01 MO Center= 5.2D-01, -2.7D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984840 1 C s Vector 3 Occ=2.000000D+00 E=-9.706635D-01 MO Center= -6.8D-02, 5.1D-02, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530775 2 N s 10 -0.190484 2 N s 11 0.191063 2 N s 3 -0.171810 1 C px 2 0.168906 1 C s Vector 4 Occ=2.000000D+00 E=-5.080229D-01 MO Center= 1.1D-01, -5.2D-02, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.490729 2 N s 6 -0.415287 1 C s 5 0.257384 1 C pz 19 -0.232741 3 H s 20 -0.217508 3 H s 9 0.168723 1 C pz 14 0.161660 2 N pz Vector 5 Occ=2.000000D+00 E=-4.160461D-01 MO Center= -2.7D-01, 1.6D-01, -5.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.488154 2 N s 6 -0.376318 1 C s 12 -0.310453 2 N px 16 -0.256139 2 N px 5 -0.206745 1 C pz 13 0.166108 2 N py 20 0.163967 3 H s Vector 6 Occ=2.000000D+00 E=-3.706565D-01 MO Center= -5.0D-02, 4.2D-02, -6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.354069 2 N py 17 0.338322 2 N py 4 0.291338 1 C py 8 0.258184 1 C py 12 0.190203 2 N px 16 0.181744 2 N px 3 0.156504 1 C px Vector 7 Occ=2.000000D+00 E=-3.291166D-01 MO Center= 2.3D-01, -1.1D-01, -5.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489249 1 C s 3 0.334906 1 C px 18 0.316281 2 N pz 14 0.310635 2 N pz 12 -0.189174 2 N px 4 -0.180360 1 C py 7 0.179156 1 C px 16 -0.169481 2 N px Vector 8 Occ=0.000000D+00 E=-1.032434D-01 MO Center= -4.3D-02, 3.3D-02, -6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.634757 3 H s 6 -0.505073 1 C s 18 0.443974 2 N pz 14 0.352221 2 N pz 19 0.248742 3 H s 16 0.202138 2 N px 12 0.169227 2 N px Vector 9 Occ=0.000000D+00 E= 1.508953D-02 MO Center= 1.7D-01, -7.8D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579484 1 C py 17 -0.511761 2 N py 4 0.370396 1 C py 13 -0.340419 2 N py 7 0.311295 1 C px 16 -0.274914 2 N px 3 0.198974 1 C px 12 -0.182871 2 N px Vector 10 Occ=0.000000D+00 E= 6.907190D-02 MO Center= 2.1D-01, -1.0D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.056722 3 H s 9 0.877422 1 C pz 6 -0.513419 1 C s 5 0.434089 1 C pz 18 -0.354604 2 N pz 7 0.274550 1 C px 14 -0.175550 2 N pz Vector 11 Occ=0.000000D+00 E= 3.609916D-01 MO Center= 6.0D-01, -3.1D-01, -4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.280673 2 N s 6 2.265004 1 C s 7 -1.677230 1 C px 16 -0.918586 2 N px 8 0.908143 1 C py 9 0.717206 1 C pz 20 -0.562965 3 H s 17 0.497813 2 N py 18 0.437041 2 N pz 12 -0.167489 2 N px Vector 12 Occ=0.000000D+00 E= 7.029754D-01 MO Center= 5.7D-01, -2.9D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.940270 1 C py 4 0.923528 1 C py 7 -0.505106 1 C px 3 0.496112 1 C px Vector 13 Occ=0.000000D+00 E= 7.438278D-01 MO Center= 6.5D-01, -3.4D-01, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.112482 1 C pz 20 0.917773 3 H s 5 -0.786482 1 C pz 7 0.596634 1 C px 3 -0.570744 1 C px 19 -0.338447 3 H s 8 -0.309420 1 C py 4 0.298761 1 C py 16 -0.156008 2 N px 2 -0.153078 1 C s Vector 14 Occ=0.000000D+00 E= 8.047009D-01 MO Center= 2.9D-01, -1.4D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.872019 1 C s 3 0.818879 1 C px 5 -0.654035 1 C pz 16 0.612887 2 N px 9 0.503097 1 C pz 20 0.483146 3 H s 4 -0.446414 1 C py 15 0.412702 2 N s 18 -0.356642 2 N pz 17 -0.332793 2 N py Vector 15 Occ=0.000000D+00 E= 8.694977D-01 MO Center= 6.3D-02, -3.1D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.186136 3 H s 20 -0.921778 3 H s 15 0.638363 2 N s 7 0.524519 1 C px 18 -0.421813 2 N pz 16 0.400073 2 N px 5 -0.319863 1 C pz 6 -0.309982 1 C s 8 -0.279052 1 C py 9 0.272478 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091331D+00 MO Center= -4.1D-01, 2.4D-01, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.140792 2 N pz 14 -1.015506 2 N pz 6 0.389095 1 C s 9 -0.339398 1 C pz 7 -0.297561 1 C px 16 0.219962 2 N px 2 -0.218216 1 C s 12 -0.191841 2 N px 15 -0.180694 2 N s 8 0.156465 1 C py Vector 17 Occ=0.000000D+00 E= 1.108440D+00 MO Center= -4.4D-01, 2.5D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.043243 2 N py 13 -0.913945 2 N py 16 0.560421 2 N px 12 -0.490964 2 N px 8 -0.407402 1 C py 7 -0.218854 1 C px center of mass -------------- x = 0.01101860 y = 0.02103818 z = -0.27295094 moments of inertia (a.u.) ------------------ 19.443962439424 11.542823146852 10.953950870490 11.542823146852 34.467380682353 -6.015768123978 10.953950870490 -6.015768123978 27.544763023417 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.007934 -0.078782 -0.078782 0.149630 1 0 1 0 -0.002816 -0.143293 -0.143293 0.283770 1 0 0 1 -0.710164 2.220396 2.220396 -5.150955 2 2 0 0 -9.921047 -10.281843 -10.281843 10.642638 2 1 1 0 0.572807 3.170243 3.170243 -5.767678 2 1 0 1 0.806059 3.160997 3.160997 -5.515935 2 0 2 0 -9.181346 -6.158656 -6.158656 3.135966 2 0 1 1 -0.430232 -1.679638 -1.679638 2.929043 2 0 0 2 -6.475825 -9.197641 -9.197641 11.919457 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.988796 -0.508210 -0.673653 0.047935 -0.025131 0.062174 2 N -0.826035 0.476040 0.263215 -0.010514 0.005480 -0.016792 3 H -0.000905 0.000748 -2.951548 -0.037421 0.019650 -0.045382 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.807898 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 329.0 Time prior to 1st pass: 329.0 #quartets = 3.073D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301301 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606904 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7912292186 -1.16D+02 2.72D-03 1.94D-03 329.6 d= 0,ls=0.0,diis 2 -92.7916941427 -4.65D-04 2.48D-04 2.90D-05 329.6 d= 0,ls=0.0,diis 3 -92.7917007446 -6.60D-06 1.28D-04 3.30D-06 329.7 d= 0,ls=0.0,diis 4 -92.7917001618 5.83D-07 8.15D-05 9.24D-06 329.7 d= 0,ls=0.0,diis 5 -92.7917012045 -1.04D-06 1.70D-05 2.68D-07 329.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7917012384 -3.38D-08 4.38D-06 6.96D-09 329.8 d= 0,ls=0.0,diis 7 -92.7917012398 -1.45D-09 7.42D-07 6.42D-11 329.9 Total DFT energy = -92.791701239804 One electron energy = -169.589948436182 Coulomb energy = 66.496741925899 Exchange-Corr. energy = -12.430181725983 Nuclear repulsion energy = 22.731686996462 Numeric. integr. density = 14.000000422908 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431839D+01 MO Center= -4.5D-01, 2.6D-01, 4.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984657 2 N s Vector 2 Occ=2.000000D+00 E=-1.019947D+01 MO Center= 5.8D-01, -3.0D-01, -2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984826 1 C s Vector 3 Occ=2.000000D+00 E=-9.752983D-01 MO Center= -5.5D-02, 4.6D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.539298 2 N s 10 -0.190931 2 N s 11 0.189764 2 N s 3 -0.177582 1 C px 2 0.165409 1 C s 12 0.156794 2 N px Vector 4 Occ=2.000000D+00 E=-4.888542D-01 MO Center= 7.5D-02, -2.9D-02, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497449 2 N s 6 -0.379028 1 C s 5 0.241475 1 C pz 20 -0.235005 3 H s 19 -0.219075 3 H s 14 0.198941 2 N pz 9 0.174620 1 C pz 18 0.163001 2 N pz Vector 5 Occ=2.000000D+00 E=-4.297815D-01 MO Center= -2.7D-01, 1.6D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.505024 2 N s 6 -0.418078 1 C s 12 -0.293465 2 N px 16 -0.228026 2 N px 20 0.185919 3 H s 5 -0.179179 1 C pz 13 0.156570 2 N py 2 -0.153755 1 C s Vector 6 Occ=2.000000D+00 E=-3.717387D-01 MO Center= -5.1D-02, 4.4D-02, -7.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.357904 2 N py 17 0.347459 2 N py 4 0.285224 1 C py 8 0.251524 1 C py 12 0.192528 2 N px 16 0.186909 2 N px 3 0.153433 1 C px Vector 7 Occ=2.000000D+00 E=-3.233492D-01 MO Center= 3.4D-01, -1.7D-01, -8.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573333 1 C s 3 0.343652 1 C px 18 0.253319 2 N pz 12 -0.238416 2 N px 14 0.235631 2 N pz 16 -0.229364 2 N px 4 -0.185004 1 C py 7 0.164920 1 C px Vector 8 Occ=0.000000D+00 E=-1.045009D-01 MO Center= -9.2D-02, 5.8D-02, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.713497 3 H s 18 0.475774 2 N pz 6 -0.420096 1 C s 14 0.373767 2 N pz 19 0.267566 3 H s Vector 9 Occ=0.000000D+00 E= 1.123455D-02 MO Center= 2.1D-01, -1.0D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.573559 1 C py 17 -0.499014 2 N py 4 0.378075 1 C py 13 -0.336750 2 N py 7 0.308536 1 C px 16 -0.268437 2 N px 3 0.203379 1 C px 12 -0.181149 2 N px Vector 10 Occ=0.000000D+00 E= 3.078756D-02 MO Center= 3.0D-01, -1.5D-01, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.815611 1 C pz 20 0.766328 3 H s 5 0.460527 1 C pz 18 -0.381379 2 N pz 6 -0.330303 1 C s 14 -0.215036 2 N pz 7 0.194611 1 C px Vector 11 Occ=0.000000D+00 E= 3.695456D-01 MO Center= 6.2D-01, -3.2D-01, -3.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.227376 2 N s 6 2.199725 1 C s 7 -1.755228 1 C px 16 -0.987903 2 N px 8 0.948972 1 C py 20 -0.553508 3 H s 17 0.534174 2 N py 9 0.425194 1 C pz 18 0.244593 2 N pz 12 -0.193549 2 N px Vector 12 Occ=0.000000D+00 E= 7.050658D-01 MO Center= 6.2D-01, -3.2D-01, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939949 1 C py 4 0.921961 1 C py 7 -0.505630 1 C px 3 0.495954 1 C px Vector 13 Occ=0.000000D+00 E= 7.320802D-01 MO Center= 5.2D-01, -2.7D-01, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.094245 1 C pz 20 1.033351 3 H s 5 -0.815572 1 C pz 19 -0.508444 3 H s 3 -0.438469 1 C px 7 0.420982 1 C px 4 0.226706 1 C py 8 -0.214168 1 C py 16 -0.175806 2 N px Vector 14 Occ=0.000000D+00 E= 7.882585D-01 MO Center= 3.6D-01, -1.8D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.839416 1 C px 6 -0.722495 1 C s 16 0.651836 2 N px 5 -0.616740 1 C pz 9 0.537887 1 C pz 15 0.466941 2 N s 4 -0.458478 1 C py 17 -0.354215 2 N py 18 -0.317799 2 N pz 7 -0.221419 1 C px Vector 15 Occ=0.000000D+00 E= 8.586879D-01 MO Center= 2.8D-01, -1.4D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.105668 3 H s 20 -0.959869 3 H s 7 0.596980 1 C px 15 0.466383 2 N s 18 -0.365269 2 N pz 3 -0.354145 1 C px 8 -0.317626 1 C py 9 0.312329 1 C pz 5 -0.282993 1 C pz 2 -0.234878 1 C s Vector 16 Occ=0.000000D+00 E= 1.084005D+00 MO Center= -3.6D-01, 2.1D-01, 2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.046692 2 N pz 14 0.967768 2 N pz 6 -0.575685 1 C s 2 0.543717 1 C s 9 0.357652 1 C pz 16 -0.221886 2 N px 7 0.188707 1 C px Vector 17 Occ=0.000000D+00 E= 1.102153D+00 MO Center= -4.5D-01, 2.6D-01, 4.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.039995 2 N py 13 -0.912592 2 N py 16 0.559443 2 N px 12 -0.490910 2 N px 8 -0.406822 1 C py 7 -0.218844 1 C px center of mass -------------- x = 0.04656616 y = 0.00501300 z = -0.29543552 moments of inertia (a.u.) ------------------ 16.869390266564 13.215496027472 7.408476764637 13.215496027472 34.126781007468 -4.094401826974 7.408476764637 -4.094401826974 31.567497431029 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.036597 -0.333180 -0.333180 0.629763 1 0 1 0 0.012038 -0.027629 -0.027629 0.067295 1 0 0 1 -0.680713 2.386787 2.386787 -5.454287 2 2 0 0 -10.311003 -11.272703 -11.272703 12.234403 2 1 1 0 0.728959 3.666458 3.666458 -6.603956 2 1 0 1 0.620673 2.254656 2.254656 -3.888640 2 0 2 0 -9.361975 -6.469736 -6.469736 3.577497 2 0 1 1 -0.326082 -1.176099 -1.176099 2.026116 2 0 0 2 -6.249798 -8.303567 -8.303567 10.357337 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.095035 -0.561469 -0.515804 0.036213 -0.018932 0.048768 2 N -0.848510 0.490773 0.084567 -0.012270 0.006633 0.002952 3 H -0.000879 0.000696 -2.951432 -0.023943 0.012299 -0.051720 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.14 | ---------------------------------------- string: finished bead 9 energy= -92.791701 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 330.1 Time prior to 1st pass: 330.1 #quartets = 3.036D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301316 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606884 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7840545245 -1.15D+02 2.85D-03 1.99D-03 330.9 d= 0,ls=0.0,diis 2 -92.7845506413 -4.96D-04 2.53D-04 3.22D-05 330.9 d= 0,ls=0.0,diis 3 -92.7845580268 -7.39D-06 9.13D-05 2.16D-06 331.0 d= 0,ls=0.0,diis 4 -92.7845582146 -1.88D-07 4.35D-05 1.57D-06 331.0 d= 0,ls=0.0,diis 5 -92.7845583674 -1.53D-07 2.17D-05 5.09D-07 331.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7845584241 -5.67D-08 5.69D-06 1.71D-08 331.2 d= 0,ls=0.0,diis 7 -92.7845584269 -2.83D-09 9.48D-07 9.71D-11 331.2 Total DFT energy = -92.784558426931 One electron energy = -169.228645474050 Coulomb energy = 66.304100792181 Exchange-Corr. energy = -12.419205745848 Nuclear repulsion energy = 22.559192000785 Numeric. integr. density = 14.000000701845 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432201D+01 MO Center= -4.4D-01, 2.6D-01, -5.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984625 2 N s Vector 2 Occ=2.000000D+00 E=-1.020325D+01 MO Center= 6.3D-01, -3.2D-01, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984788 1 C s Vector 3 Occ=2.000000D+00 E=-9.780064D-01 MO Center= -3.6D-02, 3.7D-02, -1.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.548348 2 N s 10 -0.191549 2 N s 11 0.188337 2 N s 3 -0.178433 1 C px 2 0.162368 1 C s 12 0.161234 2 N px Vector 4 Occ=2.000000D+00 E=-4.720764D-01 MO Center= 4.8D-02, -1.3D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.416841 2 N s 6 -0.278042 1 C s 20 -0.268462 3 H s 14 0.247058 2 N pz 5 0.242139 1 C pz 18 0.221546 2 N pz 19 -0.220193 3 H s 9 0.184082 1 C pz Vector 5 Occ=2.000000D+00 E=-4.453181D-01 MO Center= -2.6D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.576671 2 N s 6 -0.493637 1 C s 12 -0.275184 2 N px 16 -0.196977 2 N px 2 -0.173036 1 C s 20 0.166246 3 H s Vector 6 Occ=2.000000D+00 E=-3.718670D-01 MO Center= -4.0D-02, 4.0D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.359933 2 N py 17 0.354321 2 N py 4 0.281099 1 C py 8 0.246895 1 C py 12 0.193878 2 N px 16 0.190855 2 N px 3 0.151417 1 C px Vector 7 Occ=2.000000D+00 E=-3.186072D-01 MO Center= 4.4D-01, -2.2D-01, -7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.626956 1 C s 3 0.347612 1 C px 12 -0.270339 2 N px 16 -0.270046 2 N px 4 -0.186884 1 C py 18 0.174825 2 N pz 7 0.156992 1 C px 14 0.153534 2 N pz Vector 8 Occ=0.000000D+00 E=-9.787568D-02 MO Center= -9.4D-02, 5.8D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.817003 3 H s 18 0.466159 2 N pz 14 0.357102 2 N pz 6 -0.331260 1 C s 19 0.286128 3 H s 15 -0.210678 2 N s Vector 9 Occ=0.000000D+00 E= 1.904756D-03 MO Center= 3.5D-01, -1.7D-01, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.758087 1 C pz 5 0.470602 1 C pz 20 0.456388 3 H s 18 -0.439177 2 N pz 14 -0.273617 2 N pz 6 -0.185288 1 C s Vector 10 Occ=0.000000D+00 E= 8.346361D-03 MO Center= 2.6D-01, -1.2D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568021 1 C py 17 -0.489866 2 N py 4 0.384102 1 C py 13 -0.333615 2 N py 7 0.305966 1 C px 16 -0.263869 2 N px 3 0.206898 1 C px 12 -0.179704 2 N px Vector 11 Occ=0.000000D+00 E= 3.750652D-01 MO Center= 6.4D-01, -3.3D-01, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.175485 2 N s 6 2.113044 1 C s 7 -1.776992 1 C px 16 -1.024696 2 N px 8 0.959131 1 C py 17 0.552557 2 N py 20 -0.472155 3 H s 12 -0.210490 2 N px 9 0.152603 1 C pz Vector 12 Occ=0.000000D+00 E= 7.069776D-01 MO Center= 6.7D-01, -3.4D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939974 1 C py 4 0.920377 1 C py 7 -0.506323 1 C px 3 0.495768 1 C px Vector 13 Occ=0.000000D+00 E= 7.210874D-01 MO Center= 4.1D-01, -2.1D-01, -5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.097162 3 H s 9 0.967210 1 C pz 5 -0.734794 1 C pz 19 -0.629792 3 H s 3 -0.443043 1 C px 7 0.360811 1 C px 16 -0.258147 2 N px 4 0.229281 1 C py 15 -0.184625 2 N s 8 -0.182022 1 C py Vector 14 Occ=0.000000D+00 E= 7.644522D-01 MO Center= 4.7D-01, -2.4D-01, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.737287 1 C pz 3 0.713776 1 C px 5 -0.708773 1 C pz 16 0.549539 2 N px 6 -0.501318 1 C s 15 0.396870 2 N s 4 -0.393518 1 C py 19 0.326157 3 H s 17 -0.299275 2 N py 18 -0.255841 2 N pz Vector 15 Occ=0.000000D+00 E= 8.572309D-01 MO Center= 3.8D-01, -1.9D-01, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.959041 3 H s 20 -0.900563 3 H s 3 -0.571573 1 C px 7 0.563748 1 C px 18 -0.363445 2 N pz 15 0.319030 2 N s 4 0.304488 1 C py 9 0.303431 1 C pz 8 -0.299796 1 C py 6 0.275104 1 C s Vector 16 Occ=0.000000D+00 E= 1.084662D+00 MO Center= -2.0D-01, 1.3D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933220 2 N pz 14 -0.868911 2 N pz 2 -0.843379 1 C s 6 0.781108 1 C s 9 -0.337989 1 C pz 20 -0.210135 3 H s 16 0.199991 2 N px 19 0.192807 3 H s Vector 17 Occ=0.000000D+00 E= 1.097769D+00 MO Center= -4.4D-01, 2.6D-01, -5.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.036655 2 N py 13 -0.911873 2 N py 16 0.558393 2 N px 12 -0.491180 2 N px 8 -0.405772 1 C py 7 -0.218573 1 C px center of mass -------------- x = 0.09090484 y = -0.01518000 z = -0.31449441 moments of inertia (a.u.) ------------------ 15.374726683701 14.250607679242 2.986984582475 14.250607679242 34.061997916803 -1.706866974782 2.986984582475 -1.706866974782 34.083124579271 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.045090 -0.636774 -0.636774 1.228458 1 0 1 0 0.015614 0.110504 0.110504 -0.205394 1 0 0 1 -0.679825 2.515751 2.515751 -5.711327 2 2 0 0 -10.601357 -11.952242 -11.952242 13.303127 2 1 1 0 0.849635 3.996474 3.996474 -7.143313 2 1 0 1 0.315421 1.096778 1.096778 -1.878135 2 0 2 0 -9.487409 -6.669560 -6.669560 3.851710 2 0 1 1 -0.157553 -0.537225 -0.537225 0.916898 2 0 0 2 -6.045502 -7.770297 -7.770297 9.495093 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.182438 -0.603541 -0.345979 0.023434 -0.012234 0.030484 2 N -0.837869 0.487873 -0.097740 -0.016544 0.009250 0.026578 3 H -0.001086 0.000741 -2.951273 -0.006890 0.002984 -0.057062 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 10 energy= -92.784558 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 332.1 Time prior to 1st pass: 332.1 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301295 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606763 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7867574773 -1.15D+02 2.88D-03 1.95D-03 332.3 d= 0,ls=0.0,diis 2 -92.7872561463 -4.99D-04 2.64D-04 3.47D-05 332.5 d= 0,ls=0.0,diis 3 -92.7872632532 -7.11D-06 1.45D-04 7.81D-06 332.5 d= 0,ls=0.0,diis 4 -92.7872631212 1.32D-07 8.75D-05 1.04D-05 332.6 d= 0,ls=0.0,diis 5 -92.7872642345 -1.11D-06 2.42D-05 3.90D-07 332.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7872642902 -5.57D-08 5.22D-06 9.32D-09 333.0 d= 0,ls=0.0,diis 7 -92.7872642922 -2.01D-09 1.01D-06 1.09D-10 333.0 Total DFT energy = -92.787264292244 One electron energy = -169.070703827684 Coulomb energy = 66.225547925737 Exchange-Corr. energy = -12.418302617641 Nuclear repulsion energy = 22.476194227343 Numeric. integr. density = 14.000000464874 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432096D+01 MO Center= -4.2D-01, 2.5D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984629 2 N s Vector 2 Occ=2.000000D+00 E=-1.020625D+01 MO Center= 6.6D-01, -3.3D-01, -9.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984744 1 C s Vector 3 Occ=2.000000D+00 E=-9.777157D-01 MO Center= -1.1D-02, 2.6D-02, -2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557637 2 N s 10 -0.192395 2 N s 11 0.186901 2 N s 3 -0.174864 1 C px 12 0.161829 2 N px 2 0.159965 1 C s Vector 4 Occ=2.000000D+00 E=-4.710269D-01 MO Center= -1.0D-01, 7.0D-02, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.306351 3 H s 14 0.295634 2 N pz 18 0.276448 2 N pz 6 0.216984 1 C s 19 -0.215605 3 H s 5 0.200791 1 C pz 15 -0.161297 2 N s 12 0.152971 2 N px Vector 5 Occ=2.000000D+00 E=-4.482866D-01 MO Center= -1.0D-01, 7.5D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.682502 2 N s 6 -0.524164 1 C s 12 -0.209928 2 N px 2 -0.157825 1 C s 10 -0.153205 2 N s Vector 6 Occ=2.000000D+00 E=-3.705502D-01 MO Center= -2.1D-02, 3.2D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.359788 2 N py 17 0.358709 2 N py 4 0.279147 1 C py 8 0.244392 1 C py 12 0.194314 2 N px 16 0.193732 2 N px 3 0.150765 1 C px Vector 7 Occ=2.000000D+00 E=-3.154578D-01 MO Center= 5.0D-01, -2.5D-01, -2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.651763 1 C s 3 0.344018 1 C px 16 -0.290437 2 N px 12 -0.285343 2 N px 4 -0.184632 1 C py 17 0.158293 2 N py 13 0.155247 2 N py 7 0.151895 1 C px Vector 8 Occ=0.000000D+00 E=-8.709000D-02 MO Center= 1.5D-02, -2.3D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.899498 3 H s 18 0.375023 2 N pz 15 -0.309586 2 N s 19 0.296471 3 H s 9 0.285450 1 C pz 14 0.275275 2 N pz 6 -0.247954 1 C s 5 0.222353 1 C pz Vector 9 Occ=0.000000D+00 E=-1.091874D-02 MO Center= 3.1D-01, -1.4D-01, -6.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.674450 1 C pz 18 -0.544353 2 N pz 5 0.433774 1 C pz 14 -0.354928 2 N pz Vector 10 Occ=0.000000D+00 E= 6.675444D-03 MO Center= 2.9D-01, -1.3D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.563238 1 C py 17 -0.485082 2 N py 4 0.387933 1 C py 13 -0.330884 2 N py 7 0.304195 1 C px 16 -0.261987 2 N px 3 0.209517 1 C px 12 -0.178706 2 N px Vector 11 Occ=0.000000D+00 E= 3.772672D-01 MO Center= 6.5D-01, -3.3D-01, -5.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.128667 2 N s 6 2.029242 1 C s 7 -1.751376 1 C px 16 -1.027372 2 N px 8 0.944268 1 C py 17 0.552715 2 N py 20 -0.365000 3 H s 12 -0.214260 2 N px Vector 12 Occ=0.000000D+00 E= 7.086991D-01 MO Center= 7.0D-01, -3.6D-01, -8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.940229 1 C py 4 0.918697 1 C py 7 -0.507809 1 C px 3 0.496182 1 C px Vector 13 Occ=0.000000D+00 E= 7.137407D-01 MO Center= 3.3D-01, -1.7D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.123478 3 H s 9 0.765148 1 C pz 19 -0.718977 3 H s 5 -0.589572 1 C pz 3 -0.523367 1 C px 7 0.409589 1 C px 16 -0.332749 2 N px 4 0.274086 1 C py 8 -0.210079 1 C py 15 -0.204314 2 N s Vector 14 Occ=0.000000D+00 E= 7.453852D-01 MO Center= 6.2D-01, -3.1D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932457 1 C pz 5 -0.828922 1 C pz 3 0.582294 1 C px 16 0.380689 2 N px 4 -0.326565 1 C py 6 -0.316243 1 C s 19 0.263693 3 H s 15 0.253820 2 N s 7 -0.232492 1 C px 17 -0.208165 2 N py Vector 15 Occ=0.000000D+00 E= 8.585733D-01 MO Center= 3.5D-01, -1.8D-01, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.878355 3 H s 19 0.870821 3 H s 3 -0.641402 1 C px 7 0.479883 1 C px 18 -0.400221 2 N pz 4 0.342406 1 C py 6 0.338249 1 C s 5 -0.274926 1 C pz 9 0.266183 1 C pz 14 0.263440 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088951D+00 MO Center= 3.4D-02, 2.2D-03, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.095225 1 C s 6 -0.974546 1 C s 18 -0.800145 2 N pz 14 0.735866 2 N pz 9 0.296192 1 C pz 20 0.242326 3 H s 19 -0.226640 3 H s 16 -0.167547 2 N px Vector 17 Occ=0.000000D+00 E= 1.095739D+00 MO Center= -4.2D-01, 2.5D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032852 2 N py 13 -0.911755 2 N py 16 0.557824 2 N px 12 -0.492422 2 N px 8 -0.403523 1 C py 7 -0.217938 1 C px center of mass -------------- x = 0.13878986 y = -0.03671828 z = -0.33138999 moments of inertia (a.u.) ------------------ 15.114494973073 14.554606020007 -1.866760612505 14.554606020007 34.265969299315 0.902329638018 -1.866760612505 0.902329638018 34.846647512604 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027997 -0.951474 -0.951474 1.874951 1 0 1 0 0.004878 0.250544 0.250544 -0.496210 1 0 0 1 -0.702765 2.618225 2.618225 -5.939215 2 2 0 0 -10.727611 -12.243157 -12.243157 13.758703 2 1 1 0 0.905134 4.125343 4.125343 -7.345552 2 1 0 1 -0.057544 -0.185732 -0.185732 0.313919 2 0 2 0 -9.535872 -6.738767 -6.738767 3.941663 2 0 1 1 0.046599 0.167216 0.167216 -0.287832 2 0 0 2 -5.905442 -7.671395 -7.671395 9.437348 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.244539 -0.631557 -0.169396 0.016723 -0.008838 0.013345 2 N -0.798698 0.470330 -0.281656 -0.025680 0.014576 0.048506 3 H -0.001399 0.000823 -2.951248 0.008957 -0.005739 -0.061850 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.20 | ---------------------------------------- string: finished bead 11 energy= -92.787264 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 333.4 Time prior to 1st pass: 333.4 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301261 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606580 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7975507838 -1.15D+02 2.81D-03 1.84D-03 333.9 d= 0,ls=0.0,diis 2 -92.7980226162 -4.72D-04 2.92D-04 3.73D-05 334.0 d= 0,ls=0.0,diis 3 -92.7980278680 -5.25D-06 2.02D-04 2.63D-05 334.0 d= 0,ls=0.0,diis 4 -92.7980293035 -1.44D-06 1.05D-04 1.40D-05 334.1 d= 0,ls=0.0,diis 5 -92.7980308275 -1.52D-06 2.37D-05 3.35D-07 334.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7980308806 -5.31D-08 4.81D-06 7.27D-09 334.2 d= 0,ls=0.0,diis 7 -92.7980308822 -1.63D-09 9.41D-07 9.54D-11 334.2 Total DFT energy = -92.798030882185 One electron energy = -169.059194994957 Coulomb energy = 66.229405122013 Exchange-Corr. energy = -12.424163300481 Nuclear repulsion energy = 22.455922291240 Numeric. integr. density = 14.000000553077 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431677D+01 MO Center= -3.9D-01, 2.3D-01, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984664 2 N s Vector 2 Occ=2.000000D+00 E=-1.020814D+01 MO Center= 6.8D-01, -3.4D-01, 6.5D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984703 1 C s Vector 3 Occ=2.000000D+00 E=-9.737919D-01 MO Center= 1.5D-02, 1.3D-02, -2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.568191 2 N s 10 -0.193738 2 N s 11 0.185915 2 N s 3 -0.166840 1 C px 2 0.157796 1 C s 12 0.158332 2 N px Vector 4 Occ=2.000000D+00 E=-4.922733D-01 MO Center= -1.4D-01, 9.3D-02, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.341952 1 C s 15 -0.308878 2 N s 14 0.294812 2 N pz 20 -0.271660 3 H s 18 0.261000 2 N pz 19 -0.202383 3 H s 12 0.161381 2 N px Vector 5 Occ=2.000000D+00 E=-4.327072D-01 MO Center= -3.4D-02, 3.9D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603017 2 N s 6 -0.444527 1 C s 12 -0.191919 2 N px 14 0.168108 2 N pz 18 0.157303 2 N pz 5 0.153688 1 C pz 16 -0.152608 2 N px Vector 6 Occ=2.000000D+00 E=-3.677905D-01 MO Center= 3.7D-03, 2.1D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.362531 2 N py 13 0.358838 2 N py 4 0.277670 1 C py 8 0.242342 1 C py 16 0.196528 2 N px 12 0.194526 2 N px 3 0.150528 1 C px Vector 7 Occ=2.000000D+00 E=-3.135146D-01 MO Center= 5.4D-01, -2.7D-01, 5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.662166 1 C s 3 0.328808 1 C px 16 -0.296351 2 N px 12 -0.286793 2 N px 4 -0.175927 1 C py 17 0.161252 2 N py 13 0.155773 2 N py Vector 8 Occ=0.000000D+00 E=-8.104697D-02 MO Center= 2.2D-01, -1.1D-01, -9.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.840196 3 H s 9 0.442002 1 C pz 15 -0.370738 2 N s 5 0.346380 1 C pz 19 0.278386 3 H s 18 0.211249 2 N pz 6 -0.173152 1 C s Vector 9 Occ=0.000000D+00 E=-8.739201D-04 MO Center= 1.7D-01, -7.2D-02, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.639823 2 N pz 9 -0.539221 1 C pz 20 0.414613 3 H s 14 0.408823 2 N pz 5 -0.330054 1 C pz 15 -0.243881 2 N s 16 -0.152430 2 N px Vector 10 Occ=0.000000D+00 E= 5.653919D-03 MO Center= 3.2D-01, -1.5D-01, -7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.559791 1 C py 17 -0.482504 2 N py 4 0.390379 1 C py 13 -0.327501 2 N py 7 0.303464 1 C px 16 -0.261569 2 N px 3 0.211626 1 C px 12 -0.177541 2 N px Vector 11 Occ=0.000000D+00 E= 3.772118D-01 MO Center= 6.4D-01, -3.2D-01, 4.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.079286 2 N s 6 1.956425 1 C s 7 -1.684911 1 C px 16 -0.996724 2 N px 8 0.907376 1 C py 17 0.534820 2 N py 9 -0.370463 1 C pz 18 -0.339011 2 N pz 20 -0.274182 3 H s 12 -0.205479 2 N px Vector 12 Occ=0.000000D+00 E= 7.109496D-01 MO Center= 7.2D-01, -3.7D-01, 1.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.940423 1 C py 4 0.917230 1 C py 7 -0.509816 1 C px 3 0.497245 1 C px Vector 13 Occ=0.000000D+00 E= 7.134899D-01 MO Center= 3.3D-01, -1.6D-01, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.064152 3 H s 19 -0.744082 3 H s 3 -0.617599 1 C px 9 0.569364 1 C pz 7 0.513764 1 C px 5 -0.444453 1 C pz 16 -0.355277 2 N px 4 0.327598 1 C py 8 -0.269279 1 C py 17 0.193954 2 N py Vector 14 Occ=0.000000D+00 E= 7.345810D-01 MO Center= 7.0D-01, -3.6D-01, 4.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.041680 1 C pz 5 -0.914043 1 C pz 3 0.469071 1 C px 4 -0.269137 1 C py 7 -0.266392 1 C px 16 0.213901 2 N px 6 -0.185098 1 C s 8 0.161338 1 C py Vector 15 Occ=0.000000D+00 E= 8.600967D-01 MO Center= 2.8D-01, -1.4D-01, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.909084 3 H s 19 0.850214 3 H s 3 -0.635959 1 C px 18 -0.432211 2 N pz 7 0.385265 1 C px 6 0.346027 1 C s 4 0.340075 1 C py 12 -0.307425 2 N px 5 -0.288034 1 C pz 14 0.268164 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092829D+00 MO Center= 2.6D-01, -1.2D-01, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.283340 1 C s 6 -1.159598 1 C s 18 -0.656793 2 N pz 14 0.589801 2 N pz 20 0.259265 3 H s 9 0.252380 1 C pz 19 -0.244200 3 H s 15 0.158611 2 N s Vector 17 Occ=0.000000D+00 E= 1.094911D+00 MO Center= -3.9D-01, 2.3D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.028342 2 N py 13 -0.912114 2 N py 16 0.557465 2 N px 12 -0.494458 2 N px 8 -0.399611 1 C py 7 -0.216632 1 C px center of mass -------------- x = 0.18799417 y = -0.05939689 z = -0.34293702 moments of inertia (a.u.) ------------------ 16.170870590455 14.132467722814 -6.670607600736 14.132467722814 34.835709008587 3.476966698413 -6.670607600736 3.476966698413 33.874377488445 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000880 -1.270128 -1.270128 2.539377 1 0 1 0 -0.011620 0.395396 0.395396 -0.802413 1 0 0 1 -0.744227 2.675348 2.675348 -6.094924 2 2 0 0 -10.678250 -12.144767 -12.144767 13.611284 2 1 1 0 0.885542 4.051044 4.051044 -7.216545 2 1 0 1 -0.435964 -1.451053 -1.451053 2.466142 2 0 2 0 -9.508089 -6.678913 -6.678913 3.849737 2 0 1 1 0.252150 0.858265 0.858265 -1.464380 2 0 0 2 -5.856141 -8.024124 -8.024124 10.192107 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.280323 -0.645774 0.012671 0.020233 -0.010929 0.002426 2 N -0.734451 0.438763 -0.459947 -0.041342 0.023435 0.062952 3 H -0.001404 0.000891 -2.951319 0.021109 -0.012506 -0.065378 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.14 | ---------------------------------------- | WALL | 0.00 | 0.19 | ---------------------------------------- string: finished bead 12 energy= -92.798031 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 334.7 Time prior to 1st pass: 334.7 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301231 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606418 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8135532327 -1.15D+02 2.64D-03 1.63D-03 334.8 d= 0,ls=0.0,diis 2 -92.8139678707 -4.15D-04 3.31D-04 4.01D-05 334.9 d= 0,ls=0.0,diis 3 -92.8139697584 -1.89D-06 2.48D-04 5.65D-05 334.9 d= 0,ls=0.0,diis 4 -92.8139744469 -4.69D-06 1.08D-04 1.26D-05 334.9 d= 0,ls=0.0,diis 5 -92.8139758844 -1.44D-06 2.26D-05 3.09D-07 335.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8139759340 -4.96D-08 4.24D-06 5.17D-09 335.0 d= 0,ls=0.0,diis 7 -92.8139759352 -1.19D-09 7.93D-07 6.83D-11 335.0 Total DFT energy = -92.813975935194 One electron energy = -169.164051765473 Coulomb energy = 66.296108553029 Exchange-Corr. energy = -12.435245676934 Nuclear repulsion energy = 22.489212954184 Numeric. integr. density = 14.000000676151 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431155D+01 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984707 2 N s Vector 2 Occ=2.000000D+00 E=-1.020807D+01 MO Center= 6.8D-01, -3.4D-01, 1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984669 1 C s Vector 3 Occ=2.000000D+00 E=-9.671895D-01 MO Center= 4.1D-02, 1.0D-03, -2.7D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580103 2 N s 10 -0.195829 2 N s 11 0.186103 2 N s 2 0.155597 1 C s 3 -0.154668 1 C px 12 0.150846 2 N px Vector 4 Occ=2.000000D+00 E=-5.187614D-01 MO Center= -1.3D-01, 8.8D-02, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.351921 1 C s 15 -0.320010 2 N s 14 0.311830 2 N pz 18 0.259016 2 N pz 20 -0.247763 3 H s 19 -0.211859 3 H s 2 0.151935 1 C s Vector 5 Occ=2.000000D+00 E=-4.167324D-01 MO Center= -4.2D-03, 2.6D-02, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.554406 2 N s 6 -0.411832 1 C s 12 -0.209172 2 N px 16 -0.183916 2 N px 14 0.180573 2 N pz 18 0.172235 2 N pz Vector 6 Occ=2.000000D+00 E=-3.643969D-01 MO Center= 2.5D-02, 1.1D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.367495 2 N py 13 0.358703 2 N py 4 0.274772 1 C py 8 0.238413 1 C py 16 0.200397 2 N px 12 0.195603 2 N px Vector 7 Occ=2.000000D+00 E=-3.121337D-01 MO Center= 5.6D-01, -2.7D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.673984 1 C s 3 0.298553 1 C px 16 -0.293792 2 N px 12 -0.278263 2 N px 5 0.209598 1 C pz 17 0.160057 2 N py 4 -0.159012 1 C py 13 0.151294 2 N py Vector 8 Occ=0.000000D+00 E=-7.890468D-02 MO Center= 3.4D-01, -1.7D-01, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.704581 3 H s 9 0.493608 1 C pz 15 -0.394727 2 N s 5 0.382226 1 C pz 19 0.248368 3 H s 3 -0.162284 1 C px 7 -0.161240 1 C px Vector 9 Occ=0.000000D+00 E= 5.253075D-03 MO Center= 3.4D-01, -1.6D-01, -3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558708 1 C py 17 -0.479807 2 N py 4 0.392256 1 C py 13 -0.322396 2 N py 7 0.304668 1 C px 16 -0.261645 2 N px 3 0.213901 1 C px 12 -0.175806 2 N px Vector 10 Occ=0.000000D+00 E= 2.652824D-02 MO Center= 1.1D-01, -4.3D-02, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.751918 3 H s 18 0.671293 2 N pz 15 -0.443052 2 N s 9 -0.438353 1 C pz 14 0.401915 2 N pz 5 -0.239448 1 C pz 16 -0.213290 2 N px Vector 11 Occ=0.000000D+00 E= 3.777902D-01 MO Center= 6.2D-01, -3.1D-01, 1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.027893 2 N s 6 1.906969 1 C s 7 -1.592086 1 C px 16 -0.936767 2 N px 8 0.856845 1 C py 9 -0.626218 1 C pz 18 -0.529504 2 N pz 17 0.501245 2 N py 20 -0.234957 3 H s 12 -0.186672 2 N px Vector 12 Occ=0.000000D+00 E= 7.143968D-01 MO Center= 7.2D-01, -3.6D-01, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939782 1 C py 4 0.915860 1 C py 7 -0.512473 1 C px 3 0.499429 1 C px Vector 13 Occ=0.000000D+00 E= 7.237030D-01 MO Center= 4.0D-01, -2.0D-01, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.855712 3 H s 3 -0.763654 1 C px 19 -0.700022 3 H s 7 0.643313 1 C px 4 0.413210 1 C py 16 -0.358185 2 N px 8 -0.346526 1 C py 9 0.236518 1 C pz 17 0.195727 2 N py 5 -0.177900 1 C pz Vector 14 Occ=0.000000D+00 E= 7.299279D-01 MO Center= 6.9D-01, -3.5D-01, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.132646 1 C pz 5 -1.007050 1 C pz 20 0.373273 3 H s 3 0.250107 1 C px 7 -0.174206 1 C px 4 -0.154612 1 C py Vector 15 Occ=0.000000D+00 E= 8.608948D-01 MO Center= 2.0D-01, -9.6D-02, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.975717 3 H s 19 0.889135 3 H s 3 -0.583436 1 C px 18 -0.430992 2 N pz 12 -0.340598 2 N px 6 0.320066 1 C s 4 0.312929 1 C py 7 0.298039 1 C px 5 -0.288611 1 C pz 14 0.249343 2 N pz Vector 16 Occ=0.000000D+00 E= 1.094048D+00 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.023333 2 N py 13 -0.912321 2 N py 16 0.558030 2 N px 12 -0.497495 2 N px 8 -0.394919 1 C py 7 -0.215353 1 C px Vector 17 Occ=0.000000D+00 E= 1.096877D+00 MO Center= 4.2D-01, -2.0D-01, -2.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.406610 1 C s 6 -1.311650 1 C s 18 -0.513518 2 N pz 14 0.443048 2 N pz 20 0.270324 3 H s 19 -0.262943 3 H s 9 0.224096 1 C pz 15 0.204570 2 N s center of mass -------------- x = 0.23296743 y = -0.07973815 z = -0.34385778 moments of inertia (a.u.) ------------------ 18.521800191394 13.020623435661 -10.964540021432 13.020623435661 35.767366778646 5.770454103781 -10.964540021432 5.770454103781 31.237232762978 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.018164 -1.564228 -1.564228 3.146621 1 0 1 0 -0.024441 0.526315 0.526315 -1.077071 1 0 0 1 -0.802917 2.652117 2.652117 -6.107151 2 2 0 0 -10.472420 -11.662731 -11.662731 12.853043 2 1 1 0 0.797580 3.779189 3.779189 -6.760798 2 1 0 1 -0.763957 -2.582901 -2.582901 4.401845 2 0 2 0 -9.414687 -6.499116 -6.499116 3.583545 2 0 1 1 0.429405 1.472622 1.472622 -2.515838 2 0 0 2 -5.904077 -8.792321 -8.792321 11.680565 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.283822 -0.642900 0.201962 0.030585 -0.016659 0.001031 2 N -0.650698 0.397064 -0.623931 -0.059025 0.033365 0.065085 3 H -0.001426 0.000882 -2.951406 0.028441 -0.016706 -0.066116 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.813976 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 335.2 Time prior to 1st pass: 335.2 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240957 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1284934 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8313577413 -1.15D+02 2.40D-03 1.39D-03 335.6 d= 0,ls=0.0,diis 2 -92.8317016415 -3.44D-04 3.84D-04 4.37D-05 335.6 d= 0,ls=0.0,diis 3 -92.8316978923 3.75D-06 3.02D-04 1.06D-04 335.7 d= 0,ls=0.0,diis 4 -92.8317081378 -1.02D-05 1.03D-04 9.84D-06 335.7 d= 0,ls=0.0,diis 5 -92.8317093339 -1.20D-06 1.91D-05 2.17D-07 335.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8317093684 -3.45D-08 3.58D-06 3.65D-09 335.8 d= 0,ls=0.0,diis 7 -92.8317093693 -8.41D-10 5.93D-07 3.93D-11 335.8 Total DFT energy = -92.831709369270 One electron energy = -169.435600943996 Coulomb energy = 66.447929926630 Exchange-Corr. energy = -12.452159143269 Nuclear repulsion energy = 22.608120791365 Numeric. integr. density = 14.000000249010 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430626D+01 MO Center= -2.9D-01, 1.8D-01, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984728 2 N s Vector 2 Occ=2.000000D+00 E=-1.020524D+01 MO Center= 6.6D-01, -3.3D-01, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984638 1 C s Vector 3 Occ=2.000000D+00 E=-9.602958D-01 MO Center= 6.3D-02, -1.0D-02, -2.9D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.591426 2 N s 10 -0.198652 2 N s 11 0.188131 2 N s 2 0.153758 1 C s Vector 4 Occ=2.000000D+00 E=-5.480979D-01 MO Center= -1.1D-01, 7.8D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331555 1 C s 14 0.330796 2 N pz 15 -0.304752 2 N s 18 0.260065 2 N pz 19 -0.225385 3 H s 20 -0.222029 3 H s 2 0.153718 1 C s Vector 5 Occ=2.000000D+00 E=-4.024611D-01 MO Center= 1.7D-02, 1.6D-02, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.506028 2 N s 6 -0.384228 1 C s 12 -0.234706 2 N px 16 -0.222023 2 N px 14 0.178935 2 N pz 18 0.172151 2 N pz Vector 6 Occ=2.000000D+00 E=-3.618156D-01 MO Center= 4.0D-02, 4.3D-03, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.373794 2 N py 13 0.360298 2 N py 4 0.270293 1 C py 8 0.231341 1 C py 16 0.205112 2 N px 12 0.197707 2 N px Vector 7 Occ=2.000000D+00 E=-3.109939D-01 MO Center= 5.7D-01, -2.8D-01, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695348 1 C s 16 -0.284036 2 N px 5 0.269265 1 C pz 12 -0.261834 2 N px 3 0.254684 1 C px 9 0.161316 1 C pz 17 0.155062 2 N py Vector 8 Occ=0.000000D+00 E=-7.376074D-02 MO Center= 3.6D-01, -1.7D-01, -3.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.605841 3 H s 9 0.477515 1 C pz 15 -0.414203 2 N s 5 0.356890 1 C pz 3 -0.229163 1 C px 7 -0.229890 1 C px 19 0.226538 3 H s 16 0.161683 2 N px Vector 9 Occ=0.000000D+00 E= 6.613513D-03 MO Center= 3.5D-01, -1.6D-01, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561722 1 C py 17 -0.477413 2 N py 4 0.393940 1 C py 13 -0.315761 2 N py 7 0.308235 1 C px 16 -0.261973 2 N px 3 0.216168 1 C px 12 -0.173269 2 N px Vector 10 Occ=0.000000D+00 E= 5.804585D-02 MO Center= 1.1D-01, -4.9D-02, -9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.983178 3 H s 18 0.671904 2 N pz 15 -0.627488 2 N s 9 -0.395556 1 C pz 14 0.371347 2 N pz 16 -0.259461 2 N px 5 -0.194223 1 C pz 17 0.155255 2 N py Vector 11 Occ=0.000000D+00 E= 3.826639D-01 MO Center= 6.0D-01, -2.9D-01, 2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.992525 2 N s 6 1.902338 1 C s 7 -1.492426 1 C px 9 -0.886872 1 C pz 16 -0.855421 2 N px 8 0.801943 1 C py 18 -0.719198 2 N pz 17 0.455612 2 N py 20 -0.262924 3 H s 14 -0.214180 2 N pz Vector 12 Occ=0.000000D+00 E= 7.189976D-01 MO Center= 7.0D-01, -3.5D-01, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.938417 1 C py 4 0.914803 1 C py 7 -0.514940 1 C px 3 0.501983 1 C px Vector 13 Occ=0.000000D+00 E= 7.270573D-01 MO Center= 7.0D-01, -3.5D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.918586 1 C pz 5 0.857048 1 C pz 3 -0.524763 1 C px 7 0.471522 1 C px 4 0.304383 1 C py 8 -0.276348 1 C py 19 -0.169056 3 H s Vector 14 Occ=0.000000D+00 E= 7.474560D-01 MO Center= 4.3D-01, -2.1D-01, -2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.694255 3 H s 3 0.676726 1 C px 9 -0.611199 1 C pz 5 0.593872 1 C pz 19 0.580458 3 H s 7 -0.524251 1 C px 4 -0.359959 1 C py 16 0.344658 2 N px 8 0.275958 1 C py 17 -0.185968 2 N py Vector 15 Occ=0.000000D+00 E= 8.592194D-01 MO Center= 1.2D-01, -5.6D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.055684 3 H s 19 0.980992 3 H s 3 -0.488784 1 C px 18 -0.377238 2 N pz 12 -0.345615 2 N px 6 0.265501 1 C s 4 0.263388 1 C py 5 -0.251615 1 C pz 7 0.223666 1 C px 14 0.223072 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092945D+00 MO Center= -2.9D-01, 1.8D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019806 2 N py 13 -0.912404 2 N py 16 0.559598 2 N px 12 -0.500664 2 N px 8 -0.392252 1 C py 7 -0.215242 1 C px Vector 17 Occ=0.000000D+00 E= 1.103916D+00 MO Center= 5.1D-01, -2.5D-01, 9.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.489493 1 C s 6 -1.394833 1 C s 18 -0.380203 2 N pz 14 0.294016 2 N pz 19 -0.275655 3 H s 20 0.270412 3 H s 15 0.228367 2 N s 9 0.200421 1 C pz center of mass -------------- x = 0.26689759 y = -0.09612803 z = -0.32835815 moments of inertia (a.u.) ------------------ 21.923809066118 11.242398833074 -14.220524364551 11.242398833074 36.883147327229 7.498520058053 -14.220524364551 7.498520058053 27.010017651399 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.022212 -1.791173 -1.791173 3.604558 1 0 1 0 -0.028980 0.634654 0.634654 -1.298288 1 0 0 1 -0.875876 2.510932 2.510932 -5.897740 2 2 0 0 -10.148941 -10.801432 -10.801432 11.453923 2 1 1 0 0.658687 3.313047 3.313047 -5.967408 2 1 0 1 -0.987293 -3.457932 -3.457932 5.928570 2 0 2 0 -9.268953 -6.203119 -6.203119 3.137286 2 0 1 1 0.547402 1.935713 1.935713 -3.324023 2 0 0 2 -6.034822 -9.880699 -9.880699 13.726576 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.245981 -0.619461 0.397942 0.039268 -0.021396 0.007913 2 N -0.552799 0.345355 -0.761960 -0.069242 0.039037 0.054364 3 H -0.001738 0.000996 -2.951669 0.029974 -0.017641 -0.062277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 14 energy= -92.831709 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 336.0 Time prior to 1st pass: 336.0 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1284650 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8474951755 -1.16D+02 2.09D-03 1.11D-03 336.9 d= 0,ls=0.0,diis 2 -92.8477595969 -2.64D-04 3.85D-04 3.90D-05 336.9 d= 0,ls=0.0,diis 3 -92.8477532403 6.36D-06 3.05D-04 1.18D-04 336.9 d= 0,ls=0.0,diis 4 -92.8477651580 -1.19D-05 8.81D-05 6.55D-06 337.0 d= 0,ls=0.0,diis 5 -92.8477659805 -8.23D-07 1.47D-05 1.25D-07 337.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8477660001 -1.95D-08 2.91D-06 2.61D-09 337.1 d= 0,ls=0.0,diis 7 -92.8477660007 -5.78D-10 4.21D-07 2.11D-11 337.1 Total DFT energy = -92.847766000669 One electron energy = -169.951940440436 Coulomb energy = 66.722414028588 Exchange-Corr. energy = -12.475068092679 Nuclear repulsion energy = 22.856828503857 Numeric. integr. density = 13.999999858460 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430143D+01 MO Center= -2.4D-01, 1.5D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984714 2 N s Vector 2 Occ=2.000000D+00 E=-1.019899D+01 MO Center= 6.0D-01, -3.0D-01, 3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984603 1 C s Vector 3 Occ=2.000000D+00 E=-9.560308D-01 MO Center= 7.4D-02, -1.8D-02, -3.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.599387 2 N s 10 -0.201793 2 N s 11 0.191942 2 N s 2 0.153259 1 C s Vector 4 Occ=2.000000D+00 E=-5.768040D-01 MO Center= -9.8D-02, 6.9D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.348775 2 N pz 6 0.296746 1 C s 15 -0.284745 2 N s 18 0.263602 2 N pz 19 -0.237788 3 H s 20 -0.197656 3 H s 2 0.150899 1 C s Vector 5 Occ=2.000000D+00 E=-3.910195D-01 MO Center= 1.6D-02, 1.5D-02, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.450085 2 N s 6 -0.345344 1 C s 12 -0.266699 2 N px 16 -0.264937 2 N px 14 0.165448 2 N pz 18 0.160407 2 N pz 3 -0.158446 1 C px 13 0.150050 2 N py Vector 6 Occ=2.000000D+00 E=-3.616893D-01 MO Center= 4.1D-02, 2.1D-03, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.380065 2 N py 13 0.363531 2 N py 4 0.265464 1 C py 8 0.221220 1 C py 16 0.209538 2 N px 12 0.200423 2 N px Vector 7 Occ=2.000000D+00 E=-3.096997D-01 MO Center= 5.6D-01, -2.7D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.728788 1 C s 5 0.313297 1 C pz 16 -0.262697 2 N px 12 -0.236321 2 N px 3 0.204377 1 C px 9 0.176340 1 C pz Vector 8 Occ=0.000000D+00 E=-6.301001D-02 MO Center= 3.2D-01, -1.5D-01, -2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.563436 3 H s 15 -0.435059 2 N s 9 0.431415 1 C pz 5 0.299044 1 C pz 7 -0.293029 1 C px 3 -0.285856 1 C px 16 0.214666 2 N px 19 0.213424 3 H s 8 0.169408 1 C py 4 0.163044 1 C py Vector 9 Occ=0.000000D+00 E= 1.148878D-02 MO Center= 3.4D-01, -1.6D-01, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.570326 1 C py 17 -0.477806 2 N py 4 0.395117 1 C py 7 0.314434 1 C px 13 -0.308803 2 N py 16 -0.263426 2 N px 3 0.217837 1 C px 12 -0.170251 2 N px Vector 10 Occ=0.000000D+00 E= 8.344744D-02 MO Center= 1.2D-01, -5.9D-02, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.138140 3 H s 15 -0.773874 2 N s 18 0.655912 2 N pz 9 -0.381887 1 C pz 14 0.337087 2 N pz 16 -0.293071 2 N px 5 -0.181489 1 C pz 17 0.173519 2 N py Vector 11 Occ=0.000000D+00 E= 3.930980D-01 MO Center= 5.7D-01, -2.8D-01, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.003043 2 N s 6 1.958219 1 C s 7 -1.387853 1 C px 9 -1.169047 1 C pz 18 -0.898713 2 N pz 16 -0.756766 2 N px 8 0.743872 1 C py 17 0.400861 2 N py 20 -0.335455 3 H s 14 -0.236729 2 N pz Vector 12 Occ=0.000000D+00 E= 7.241401D-01 MO Center= 6.4D-01, -3.2D-01, 3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.936563 1 C py 4 0.914143 1 C py 7 -0.516353 1 C px 3 0.503992 1 C px Vector 13 Occ=0.000000D+00 E= 7.261474D-01 MO Center= 6.3D-01, -3.2D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.875919 1 C pz 5 0.869465 1 C pz 7 0.509684 1 C px 3 -0.505646 1 C px 8 -0.296954 1 C py 4 0.294610 1 C py 19 -0.169266 3 H s 18 0.152612 2 N pz Vector 14 Occ=0.000000D+00 E= 7.804549D-01 MO Center= 4.7D-01, -2.3D-01, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.784151 1 C px 5 0.644055 1 C pz 7 -0.503512 1 C px 9 -0.452621 1 C pz 4 -0.420595 1 C py 16 0.417624 2 N px 6 -0.380712 1 C s 18 0.360862 2 N pz 19 0.333135 3 H s 20 -0.282081 3 H s Vector 15 Occ=0.000000D+00 E= 8.532374D-01 MO Center= 2.6D-02, -9.5D-03, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.126929 3 H s 19 1.115424 3 H s 12 -0.317514 2 N px 3 -0.302588 1 C px 18 -0.247686 2 N pz 2 0.233002 1 C s 14 0.221525 2 N pz 9 -0.215003 1 C pz 13 0.179086 2 N py 4 0.164901 1 C py Vector 16 Occ=0.000000D+00 E= 1.092070D+00 MO Center= -2.4D-01, 1.5D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020306 2 N py 13 -0.912493 2 N py 16 0.562516 2 N px 12 -0.503077 2 N px 8 -0.395423 1 C py 7 -0.218006 1 C px Vector 17 Occ=0.000000D+00 E= 1.111271D+00 MO Center= -9.4D-02, 7.7D-02, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.044011 1 C s 16 -0.925967 2 N px 12 0.660582 2 N px 17 0.503218 2 N py 18 -0.400240 2 N pz 13 -0.360336 2 N py 6 -0.346113 1 C s 9 -0.300414 1 C pz 14 0.211857 2 N pz 15 -0.163199 2 N s center of mass -------------- x = 0.26889013 y = -0.09989409 z = -0.29179585 moments of inertia (a.u.) ------------------ 25.924653431435 8.896972682098 -15.862538152910 8.896972682098 37.833027360182 8.359944807481 -15.862538152910 8.359944807481 21.414199471592 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016896 -1.807214 -1.807214 3.631324 1 0 1 0 -0.026722 0.661201 0.661201 -1.349124 1 0 0 1 -0.955971 2.223938 2.223938 -5.403847 2 2 0 0 -9.767290 -9.537040 -9.537040 9.306790 2 1 1 0 0.498108 2.654576 2.654576 -4.811045 2 1 0 1 -1.080776 -3.977167 -3.977167 6.873557 2 0 2 0 -9.095040 -5.803067 -5.803067 2.511095 2 0 1 1 0.592069 2.189642 2.189642 -3.787215 2 0 0 2 -6.220023 -11.138530 -11.138530 16.057037 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.142082 -0.565120 0.597239 0.037484 -0.020403 0.014449 2 N -0.459918 0.291530 -0.862216 -0.064487 0.036278 0.039820 3 H -0.001740 0.000884 -2.951772 0.027004 -0.015876 -0.054269 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.847766 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 337.3 Time prior to 1st pass: 337.3 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240856 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1070327 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8598689524 -1.16D+02 1.77D-03 8.40D-04 337.7 d= 0,ls=0.0,diis 2 -92.8600611816 -1.92D-04 3.48D-04 2.99D-05 337.7 d= 0,ls=0.0,diis 3 -92.8600555106 5.67D-06 2.72D-04 9.65D-05 337.8 d= 0,ls=0.0,diis 4 -92.8600653764 -9.87D-06 7.25D-05 4.14D-06 337.8 d= 0,ls=0.0,diis 5 -92.8600659043 -5.28D-07 1.10D-05 6.93D-08 337.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8600659149 -1.06D-08 2.34D-06 1.82D-09 337.9 d= 0,ls=0.0,diis 7 -92.8600659152 -3.85D-10 3.06D-07 1.18D-11 337.9 Total DFT energy = -92.860065915247 One electron energy = -170.487268807758 Coulomb energy = 67.003606991156 Exchange-Corr. energy = -12.496361970985 Nuclear repulsion energy = 23.119957872341 Numeric. integr. density = 13.999998923971 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429800D+01 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984675 2 N s Vector 2 Occ=2.000000D+00 E=-1.019197D+01 MO Center= 5.2D-01, -2.5D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.527639D-01 MO Center= 6.9D-02, -1.7D-02, -2.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603850 2 N s 10 -0.204692 2 N s 11 0.196420 2 N s 2 0.153721 1 C s Vector 4 Occ=2.000000D+00 E=-6.015744D-01 MO Center= -8.8D-02, 6.2D-02, -7.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.362912 2 N pz 15 -0.269784 2 N s 18 0.268406 2 N pz 6 0.262050 1 C s 19 -0.246437 3 H s 20 -0.177374 3 H s Vector 5 Occ=2.000000D+00 E=-3.825176D-01 MO Center= -5.3D-04, 2.3D-02, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.384714 2 N s 16 -0.305819 2 N px 12 -0.298893 2 N px 6 -0.294548 1 C s 3 -0.181223 1 C px 17 0.172063 2 N py 13 0.168272 2 N py 7 -0.150531 1 C px Vector 6 Occ=2.000000D+00 E=-3.627673D-01 MO Center= 3.0D-02, 6.3D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.385251 2 N py 13 0.366903 2 N py 4 0.260865 1 C py 16 0.213801 2 N px 8 0.210683 1 C py 12 0.203619 2 N px Vector 7 Occ=2.000000D+00 E=-3.082231D-01 MO Center= 5.2D-01, -2.5D-01, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.763057 1 C s 5 0.340234 1 C pz 16 -0.229764 2 N px 12 -0.203238 2 N px 15 -0.184986 2 N s 9 0.181395 1 C pz 3 0.154406 1 C px Vector 8 Occ=0.000000D+00 E=-4.810234D-02 MO Center= 2.5D-01, -1.2D-01, -2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556571 3 H s 15 -0.451983 2 N s 9 0.373266 1 C pz 7 -0.348556 1 C px 3 -0.327252 1 C px 16 0.261675 2 N px 5 0.226633 1 C pz 19 0.203195 3 H s 8 0.199683 1 C py 4 0.185407 1 C py Vector 9 Occ=0.000000D+00 E= 1.741826D-02 MO Center= 3.1D-01, -1.4D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579889 1 C py 17 -0.478984 2 N py 4 0.395603 1 C py 7 0.321819 1 C px 13 -0.302341 2 N py 16 -0.265821 2 N px 3 0.219546 1 C px 12 -0.167789 2 N px Vector 10 Occ=0.000000D+00 E= 9.849987D-02 MO Center= 1.2D-01, -5.9D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.232648 3 H s 15 -0.869118 2 N s 18 0.630466 2 N pz 9 -0.359651 1 C pz 16 -0.312790 2 N px 14 0.305572 2 N pz 17 0.184138 2 N py 5 -0.182576 1 C pz 7 0.173358 1 C px 12 -0.152593 2 N px Vector 11 Occ=0.000000D+00 E= 4.029852D-01 MO Center= 5.2D-01, -2.5D-01, 4.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.030631 1 C s 15 -2.034380 2 N s 9 -1.452092 1 C pz 7 -1.239352 1 C px 18 -1.051428 2 N pz 8 0.663500 1 C py 16 -0.640001 2 N px 20 -0.406755 3 H s 17 0.337585 2 N py 14 -0.242228 2 N pz Vector 12 Occ=0.000000D+00 E= 7.240494D-01 MO Center= 5.3D-01, -2.6D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.850598 1 C pz 9 -0.761958 1 C pz 7 0.559841 1 C px 3 -0.512178 1 C px 8 -0.323439 1 C py 4 0.298472 1 C py 19 -0.261977 3 H s 18 0.208777 2 N pz Vector 13 Occ=0.000000D+00 E= 7.289909D-01 MO Center= 5.5D-01, -2.7D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933740 1 C py 4 0.913012 1 C py 7 -0.518192 1 C px 3 0.506689 1 C px Vector 14 Occ=0.000000D+00 E= 7.944156D-01 MO Center= 4.4D-01, -2.2D-01, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.807021 1 C px 5 0.602730 1 C pz 6 -0.509768 1 C s 7 -0.503854 1 C px 18 0.488084 2 N pz 20 0.482550 3 H s 4 -0.437783 1 C py 16 0.410106 2 N px 19 -0.368168 3 H s 8 0.277584 1 C py Vector 15 Occ=0.000000D+00 E= 8.624851D-01 MO Center= 2.3D-02, -3.4D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.091835 3 H s 20 -0.945719 3 H s 9 -0.412519 1 C pz 5 0.361004 1 C pz 6 -0.355126 1 C s 2 0.300394 1 C s 14 0.282022 2 N pz 12 -0.251920 2 N px 16 0.221758 2 N px 15 0.178251 2 N s Vector 16 Occ=0.000000D+00 E= 1.091226D+00 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021919 2 N py 13 -0.911786 2 N py 16 0.567129 2 N px 12 -0.506009 2 N px 8 -0.400988 1 C py 7 -0.222534 1 C px Vector 17 Occ=0.000000D+00 E= 1.103869D+00 MO Center= -2.7D-01, 1.7D-01, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.064355 2 N px 12 -0.828414 2 N px 2 -0.607371 1 C s 17 -0.585967 2 N py 9 0.461511 1 C pz 13 0.457298 2 N py 18 0.281645 2 N pz 15 0.253288 2 N s 20 0.193947 3 H s 19 -0.181884 3 H s center of mass -------------- x = 0.23618603 y = -0.08573140 z = -0.24003421 moments of inertia (a.u.) ------------------ 30.152941766568 6.397914906068 -15.757261846224 6.397914906068 38.744748287174 8.297275691270 -15.757261846224 8.297275691270 15.415376307071 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014465 -1.587512 -1.587512 3.189489 1 0 1 0 -0.025254 0.566242 0.566242 -1.157737 1 0 0 1 -1.029348 1.837659 1.837659 -4.704666 2 2 0 0 -9.395631 -8.075295 -8.075295 6.754959 2 1 1 0 0.341283 1.906782 1.906782 -3.472280 2 1 0 1 -1.048278 -4.081674 -4.081674 7.115070 2 0 2 0 -8.931460 -5.368262 -5.368262 1.805063 2 0 1 1 0.569641 2.220713 2.220713 -3.871786 2 0 0 2 -6.438197 -12.453939 -12.453939 18.469681 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.977541 -0.479931 0.789502 0.030619 -0.016685 0.018361 2 N -0.381993 0.245840 -0.927135 -0.052730 0.029712 0.026793 3 H -0.001805 0.000969 -2.951737 0.022112 -0.013027 -0.045155 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.860066 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 338.1 Time prior to 1st pass: 338.1 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301016 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1284194 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8689983501 -1.16D+02 1.37D-03 5.30D-04 338.5 d= 0,ls=0.0,diis 2 -92.8691148239 -1.16D-04 2.81D-04 1.88D-05 338.5 d= 0,ls=0.0,diis 3 -92.8691110821 3.74D-06 2.17D-04 6.17D-05 338.6 d= 0,ls=0.0,diis 4 -92.8691174208 -6.34D-06 5.47D-05 2.20D-06 338.6 d= 0,ls=0.0,diis 5 -92.8691177043 -2.84D-07 7.59D-06 3.25D-08 338.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8691177092 -4.87D-09 1.71D-06 1.05D-09 338.7 d= 0,ls=0.0,diis 7 -92.8691177094 -2.11D-10 2.06D-07 5.51D-12 338.8 Total DFT energy = -92.869117709395 One electron energy = -170.946913415057 Coulomb energy = 67.243995993584 Exchange-Corr. energy = -12.513533691816 Nuclear repulsion energy = 23.347333403894 Numeric. integr. density = 13.999999511982 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429587D+01 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018549D+01 MO Center= 4.1D-01, -2.0D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.496479D-01 MO Center= 5.9D-02, -1.4D-02, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606333 2 N s 10 -0.207177 2 N s 11 0.200738 2 N s 5 -0.163879 1 C pz 2 0.154596 1 C s Vector 4 Occ=2.000000D+00 E=-6.220458D-01 MO Center= -7.5D-02, 5.4D-02, -8.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.372737 2 N pz 18 0.274267 2 N pz 15 -0.259820 2 N s 19 -0.251800 3 H s 6 0.230894 1 C s 20 -0.161033 3 H s Vector 5 Occ=2.000000D+00 E=-3.761045D-01 MO Center= -1.3D-02, 2.8D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.340600 2 N px 12 0.327328 2 N px 15 -0.309365 2 N s 6 0.235094 1 C s 3 0.203476 1 C px 17 -0.192500 2 N py 13 -0.185085 2 N py 7 0.164326 1 C px Vector 6 Occ=2.000000D+00 E=-3.641359D-01 MO Center= 1.9D-02, 1.0D-02, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.389225 2 N py 13 0.369743 2 N py 4 0.256671 1 C py 16 0.218009 2 N px 12 0.207096 2 N px 8 0.200987 1 C py Vector 7 Occ=2.000000D+00 E=-3.066342D-01 MO Center= 4.4D-01, -2.1D-01, 7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.792951 1 C s 5 0.352880 1 C pz 15 -0.243545 2 N s 16 -0.187044 2 N px 9 0.181094 1 C pz 12 -0.163821 2 N px 1 -0.151885 1 C s Vector 8 Occ=0.000000D+00 E=-2.980173D-02 MO Center= 1.8D-01, -8.2D-02, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567466 3 H s 15 -0.462421 2 N s 7 -0.398486 1 C px 3 -0.352760 1 C px 9 0.308677 1 C pz 16 0.305842 2 N px 8 0.227851 1 C py 4 0.199838 1 C py 12 0.199765 2 N px 19 0.191066 3 H s Vector 9 Occ=0.000000D+00 E= 2.310758D-02 MO Center= 2.5D-01, -1.2D-01, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588254 1 C py 17 -0.479919 2 N py 4 0.395507 1 C py 7 0.329487 1 C px 13 -0.296565 2 N py 16 -0.268808 2 N px 3 0.221527 1 C px 12 -0.166109 2 N px Vector 10 Occ=0.000000D+00 E= 1.038806D-01 MO Center= 1.0D-01, -5.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.282805 3 H s 15 -0.920166 2 N s 18 0.605040 2 N pz 16 -0.315549 2 N px 9 -0.310943 1 C pz 14 0.277682 2 N pz 7 0.233833 1 C px 5 -0.187298 1 C pz 17 0.185866 2 N py 12 -0.158412 2 N px Vector 11 Occ=0.000000D+00 E= 4.097525D-01 MO Center= 4.3D-01, -2.1D-01, 5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.099773 1 C s 15 -2.073268 2 N s 9 -1.709092 1 C pz 18 -1.174256 2 N pz 7 -1.034510 1 C px 8 0.553666 1 C py 16 -0.510455 2 N px 20 -0.459816 3 H s 17 0.268203 2 N py 14 -0.235370 2 N pz Vector 12 Occ=0.000000D+00 E= 7.173486D-01 MO Center= 4.0D-01, -2.0D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851974 1 C pz 9 -0.601776 1 C pz 7 0.513379 1 C px 19 -0.471738 3 H s 3 -0.433309 1 C px 20 0.407597 3 H s 18 0.311721 2 N pz 8 -0.296622 1 C py 4 0.255547 1 C py 2 -0.171603 1 C s Vector 13 Occ=0.000000D+00 E= 7.332954D-01 MO Center= 4.4D-01, -2.1D-01, 5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930045 1 C py 4 0.911204 1 C py 7 -0.520926 1 C px 3 0.510373 1 C px Vector 14 Occ=0.000000D+00 E= 7.709077D-01 MO Center= 3.2D-01, -1.6D-01, -1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.783581 1 C px 20 0.704762 3 H s 7 -0.617884 1 C px 19 -0.604372 3 H s 4 -0.433704 1 C py 18 0.386312 2 N pz 6 -0.370644 1 C s 8 0.348234 1 C py 5 0.343952 1 C pz 16 0.300779 2 N px Vector 15 Occ=0.000000D+00 E= 9.050415D-01 MO Center= 1.4D-01, -6.1D-02, -2.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.864780 3 H s 6 0.790068 1 C s 5 -0.627418 1 C pz 20 0.601719 3 H s 2 -0.432992 1 C s 9 0.363580 1 C pz 18 -0.363009 2 N pz 16 -0.342267 2 N px 3 -0.320397 1 C px 14 -0.312685 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090369D+00 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.023092 2 N py 13 -0.910214 2 N py 16 0.573043 2 N px 12 -0.509819 2 N px 8 -0.406750 1 C py 7 -0.227824 1 C px Vector 17 Occ=0.000000D+00 E= 1.097799D+00 MO Center= -2.2D-01, 1.4D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.030014 2 N px 12 -0.850373 2 N px 17 -0.574031 2 N py 2 -0.531975 1 C s 13 0.474700 2 N py 9 0.433755 1 C pz 15 0.203018 2 N s 18 0.191594 2 N pz 5 -0.179400 1 C pz 7 -0.157470 1 C px center of mass -------------- x = 0.19139307 y = -0.06559612 z = -0.18357045 moments of inertia (a.u.) ------------------ 34.151973259233 4.069429168521 -14.059330909380 4.069429168521 39.628055350750 7.392453090738 -14.059330909380 7.392453090738 9.811782629554 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012307 -1.286007 -1.286007 2.584321 1 0 1 0 -0.023374 0.431175 0.431175 -0.885725 1 0 0 1 -1.092878 1.424622 1.424622 -3.942122 2 2 0 0 -9.076885 -6.696718 -6.696718 4.316551 2 1 1 0 0.206268 1.205224 1.205224 -2.204180 2 1 0 1 -0.907754 -3.732699 -3.732699 6.557643 2 0 2 0 -8.794326 -4.968151 -4.968151 1.141977 2 0 1 1 0.490741 2.012740 2.012740 -3.534738 2 0 0 2 -6.643104 -13.705809 -13.705809 20.768514 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.783076 -0.379748 0.960685 0.022487 -0.012298 0.019721 2 N -0.301734 0.198827 -0.964904 -0.039155 0.022198 0.017700 3 H -0.001999 0.000978 -2.951903 0.016668 -0.009900 -0.037422 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 17 energy= -92.869118 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 338.9 Time prior to 1st pass: 338.9 #quartets = 3.070D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240870 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1070388 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8764417162 -1.16D+02 9.59D-04 2.72D-04 341.1 d= 0,ls=0.0,diis 2 -92.8764990586 -5.73D-05 1.89D-04 8.55D-06 341.1 d= 0,ls=0.0,diis 3 -92.8764976252 1.43D-06 1.44D-04 2.58D-05 341.2 d= 0,ls=0.0,diis 4 -92.8765002542 -2.63D-06 3.73D-05 1.01D-06 341.2 d= 0,ls=0.0,diis 5 -92.8765003833 -1.29D-07 4.54D-06 1.18D-08 341.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8765003850 -1.71D-09 1.09D-06 4.74D-10 341.3 d= 0,ls=0.0,diis 7 -92.8765003851 -8.85D-11 1.16D-07 1.83D-12 341.3 Total DFT energy = -92.876500385061 One electron energy = -171.415917260566 Coulomb energy = 67.486072747678 Exchange-Corr. energy = -12.531106849320 Nuclear repulsion energy = 23.584450977147 Numeric. integr. density = 14.000000351006 Total iterative time = 2.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429417D+01 MO Center= -9.1D-02, 6.7D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.017969D+01 MO Center= 3.3D-01, -1.5D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984591 1 C s Vector 3 Occ=2.000000D+00 E=-9.475223D-01 MO Center= 6.7D-02, -1.9D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608775 2 N s 10 -0.209521 2 N s 11 0.204757 2 N s 5 -0.177605 1 C pz 2 0.155217 1 C s Vector 4 Occ=2.000000D+00 E=-6.414890D-01 MO Center= -4.2D-02, 3.5D-02, -8.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.379829 2 N pz 18 0.280367 2 N pz 19 -0.256166 3 H s 15 -0.250008 2 N s 6 0.202118 1 C s Vector 5 Occ=2.000000D+00 E=-3.714839D-01 MO Center= 7.2D-03, 1.6D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.367854 2 N px 12 0.350088 2 N px 3 0.224032 1 C px 15 -0.215232 2 N s 17 -0.211343 2 N py 13 -0.201189 2 N py 7 0.173510 1 C px 6 0.161083 1 C s Vector 6 Occ=2.000000D+00 E=-3.660043D-01 MO Center= 3.4D-02, 7.6D-04, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.391604 2 N py 13 0.371356 2 N py 4 0.252311 1 C py 16 0.223564 2 N px 12 0.212005 2 N px 8 0.191514 1 C py Vector 7 Occ=2.000000D+00 E=-3.049871D-01 MO Center= 3.6D-01, -1.7D-01, 8.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.819191 1 C s 5 0.354308 1 C pz 15 -0.295206 2 N s 9 0.177645 1 C pz 1 -0.160659 1 C s Vector 8 Occ=0.000000D+00 E=-5.532970D-03 MO Center= 1.4D-01, -6.0D-02, -9.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.564136 3 H s 7 -0.452654 1 C px 15 -0.448933 2 N s 3 -0.365214 1 C px 16 0.362057 2 N px 8 0.262074 1 C py 9 0.243256 1 C pz 12 0.225458 2 N px 4 0.209690 1 C py 17 -0.203962 2 N py Vector 9 Occ=0.000000D+00 E= 2.843809D-02 MO Center= 2.2D-01, -9.5D-02, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594593 1 C py 17 -0.479908 2 N py 4 0.394238 1 C py 7 0.339449 1 C px 13 -0.290653 2 N py 16 -0.273976 2 N px 3 0.225068 1 C px 12 -0.165932 2 N px Vector 10 Occ=0.000000D+00 E= 1.017475D-01 MO Center= 7.5D-02, -3.8D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.327927 3 H s 15 -0.959472 2 N s 18 0.596939 2 N pz 16 -0.280317 2 N px 7 0.267753 1 C px 14 0.253429 2 N pz 9 -0.224580 1 C pz 5 -0.188626 1 C pz 17 0.169005 2 N py 8 -0.156235 1 C py Vector 11 Occ=0.000000D+00 E= 4.137351D-01 MO Center= 3.5D-01, -1.7D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.170281 1 C s 15 -2.117158 2 N s 9 -1.926397 1 C pz 18 -1.274054 2 N pz 7 -0.779408 1 C px 20 -0.503355 3 H s 8 0.415996 1 C py 16 -0.377125 2 N px 14 -0.220066 2 N pz 17 0.196143 2 N py Vector 12 Occ=0.000000D+00 E= 6.977398D-01 MO Center= 2.6D-01, -1.3D-01, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.829938 1 C pz 20 0.768828 3 H s 19 -0.757295 3 H s 18 0.422334 2 N pz 9 -0.397615 1 C pz 2 -0.270846 1 C s 7 0.250642 1 C px 6 -0.242063 1 C s 3 -0.174288 1 C px 16 0.164161 2 N px Vector 13 Occ=0.000000D+00 E= 7.369658D-01 MO Center= 3.4D-01, -1.6D-01, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.923843 1 C py 4 0.907062 1 C py 7 -0.527414 1 C px 3 0.517834 1 C px Vector 14 Occ=0.000000D+00 E= 7.490534D-01 MO Center= 2.9D-01, -1.4D-01, 3.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.868033 1 C px 7 -0.819809 1 C px 4 -0.495295 1 C py 8 0.472158 1 C py 20 0.472325 3 H s 19 -0.390166 3 H s 9 0.275139 1 C pz 18 0.188870 2 N pz 6 -0.186965 1 C s 16 0.173715 2 N px Vector 15 Occ=0.000000D+00 E= 9.518098D-01 MO Center= 2.1D-01, -9.6D-02, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.115188 1 C s 5 -0.725546 1 C pz 19 -0.700997 3 H s 2 -0.668637 1 C s 18 -0.446967 2 N pz 20 0.377128 3 H s 15 -0.342756 2 N s 16 -0.327245 2 N px 14 -0.309104 2 N pz 9 0.278689 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089454D+00 MO Center= -9.0D-02, 6.7D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021891 2 N py 13 -0.906270 2 N py 16 0.583389 2 N px 12 -0.517381 2 N px 8 -0.411987 1 C py 7 -0.235200 1 C px Vector 17 Occ=0.000000D+00 E= 1.093109D+00 MO Center= -1.5D-01, 1.0D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.009613 2 N px 12 -0.868652 2 N px 17 -0.575181 2 N py 13 0.495222 2 N py 2 -0.434576 1 C s 9 0.344133 1 C pz 7 -0.279062 1 C px 5 -0.174712 1 C pz 8 0.164488 1 C py center of mass -------------- x = 0.18458501 y = -0.06344469 z = -0.14471176 moments of inertia (a.u.) ------------------ 37.342051966985 2.137857833677 -11.125532682411 2.137857833677 40.246623532987 5.807107729918 -11.125532682411 5.807107729918 5.170933686776 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.012004 -1.252071 -1.252071 2.492137 1 0 1 0 -0.010342 0.423124 0.423124 -0.856591 1 0 0 1 -1.143741 1.136759 1.136759 -3.417259 2 2 0 0 -8.827623 -5.653304 -5.653304 2.478986 2 1 1 0 0.105526 0.666292 0.666292 -1.227058 2 1 0 1 -0.684771 -2.944780 -2.944780 5.204789 2 0 2 0 -8.678983 -4.649956 -4.649956 0.620929 2 0 1 1 0.368114 1.574408 1.574408 -2.780702 2 0 0 2 -6.785813 -14.747127 -14.747127 22.708441 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.615568 -0.291013 1.084225 0.013925 -0.007689 0.017329 2 N -0.171314 0.126939 -0.995819 -0.024054 0.013871 0.009195 3 H -0.002074 0.000914 -2.951879 0.010129 -0.006182 -0.026524 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 18 energy= -92.876500 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 341.5 Time prior to 1st pass: 341.5 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240820 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1284194 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816425247 -1.17D+02 5.68D-04 1.02D-04 341.8 d= 0,ls=0.0,diis 2 -92.8816630770 -2.06D-05 6.49D-05 1.39D-06 341.9 d= 0,ls=0.0,diis 3 -92.8816633429 -2.66D-07 3.36D-05 2.16D-07 341.9 d= 0,ls=0.0,diis 4 -92.8816633449 -2.00D-09 1.51D-05 3.33D-07 341.9 d= 0,ls=0.0,diis 5 -92.8816633812 -3.63D-08 1.43D-06 1.52D-09 342.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816633814 -2.10D-10 3.75D-07 8.42D-11 342.0 d= 0,ls=0.0,diis 7 -92.8816633814 -1.20D-11 6.35D-08 7.73D-13 342.0 Total DFT energy = -92.881663381420 One electron energy = -172.094457598881 Coulomb energy = 67.831417949966 Exchange-Corr. energy = -12.556102794293 Nuclear repulsion energy = 23.937479061788 Numeric. integr. density = 14.000001100878 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429185D+01 MO Center= 1.7D-02, 8.1D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017325D+01 MO Center= 2.6D-01, -1.2D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984629 1 C s Vector 3 Occ=2.000000D+00 E=-9.497971D-01 MO Center= 1.0D-01, -3.9D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611628 2 N s 10 -0.211699 2 N s 11 0.207930 2 N s 5 -0.188063 1 C pz 2 0.155875 1 C s Vector 4 Occ=2.000000D+00 E=-6.597418D-01 MO Center= 2.0D-02, 7.5D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.385964 2 N pz 18 0.283916 2 N pz 19 -0.260953 3 H s 15 -0.241327 2 N s 6 0.177063 1 C s Vector 5 Occ=2.000000D+00 E=-3.708920D-01 MO Center= 7.4D-02, -2.0D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.380014 2 N px 12 0.360882 2 N px 3 0.237324 1 C px 17 -0.233744 2 N py 13 -0.221993 2 N py 7 0.174918 1 C px Vector 6 Occ=2.000000D+00 E=-3.699164D-01 MO Center= 8.9D-02, -3.0D-02, -2.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.387107 2 N py 13 0.367533 2 N py 4 0.245967 1 C py 16 0.236865 2 N px 12 0.224887 2 N px 8 0.180057 1 C py 3 0.150503 1 C px Vector 7 Occ=2.000000D+00 E=-3.022216D-01 MO Center= 3.0D-01, -1.4D-01, 8.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840411 1 C s 5 0.351614 1 C pz 15 -0.332242 2 N s 9 0.173613 1 C pz 1 -0.166940 1 C s Vector 8 Occ=0.000000D+00 E= 2.547779D-02 MO Center= 1.6D-01, -6.5D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.532028 1 C px 16 -0.441832 2 N px 20 -0.428288 3 H s 3 0.372268 1 C px 8 -0.328676 1 C py 15 0.324933 2 N s 17 0.267911 2 N py 12 -0.260406 2 N px 4 -0.228495 1 C py 9 -0.169151 1 C pz Vector 9 Occ=0.000000D+00 E= 3.512697D-02 MO Center= 2.0D-01, -8.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594708 1 C py 17 -0.476682 2 N py 4 0.386892 1 C py 7 0.363892 1 C px 16 -0.291673 2 N px 13 -0.282045 2 N py 3 0.236733 1 C px 12 -0.172578 2 N px Vector 10 Occ=0.000000D+00 E= 9.381017D-02 MO Center= 3.1D-02, -1.8D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.425304 3 H s 15 -1.023902 2 N s 18 0.630282 2 N pz 14 0.237904 2 N pz 7 0.207267 1 C px 5 -0.180469 1 C pz 19 0.155209 3 H s 16 -0.152143 2 N px Vector 11 Occ=0.000000D+00 E= 4.165290D-01 MO Center= 2.9D-01, -1.3D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.260667 1 C s 15 -2.189575 2 N s 9 -2.106429 1 C pz 18 -1.346330 2 N pz 20 -0.519960 3 H s 7 -0.474032 1 C px 8 0.250987 1 C py 16 -0.240961 2 N px 14 -0.198469 2 N pz Vector 12 Occ=0.000000D+00 E= 6.721647D-01 MO Center= 1.5D-01, -7.7D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.934477 3 H s 19 0.877204 3 H s 5 -0.748574 1 C pz 18 -0.460130 2 N pz 2 0.314681 1 C s 6 0.272853 1 C s 9 0.240489 1 C pz 15 -0.225085 2 N s Vector 13 Occ=0.000000D+00 E= 7.394389D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.904507 1 C py 4 0.890583 1 C py 7 -0.553452 1 C px 3 0.544932 1 C px Vector 14 Occ=0.000000D+00 E= 7.412234D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.878733 1 C px 7 -0.878585 1 C px 4 -0.539902 1 C py 8 0.541720 1 C py 9 0.222668 1 C pz 20 0.171459 3 H s Vector 15 Occ=0.000000D+00 E= 9.851624D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.387386 1 C s 2 -0.911115 1 C s 5 -0.760926 1 C pz 19 -0.559604 3 H s 18 -0.528348 2 N pz 15 -0.362587 2 N s 14 -0.241874 2 N pz 9 0.215080 1 C pz 16 -0.209292 2 N px 20 0.187360 3 H s Vector 16 Occ=0.000000D+00 E= 1.089079D+00 MO Center= 1.8D-02, 7.7D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.009144 2 N py 13 -0.890146 2 N py 16 0.617477 2 N px 12 -0.544664 2 N px 8 -0.415930 1 C py 7 -0.254500 1 C px Vector 17 Occ=0.000000D+00 E= 1.089860D+00 MO Center= -2.6D-02, 3.5D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.000120 2 N px 12 -0.877987 2 N px 17 -0.613005 2 N py 13 0.538170 2 N py 7 -0.377982 1 C px 2 -0.234267 1 C s 8 0.234864 1 C py 9 0.193245 1 C pz center of mass -------------- x = 0.23703802 y = -0.09354264 z = -0.14716624 moments of inertia (a.u.) ------------------ 39.033183074023 0.754735846904 -7.208085687857 0.754735846904 40.091809438090 3.693915942988 -7.208085687857 3.693915942988 1.845236619730 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.073490 -1.636829 -1.636829 3.200169 1 0 1 0 0.023126 0.643038 0.643038 -1.262951 1 0 0 1 -1.177714 1.136323 1.136323 -3.450360 2 2 0 0 -8.647540 -5.066169 -5.066169 1.484797 2 1 1 0 0.045225 0.361027 0.361027 -0.676828 2 1 0 1 -0.409868 -1.773023 -1.773023 3.136178 2 0 2 0 -8.577062 -4.445945 -4.445945 0.314828 2 0 1 1 0.218322 0.940270 0.940270 -1.662217 2 0 0 2 -6.861874 -15.397737 -15.397737 23.933599 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.496247 -0.228470 1.129632 0.003045 -0.001889 -0.001402 2 N 0.032125 0.015292 -1.039462 -0.006676 0.004280 0.010545 3 H -0.002190 0.000822 -2.951919 0.003630 -0.002391 -0.009143 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881663 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 342.3 Time prior to 1st pass: 342.3 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300963 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1283961 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826983803 -1.17D+02 1.88D-04 1.20D-05 342.7 d= 0,ls=0.0,diis 2 -92.8827007431 -2.36D-06 3.90D-05 4.36D-07 342.8 d= 0,ls=0.0,diis 3 -92.8827006947 4.85D-08 3.01D-05 1.07D-06 342.8 d= 0,ls=0.0,diis 4 -92.8827007970 -1.02D-07 8.71D-06 6.30D-08 342.8 d= 0,ls=0.0,diis 5 -92.8827008048 -7.79D-09 1.09D-06 6.39D-10 342.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827008049 -9.10D-11 2.13D-07 1.35D-11 343.0 d= 0,ls=0.0,diis 7 -92.8827008049 -3.06D-12 1.30D-08 2.11D-14 343.0 Total DFT energy = -92.882700804918 One electron energy = -172.327834916068 Coulomb energy = 67.948653563726 Exchange-Corr. energy = -12.565649664603 Nuclear repulsion energy = 24.062130212028 Numeric. integr. density = 14.000001658716 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429088D+01 MO Center= 6.3D-02, -2.5D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.017174D+01 MO Center= 1.4D-01, -5.4D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.510078D-01 MO Center= 8.2D-02, -3.2D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613085 2 N s 10 -0.212493 2 N s 11 0.208869 2 N s 5 -0.192455 1 C pz 2 0.155631 1 C s Vector 4 Occ=2.000000D+00 E=-6.664490D-01 MO Center= 4.4D-02, -1.7D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389882 2 N pz 18 0.284372 2 N pz 19 -0.263092 3 H s 15 -0.237042 2 N s 6 0.171405 1 C s Vector 5 Occ=2.000000D+00 E=-3.712833D-01 MO Center= 8.4D-02, -3.3D-02, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375224 2 N px 12 0.356330 2 N px 17 0.256235 2 N py 13 0.243333 2 N py 3 0.237507 1 C px 7 0.172052 1 C px 4 0.162191 1 C py Vector 6 Occ=2.000000D+00 E=-3.712833D-01 MO Center= 8.4D-02, -3.3D-02, -2.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.375458 2 N py 13 0.356552 2 N py 16 -0.255189 2 N px 12 -0.242340 2 N px 4 0.237656 1 C py 8 0.172160 1 C py 3 -0.161529 1 C px Vector 7 Occ=2.000000D+00 E=-3.014860D-01 MO Center= 1.6D-01, -6.2D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844907 1 C s 5 0.353612 1 C pz 15 -0.340018 2 N s 9 0.173723 1 C pz 1 -0.168270 1 C s 18 -0.153439 2 N pz 14 -0.150781 2 N pz Vector 8 Occ=0.000000D+00 E= 3.673669D-02 MO Center= 1.2D-01, -4.7D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.660112 1 C px 16 -0.528165 2 N px 3 0.427241 1 C px 12 -0.310479 2 N px 8 0.232349 1 C py 17 -0.185903 2 N py 4 0.150381 1 C py Vector 9 Occ=0.000000D+00 E= 3.673669D-02 MO Center= 1.2D-01, -4.7D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.660877 1 C py 17 -0.528774 2 N py 4 0.427735 1 C py 13 -0.310837 2 N py 7 -0.230884 1 C px 16 0.184733 2 N px Vector 10 Occ=0.000000D+00 E= 9.115890D-02 MO Center= -9.6D-03, 3.9D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513439 3 H s 15 -1.085152 2 N s 18 0.648214 2 N pz 14 0.227568 2 N pz 19 0.180582 3 H s 5 -0.166976 1 C pz 6 -0.153686 1 C s Vector 11 Occ=0.000000D+00 E= 4.169420D-01 MO Center= 1.5D-01, -5.8D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.287202 1 C s 15 -2.207386 2 N s 9 -2.183753 1 C pz 18 -1.380507 2 N pz 20 -0.525345 3 H s 14 -0.193771 2 N pz Vector 12 Occ=0.000000D+00 E= 6.640448D-01 MO Center= 4.5D-02, -1.8D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.949682 3 H s 19 0.892674 3 H s 5 -0.727729 1 C pz 18 -0.463668 2 N pz 2 0.323617 1 C s 6 0.272521 1 C s 15 -0.249354 2 N s 9 0.206280 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398726D-01 MO Center= 1.4D-01, -5.5D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.848721 1 C py 4 0.836353 1 C py 7 -0.633916 1 C px 3 0.624679 1 C px Vector 14 Occ=0.000000D+00 E= 7.398726D-01 MO Center= 1.4D-01, -5.5D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.846238 1 C px 3 0.833908 1 C px 8 0.633641 1 C py 4 -0.624408 1 C py Vector 15 Occ=0.000000D+00 E= 9.925745D-01 MO Center= 1.5D-01, -5.7D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.459961 1 C s 2 -0.980232 1 C s 5 -0.775881 1 C pz 18 -0.576625 2 N pz 19 -0.522269 3 H s 15 -0.357022 2 N s 9 0.206502 1 C pz 14 -0.200999 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088924D+00 MO Center= 6.3D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.917604 2 N py 13 -0.808180 2 N py 16 0.749419 2 N px 12 -0.660051 2 N px 8 -0.380601 1 C py 7 -0.310840 1 C px Vector 17 Occ=0.000000D+00 E= 1.088924D+00 MO Center= 6.3D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.914819 2 N px 12 -0.805727 2 N px 17 -0.749231 2 N py 13 0.659885 2 N py 7 -0.379444 1 C px 8 0.310763 1 C py center of mass -------------- x = 0.17686431 y = -0.06978495 z = -0.15383274 moments of inertia (a.u.) ------------------ 40.004385142244 0.064636570971 -2.557738332498 0.064636570971 40.142490883221 1.010305083464 -2.557738332498 1.010305083464 0.189168553879 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.075585 -1.231502 -1.231502 2.387418 1 0 1 0 0.029872 0.485908 0.485908 -0.941944 1 0 0 1 -1.181947 1.179173 1.179173 -3.540293 2 2 0 0 -8.552726 -4.528494 -4.528494 0.504263 2 1 1 0 0.008559 0.103780 0.103780 -0.199001 2 1 0 1 -0.118350 -0.516505 -0.516505 0.914659 2 0 2 0 -8.534421 -4.306477 -4.306477 0.078533 2 0 1 1 0.046612 0.204109 0.204109 -0.361606 2 0 0 2 -6.930196 -15.779979 -15.779979 24.629762 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.260214 -0.102706 1.148894 -0.000466 0.000184 -0.007297 2 N 0.118317 -0.046663 -1.068836 0.000345 -0.000137 0.005421 3 H -0.002080 0.000929 -2.951806 0.000121 -0.000047 0.001876 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 20 energy= -92.882701 string: sum0,sum0_old= 0.14295065649393593 0.14734869348816212 1 T 5.0000000000000010E-002 1 @zts 11 0.012486 0.059667 -92.9075914 -92.7872643 -92.8827008 -92.7845584 -92.8488077 string: Path Energy # 11 string: 1 -92.907591447704846 string: 2 -92.904651416524842 string: 3 -92.896841114624195 string: 4 -92.884862759001663 string: 5 -92.869357762745864 string: 6 -92.850654863340154 string: 7 -92.829241258181838 string: 8 -92.807898476303166 string: 9 -92.791701239804496 string: 10 -92.784558426931170 string: 11 -92.787264292244316 string: 12 -92.798030882185259 string: 13 -92.813975935194406 string: 14 -92.831709369270470 string: 15 -92.847766000668983 string: 16 -92.860065915247176 string: 17 -92.869117709394786 string: 18 -92.876500385060709 string: 19 -92.881663381420324 string: 20 -92.882700804918088 string: iteration # 12 string: = 7.5450503614080764E-003 string: = 2.4640356202505685E-002 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 343.3 Time prior to 1st pass: 343.3 #quartets = 3.069D+03 #integrals = 1.129D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075941695 -1.17D+02 2.22D-05 1.65D-07 343.6 d= 0,ls=0.0,diis 2 -92.9075941843 -1.48D-08 8.96D-06 2.93D-08 343.6 d= 0,ls=0.0,diis 3 -92.9075941853 -9.79D-10 4.85D-06 2.14D-08 343.7 d= 0,ls=0.0,diis 4 -92.9075941868 -1.52D-09 1.71D-06 6.83D-09 343.7 d= 0,ls=0.0,diis 5 -92.9075941876 -7.57D-10 8.48D-08 2.44D-12 343.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075941876 -2.56D-13 2.33D-08 5.04D-13 343.8 d= 0,ls=0.0,diis 7 -92.9075941876 -1.14D-13 1.23D-09 1.88D-16 343.9 Total DFT energy = -92.907594187567 One electron energy = -172.036632770489 Coulomb energy = 67.826418404373 Exchange-Corr. energy = -12.564753868166 Nuclear repulsion energy = 23.867374046714 Numeric. integr. density = 14.000000212118 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427807D+01 MO Center= -8.0D-08, 4.1D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985340 2 N s Vector 2 Occ=2.000000D+00 E=-1.017815D+01 MO Center= 7.9D-08, -4.5D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.447644D-01 MO Center= -8.6D-09, -5.8D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608592 2 N s 5 0.211444 1 C pz 14 -0.197256 2 N pz 10 -0.195184 2 N s 11 0.187754 2 N s 2 0.173133 1 C s 18 -0.162573 2 N pz 1 -0.155999 1 C s 6 0.150533 1 C s Vector 4 Occ=2.000000D+00 E=-6.036569D-01 MO Center= 4.8D-08, -2.9D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398057 1 C s 5 -0.307863 1 C pz 19 0.288763 3 H s 9 -0.184156 1 C pz 15 -0.176702 2 N s 2 0.150001 1 C s Vector 5 Occ=2.000000D+00 E=-3.662029D-01 MO Center= -6.0D-07, 1.7D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565907 2 N s 14 0.416577 2 N pz 18 0.358940 2 N pz 5 -0.239288 1 C pz 20 0.154703 3 H s Vector 6 Occ=2.000000D+00 E=-3.641381D-01 MO Center= 2.0D-07, 2.1D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.270055 2 N py 12 0.264803 2 N px 4 0.260139 1 C py 3 0.255081 1 C px 17 0.238528 2 N py 8 0.235141 1 C py 16 0.233890 2 N px 7 0.230569 1 C px Vector 7 Occ=2.000000D+00 E=-3.641381D-01 MO Center= 2.8D-07, -2.8D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.270055 2 N px 13 -0.264803 2 N py 3 0.260139 1 C px 4 -0.255081 1 C py 16 0.238528 2 N px 7 0.235141 1 C px 17 -0.233890 2 N py 8 -0.230569 1 C py Vector 8 Occ=0.000000D+00 E= 3.016967D-02 MO Center= 1.6D-07, 6.8D-08, -1.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.601312 1 C px 16 -0.571834 2 N px 12 -0.358944 2 N px 3 0.342577 1 C px 8 0.305776 1 C py 17 -0.290786 2 N py 13 -0.182528 2 N py 4 0.174205 1 C py Vector 9 Occ=0.000000D+00 E= 3.016967D-02 MO Center= 1.5D-07, -2.8D-07, -1.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.601312 1 C py 17 -0.571834 2 N py 13 -0.358944 2 N py 4 0.342577 1 C py 7 -0.305776 1 C px 16 0.290786 2 N px 12 0.182528 2 N px 3 -0.174205 1 C px Vector 10 Occ=0.000000D+00 E= 1.023831D-01 MO Center= -2.9D-07, 2.1D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.704266 3 H s 6 1.695785 1 C s 9 -0.526180 1 C pz 18 0.259564 2 N pz 5 -0.233830 1 C pz 15 -0.234353 2 N s 14 0.175890 2 N pz 19 -0.176558 3 H s Vector 11 Occ=0.000000D+00 E= 3.655400D-01 MO Center= -3.4D-08, -1.2D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.920754 1 C pz 15 -2.851113 2 N s 20 1.996193 3 H s 6 1.422702 1 C s 18 1.230290 2 N pz 19 -0.341629 3 H s 2 -0.177235 1 C s 5 0.166275 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942965D-01 MO Center= 1.9D-07, -3.4D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.008079 1 C py 4 0.990174 1 C py 7 0.358720 1 C px 3 -0.352348 1 C px Vector 13 Occ=0.000000D+00 E= 6.942965D-01 MO Center= 2.5D-07, 8.0D-09, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.008079 1 C px 3 0.990174 1 C px 8 -0.358720 1 C py 4 0.352348 1 C py Vector 14 Occ=0.000000D+00 E= 8.514484D-01 MO Center= 2.7D-07, -1.9D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.416128 1 C pz 15 -1.069751 2 N s 20 1.002416 3 H s 5 -0.900183 1 C pz 19 0.617547 3 H s 6 -0.309670 1 C s 14 -0.186867 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006646D+00 MO Center= -5.4D-08, -2.6D-08, 6.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.537726 2 N pz 6 1.337948 1 C s 15 -1.339297 2 N s 19 0.889212 3 H s 9 0.826930 1 C pz 5 0.593644 1 C pz 20 -0.521470 3 H s 14 -0.470912 2 N pz 2 0.223623 1 C s 11 -0.170980 2 N s Vector 16 Occ=0.000000D+00 E= 1.136647D+00 MO Center= -7.6D-08, 4.9D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.862418 2 N px 17 0.825121 2 N py 12 -0.754003 2 N px 13 -0.721395 2 N py 7 -0.333690 1 C px 8 -0.319258 1 C py Vector 17 Occ=0.000000D+00 E= 1.136647D+00 MO Center= -2.7D-07, 2.4D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.862418 2 N py 16 0.825121 2 N px 13 0.754003 2 N py 12 -0.721395 2 N px 8 0.333690 1 C py 7 -0.319258 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11113660 moments of inertia (a.u.) ------------------ 40.734323913311 0.000000000000 0.000004324018 0.000000000000 40.734323913312 -0.000002295426 0.000004324018 -0.000002295426 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070233 -0.552111 -0.552111 0.033989 2 2 0 0 -8.437409 -4.218705 -4.218705 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.437409 -4.218705 -4.218705 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.444117 -16.151190 -16.151190 24.858263 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947739 0.000000 -0.000000 0.007206 2 N -0.000000 0.000000 1.239093 -0.000000 0.000000 -0.008940 3 H 0.000000 0.000000 -2.953225 -0.000000 0.000000 0.001734 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 1 energy= -92.907594 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 344.2 Time prior to 1st pass: 344.2 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9046616325 -1.17D+02 2.35D-04 2.37D-05 344.8 d= 0,ls=0.0,diis 2 -92.9046657491 -4.12D-06 2.59D-05 2.46D-07 344.8 d= 0,ls=0.0,diis 3 -92.9046657897 -4.06D-08 1.26D-05 7.68D-08 344.9 d= 0,ls=0.0,diis 4 -92.9046657868 2.87D-09 7.48D-06 1.12D-07 345.0 d= 0,ls=0.0,diis 5 -92.9046657988 -1.20D-08 9.92D-07 6.76D-10 345.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046657989 -8.25D-11 1.63D-07 1.65D-11 345.0 d= 0,ls=0.0,diis 7 -92.9046657989 -2.69D-12 1.69D-08 3.67D-14 345.1 Total DFT energy = -92.904665798863 One electron energy = -172.093926575965 Coulomb energy = 67.854649777774 Exchange-Corr. energy = -12.566683191821 Nuclear repulsion energy = 23.901294191150 Numeric. integr. density = 14.000000372756 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427849D+01 MO Center= -9.4D-02, 5.5D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985191 2 N s Vector 2 Occ=2.000000D+00 E=-1.017755D+01 MO Center= 7.7D-02, -4.1D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.452808D-01 MO Center= -2.9D-02, 1.8D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595686 2 N s 5 0.206935 1 C pz 10 -0.194738 2 N s 14 -0.194686 2 N pz 11 0.189044 2 N s 2 0.173813 1 C s 1 -0.156135 1 C s 6 0.154727 1 C s 18 -0.154901 2 N pz Vector 4 Occ=2.000000D+00 E=-6.041039D-01 MO Center= 4.0D-02, -2.1D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399076 1 C s 5 -0.309394 1 C pz 19 0.290092 3 H s 15 -0.190757 2 N s 9 -0.177167 1 C pz 20 0.151697 3 H s Vector 5 Occ=2.000000D+00 E=-3.706779D-01 MO Center= -1.6D-01, 9.1D-02, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.457205 2 N s 14 0.270934 2 N pz 12 -0.248360 2 N px 18 0.229499 2 N pz 16 -0.218792 2 N px 5 -0.195630 1 C pz 3 -0.182295 1 C px 7 -0.177746 1 C px 6 -0.156731 1 C s Vector 6 Occ=2.000000D+00 E=-3.644760D-01 MO Center= -1.3D-02, 9.4D-03, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.331173 2 N py 4 0.318021 1 C py 17 0.292834 2 N py 8 0.287289 1 C py 12 0.183773 2 N px 3 0.176475 1 C px 16 0.162499 2 N px 7 0.159421 1 C px Vector 7 Occ=2.000000D+00 E=-3.603139D-01 MO Center= 7.1D-02, -3.6D-02, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.341025 2 N s 14 0.320600 2 N pz 18 0.277096 2 N pz 3 0.261017 1 C px 7 0.224981 1 C px 12 0.213338 2 N px 16 0.187771 2 N px Vector 8 Occ=0.000000D+00 E= 1.452559D-02 MO Center= 1.1D-01, -5.7D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.535073 1 C s 20 -0.515955 3 H s 7 0.510672 1 C px 16 -0.509798 2 N px 12 -0.337107 2 N px 3 0.309332 1 C px 8 -0.283655 1 C py 17 0.282835 2 N py 13 0.187072 2 N py 9 -0.177988 1 C pz Vector 9 Occ=0.000000D+00 E= 2.997038D-02 MO Center= 3.4D-03, 4.4D-04, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590129 1 C py 17 -0.560362 2 N py 13 -0.351828 2 N py 4 0.336515 1 C py 7 0.327472 1 C px 16 -0.310954 2 N px 12 -0.195235 2 N px 3 0.186738 1 C px Vector 10 Occ=0.000000D+00 E= 1.216536D-01 MO Center= -6.3D-02, 3.5D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.674678 3 H s 6 1.640397 1 C s 9 -0.512432 1 C pz 7 -0.325870 1 C px 18 0.298873 2 N pz 15 -0.270853 2 N s 5 -0.238585 1 C pz 16 0.198004 2 N px 8 0.180041 1 C py 14 0.175458 2 N pz Vector 11 Occ=0.000000D+00 E= 3.618009D-01 MO Center= -5.7D-02, 3.3D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.835219 1 C pz 15 -2.802660 2 N s 20 1.883151 3 H s 6 1.435935 1 C s 18 1.182672 2 N pz 19 -0.312862 3 H s 7 -0.281184 1 C px 16 -0.232004 2 N px 2 -0.168121 1 C s 8 0.160405 1 C py Vector 12 Occ=0.000000D+00 E= 6.945490D-01 MO Center= 8.6D-02, -4.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.935399 1 C py 4 0.918972 1 C py 7 -0.519069 1 C px 3 0.509953 1 C px Vector 13 Occ=0.000000D+00 E= 6.988592D-01 MO Center= 2.2D-01, -1.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.917699 1 C px 7 -0.915375 1 C px 4 -0.509220 1 C py 8 0.507593 1 C py 20 -0.238054 3 H s 9 -0.235696 1 C pz 15 0.157055 2 N s Vector 14 Occ=0.000000D+00 E= 8.371126D-01 MO Center= 2.0D-01, -1.1D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.304169 1 C pz 15 -1.017779 2 N s 20 0.888022 3 H s 5 -0.833421 1 C pz 19 0.684232 3 H s 6 -0.326525 1 C s 14 -0.210750 2 N pz Vector 15 Occ=0.000000D+00 E= 9.945391D-01 MO Center= -3.7D-02, 2.3D-02, 1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.478743 2 N pz 6 1.267802 1 C s 15 -1.207128 2 N s 19 0.848204 3 H s 5 0.685115 1 C pz 20 -0.631118 3 H s 9 0.554449 1 C pz 14 -0.420992 2 N pz 2 0.292091 1 C s Vector 16 Occ=0.000000D+00 E= 1.136122D+00 MO Center= -9.6D-02, 5.7D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.043778 2 N py 13 -0.912352 2 N py 16 0.579210 2 N px 12 -0.506279 2 N px 8 -0.404336 1 C py 7 -0.224373 1 C px Vector 17 Occ=0.000000D+00 E= 1.140145D+00 MO Center= -2.2D-01, 1.3D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.002471 2 N px 12 -0.878480 2 N px 17 -0.556593 2 N py 13 0.487853 2 N py 6 -0.446307 1 C s 9 -0.354513 1 C pz 7 -0.339667 1 C px 2 0.279743 1 C s 14 0.240108 2 N pz 15 0.208430 2 N s center of mass -------------- x = -0.02736606 y = 0.01975074 z = 0.07751371 moments of inertia (a.u.) ------------------ 39.845499889338 0.382654681452 4.590966796074 0.382654681452 40.305954332202 -2.608696145240 4.590966796074 -2.608696145240 0.893180455373 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.031938 0.200651 0.200651 -0.369364 1 0 1 0 -0.019349 -0.142952 -0.142952 0.266554 1 0 0 1 -1.054903 -0.317433 -0.317433 -0.420036 2 2 0 0 -8.453305 -4.400890 -4.400890 0.348475 2 1 1 0 0.008828 0.103713 0.103713 -0.198598 2 1 0 1 0.188325 1.255998 1.255998 -2.323670 2 0 2 0 -8.443326 -4.278380 -4.278380 0.113433 2 0 1 1 -0.107582 -0.716248 -0.716248 1.324914 2 0 0 2 -7.392270 -15.806257 -15.806257 24.220245 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.145755 -0.077925 -0.965569 0.016205 -0.008985 0.004861 2 N -0.177686 0.104880 1.189517 -0.007049 0.003892 -0.012947 3 H -0.000093 -0.000056 -2.953244 -0.009156 0.005093 0.008086 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904666 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 345.3 Time prior to 1st pass: 345.3 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8968544131 -1.17D+02 4.40D-04 7.68D-05 345.5 d= 0,ls=0.0,diis 2 -92.8968693266 -1.49D-05 5.03D-05 9.18D-07 345.5 d= 0,ls=0.0,diis 3 -92.8968694571 -1.30D-07 2.96D-05 5.55D-07 345.6 d= 0,ls=0.0,diis 4 -92.8968694699 -1.28D-08 1.45D-05 4.48D-07 345.6 d= 0,ls=0.0,diis 5 -92.8968695187 -4.89D-08 1.63D-06 1.97D-09 345.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8968695190 -2.66D-10 3.42D-07 7.34D-11 345.7 d= 0,ls=0.0,diis 7 -92.8968695190 -1.18D-11 3.86D-08 1.74D-13 345.7 Total DFT energy = -92.896869519028 One electron energy = -171.862656082015 Coulomb energy = 67.732651942961 Exchange-Corr. energy = -12.556130579596 Nuclear repulsion energy = 23.789265199623 Numeric. integr. density = 14.000000104061 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428173D+01 MO Center= -1.8D-01, 1.0D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984920 2 N s Vector 2 Occ=2.000000D+00 E=-1.017901D+01 MO Center= 1.6D-01, -8.4D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.441085D-01 MO Center= -4.9D-02, 3.3D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569695 2 N s 10 -0.193537 2 N s 5 0.192566 1 C pz 11 0.191426 2 N s 14 -0.185840 2 N pz 2 0.174826 1 C s 6 0.163273 1 C s 1 -0.155433 1 C s Vector 4 Occ=2.000000D+00 E=-5.996037D-01 MO Center= 7.8D-02, -4.2D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405903 1 C s 5 -0.309087 1 C pz 19 0.289219 3 H s 15 -0.230774 2 N s 9 -0.165243 1 C pz 20 0.157427 3 H s Vector 5 Occ=2.000000D+00 E=-3.763351D-01 MO Center= -2.0D-01, 1.2D-01, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.473692 2 N s 12 -0.275563 2 N px 16 -0.241510 2 N px 14 0.219321 2 N pz 5 -0.206436 1 C pz 6 -0.198170 1 C s 18 0.181320 2 N pz 7 -0.169320 1 C px 3 -0.159056 1 C px 13 0.153245 2 N py Vector 6 Occ=2.000000D+00 E=-3.635471D-01 MO Center= -1.9D-02, 1.6D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.332679 2 N py 4 0.315538 1 C py 17 0.296740 2 N py 8 0.286356 1 C py 12 0.184170 2 N px 3 0.174681 1 C px 16 0.164275 2 N px 7 0.158526 1 C px Vector 7 Occ=2.000000D+00 E=-3.551084D-01 MO Center= 4.8D-02, -2.1D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364955 2 N pz 15 0.332055 2 N s 18 0.312018 2 N pz 3 0.274719 1 C px 7 0.229458 1 C px 12 0.161230 2 N px 4 -0.152478 1 C py Vector 8 Occ=0.000000D+00 E=-1.525693D-02 MO Center= 1.3D-01, -7.1D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670691 1 C s 20 -0.612573 3 H s 16 -0.454619 2 N px 7 0.415100 1 C px 12 -0.328692 2 N px 3 0.284081 1 C px 17 0.251350 2 N py 8 -0.230407 1 C py 9 -0.192310 1 C pz 13 0.181838 2 N py Vector 9 Occ=0.000000D+00 E= 2.675603D-02 MO Center= 1.5D-02, -3.5D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586592 1 C py 17 -0.554656 2 N py 13 -0.351173 2 N py 4 0.339366 1 C py 7 0.324736 1 C px 16 -0.307056 2 N px 12 -0.194408 2 N px 3 0.187872 1 C px Vector 10 Occ=0.000000D+00 E= 1.484193D-01 MO Center= -4.7D-02, 2.6D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.726929 3 H s 6 1.595334 1 C s 9 -0.561487 1 C pz 7 -0.482394 1 C px 18 0.356337 2 N pz 15 -0.301877 2 N s 8 0.265276 1 C py 5 -0.263831 1 C pz 16 0.235735 2 N px 14 0.175048 2 N pz Vector 11 Occ=0.000000D+00 E= 3.541312D-01 MO Center= -2.0D-02, 1.4D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.653960 2 N s 9 2.577247 1 C pz 20 1.522250 3 H s 6 1.504695 1 C s 18 1.074057 2 N pz 7 -0.540959 1 C px 16 -0.416338 2 N px 8 0.307628 1 C py 17 0.233882 2 N py 19 -0.233813 3 H s Vector 12 Occ=0.000000D+00 E= 6.956719D-01 MO Center= 1.8D-01, -9.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.936217 1 C py 4 0.919639 1 C py 7 -0.518288 1 C px 3 0.509110 1 C px Vector 13 Occ=0.000000D+00 E= 7.114878D-01 MO Center= 3.9D-01, -2.1D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.916133 1 C px 7 -0.869235 1 C px 4 -0.506973 1 C py 9 -0.504256 1 C pz 8 0.479611 1 C py 20 -0.435905 3 H s 15 0.313263 2 N s 6 -0.236735 1 C s 18 -0.210344 2 N pz 16 0.174417 2 N px Vector 14 Occ=0.000000D+00 E= 8.111555D-01 MO Center= 2.7D-01, -1.5D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.890692 1 C pz 19 0.793667 3 H s 15 -0.734024 2 N s 5 -0.721025 1 C pz 20 0.552889 3 H s 6 -0.406836 1 C s 14 -0.248577 2 N pz 12 -0.172619 2 N px Vector 15 Occ=0.000000D+00 E= 9.641633D-01 MO Center= -7.6D-02, 4.6D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.259244 2 N pz 6 1.119245 1 C s 15 -0.923301 2 N s 20 -0.851968 3 H s 5 0.830309 1 C pz 19 0.811815 3 H s 2 0.363533 1 C s 14 -0.283689 2 N pz 16 -0.231822 2 N px 7 -0.171212 1 C px Vector 16 Occ=0.000000D+00 E= 1.133372D+00 MO Center= -1.8D-01, 1.1D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.041959 2 N py 13 -0.912412 2 N py 16 0.576826 2 N px 12 -0.505109 2 N px 8 -0.401095 1 C py 7 -0.222046 1 C px Vector 17 Occ=0.000000D+00 E= 1.140801D+00 MO Center= -3.3D-01, 1.9D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.918201 2 N px 12 -0.821409 2 N px 6 -0.716379 1 C s 17 -0.509523 2 N py 9 -0.471926 1 C pz 13 0.456094 2 N py 14 0.431244 2 N pz 2 0.393194 1 C s 18 -0.381998 2 N pz 15 0.301429 2 N s center of mass -------------- x = -0.04110094 y = 0.03203174 z = 0.02477280 moments of inertia (a.u.) ------------------ 38.015199567981 1.467821518230 8.645468348011 1.467821518230 39.789114901139 -4.903766913864 8.645468348011 -4.903766913864 3.430110382396 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055047 0.304850 0.304850 -0.554653 1 0 1 0 -0.033696 -0.232984 -0.232984 0.432272 1 0 0 1 -1.018227 0.056989 0.056989 -1.132206 2 2 0 0 -8.533043 -4.928346 -4.928346 1.323648 2 1 1 0 0.034285 0.392937 0.392937 -0.751589 2 1 0 1 0.351919 2.343798 2.343798 -4.335678 2 0 2 0 -8.493962 -4.460903 -4.460903 0.427845 2 0 1 1 -0.200482 -1.331412 -1.331412 2.462343 2 0 0 2 -7.302310 -15.114553 -15.114553 22.926797 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.298912 -0.159374 -0.978804 0.031189 -0.017276 -0.003009 2 N -0.335423 0.198367 1.099128 -0.014905 0.008232 -0.006208 3 H -0.000165 -0.000053 -2.953282 -0.016284 0.009044 0.009218 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.896870 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 345.9 Time prior to 1st pass: 345.9 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8848988620 -1.17D+02 6.33D-04 1.53D-04 346.1 d= 0,ls=0.0,diis 2 -92.8849303789 -3.15D-05 6.80D-05 1.90D-06 346.2 d= 0,ls=0.0,diis 3 -92.8849307301 -3.51D-07 3.76D-05 6.29D-07 346.2 d= 0,ls=0.0,diis 4 -92.8849306883 4.18D-08 2.23D-05 1.07D-06 346.3 d= 0,ls=0.0,diis 5 -92.8849308056 -1.17D-07 2.74D-06 4.98D-09 346.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8849308063 -6.67D-10 5.91D-07 1.87D-10 346.3 d= 0,ls=0.0,diis 7 -92.8849308063 -3.23D-11 7.20D-08 5.97D-13 346.4 Total DFT energy = -92.884930806294 One electron energy = -171.712725739836 Coulomb energy = 67.652089551456 Exchange-Corr. energy = -12.544648559953 Nuclear repulsion energy = 23.720353942039 Numeric. integr. density = 13.999999668913 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428497D+01 MO Center= -2.4D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984761 2 N s Vector 2 Occ=2.000000D+00 E=-1.018005D+01 MO Center= 2.5D-01, -1.3D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984616 1 C s Vector 3 Occ=2.000000D+00 E=-9.467795D-01 MO Center= -5.2D-02, 3.6D-02, 7.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546505 2 N s 10 -0.192373 2 N s 11 0.193119 2 N s 2 0.175793 1 C s 5 0.173727 1 C pz 14 -0.173842 2 N pz 6 0.166928 1 C s 1 -0.154950 1 C s Vector 4 Occ=2.000000D+00 E=-5.877926D-01 MO Center= 1.2D-01, -6.2D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416786 1 C s 5 -0.306811 1 C pz 15 -0.283922 2 N s 19 0.284646 3 H s 20 0.164350 3 H s 9 -0.157456 1 C pz Vector 5 Occ=2.000000D+00 E=-3.824151D-01 MO Center= -2.1D-01, 1.2D-01, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470457 2 N s 12 -0.297312 2 N px 16 -0.260361 2 N px 6 -0.233482 1 C s 5 -0.210671 1 C pz 13 0.165052 2 N py 7 -0.164029 1 C px 14 0.159440 2 N pz Vector 6 Occ=2.000000D+00 E=-3.641736D-01 MO Center= -1.3D-02, 1.4D-02, 3.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.335309 2 N py 4 0.312113 1 C py 17 0.301936 2 N py 8 0.282756 1 C py 12 0.185374 2 N px 3 0.172550 1 C px 16 0.166923 2 N px 7 0.156320 1 C px Vector 7 Occ=2.000000D+00 E=-3.503359D-01 MO Center= 4.4D-02, -1.7D-02, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399284 2 N pz 18 0.339954 2 N pz 15 0.335036 2 N s 3 0.283577 1 C px 7 0.227992 1 C px 4 -0.157288 1 C py Vector 8 Occ=0.000000D+00 E=-4.258845D-02 MO Center= 1.4D-01, -7.2D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695427 1 C s 20 -0.602666 3 H s 16 -0.415469 2 N px 7 0.337922 1 C px 12 -0.319915 2 N px 3 0.262306 1 C px 17 0.228967 2 N py 8 -0.187486 1 C py 19 -0.183200 3 H s 13 0.176427 2 N py Vector 9 Occ=0.000000D+00 E= 2.530417D-02 MO Center= 4.4D-02, -1.8D-02, -8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586186 1 C py 17 -0.549370 2 N py 13 -0.349620 2 N py 4 0.342700 1 C py 7 0.324069 1 C px 16 -0.303716 2 N px 12 -0.193286 2 N px 3 0.189460 1 C px Vector 10 Occ=0.000000D+00 E= 1.654960D-01 MO Center= -2.0D-02, 1.2D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.812928 3 H s 6 -1.492735 1 C s 9 0.704691 1 C pz 7 0.557648 1 C px 18 -0.374157 2 N pz 8 -0.305264 1 C py 5 0.301195 1 C pz 15 0.246612 2 N s 16 -0.239749 2 N px 3 0.181282 1 C px Vector 11 Occ=0.000000D+00 E= 3.458099D-01 MO Center= 1.4D-01, -7.2D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.525816 2 N s 9 -2.225600 1 C pz 6 -1.708719 1 C s 18 -0.957367 2 N pz 20 -0.959271 3 H s 7 0.791467 1 C px 16 0.538454 2 N px 8 -0.447122 1 C py 17 -0.301795 2 N py Vector 12 Occ=0.000000D+00 E= 6.968525D-01 MO Center= 2.7D-01, -1.5D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.935988 1 C py 4 0.919942 1 C py 7 -0.517456 1 C px 3 0.508584 1 C px Vector 13 Occ=0.000000D+00 E= 7.255579D-01 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.897999 1 C px 7 -0.836182 1 C px 9 -0.813333 1 C pz 20 -0.541392 3 H s 4 -0.495688 1 C py 8 0.458783 1 C py 15 0.410575 2 N s 16 0.236277 2 N px 6 -0.232923 1 C s 18 -0.221657 2 N pz Vector 14 Occ=0.000000D+00 E= 8.070435D-01 MO Center= 2.3D-01, -1.2D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.260570 1 C pz 19 0.893405 3 H s 6 -0.632239 1 C s 5 -0.619907 1 C pz 14 -0.264662 2 N pz 18 -0.259821 2 N pz 15 -0.214284 2 N s 3 0.208459 1 C px 12 -0.172784 2 N px Vector 15 Occ=0.000000D+00 E= 9.271989D-01 MO Center= -5.8D-02, 3.7D-02, -4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.031146 1 C s 20 -1.031108 3 H s 18 1.010481 2 N pz 5 0.908883 1 C pz 19 0.783899 3 H s 15 -0.693123 2 N s 2 0.350750 1 C s 16 -0.331267 2 N px 9 -0.319526 1 C pz 17 0.187481 2 N py Vector 16 Occ=0.000000D+00 E= 1.130348D+00 MO Center= -2.4D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.041647 2 N py 13 -0.912155 2 N py 16 0.575868 2 N px 12 -0.504279 2 N px 8 -0.401456 1 C py 7 -0.221943 1 C px Vector 17 Occ=0.000000D+00 E= 1.139022D+00 MO Center= -3.9D-01, 2.3D-01, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874664 2 N px 6 -0.790290 1 C s 12 -0.791934 2 N px 14 0.537703 2 N pz 18 -0.521465 2 N pz 9 -0.488224 1 C pz 17 -0.485794 2 N py 13 0.440126 2 N py 15 0.349396 2 N s 2 0.338001 1 C s center of mass -------------- x = -0.02423393 y = 0.02559747 z = -0.04574062 moments of inertia (a.u.) ------------------ 34.986454214137 3.035747533982 11.559558559298 3.035747533982 38.681376491725 -6.533646629353 11.559558559298 -6.533646629353 7.107665628281 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.060351 0.193588 0.193588 -0.326826 1 0 1 0 -0.037513 -0.191395 -0.191395 0.345278 1 0 0 1 -0.965304 0.559382 0.559382 -2.084068 2 2 0 0 -8.652773 -5.680523 -5.680523 2.708272 2 1 1 0 0.078132 0.802101 0.802101 -1.526071 2 1 0 1 0.503154 3.133323 3.133323 -5.763492 2 0 2 0 -8.561592 -4.711760 -4.711760 0.861928 2 0 1 1 -0.284439 -1.767563 -1.767563 3.250687 2 0 0 2 -7.192022 -14.092126 -14.092126 20.992230 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.467149 -0.250076 -0.980190 0.042248 -0.023301 0.012854 2 N -0.447039 0.263683 0.964265 -0.018067 0.009925 -0.014690 3 H -0.000447 -0.000045 -2.952786 -0.024181 0.013376 0.001836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.884931 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 346.6 Time prior to 1st pass: 346.6 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8694620076 -1.16D+02 8.26D-04 2.50D-04 346.7 d= 0,ls=0.0,diis 2 -92.8695144566 -5.24D-05 1.06D-04 3.77D-06 346.8 d= 0,ls=0.0,diis 3 -92.8695146026 -1.46D-07 7.54D-05 5.90D-06 346.8 d= 0,ls=0.0,diis 4 -92.8695150878 -4.85D-07 2.91D-05 1.63D-06 346.8 d= 0,ls=0.0,diis 5 -92.8695152692 -1.81D-07 4.39D-06 1.07D-08 346.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8695152707 -1.54D-09 8.92D-07 3.53D-10 346.9 d= 0,ls=0.0,diis 7 -92.8695152708 -6.73D-11 1.14D-07 1.47D-12 346.9 Total DFT energy = -92.869515270759 One electron energy = -171.402396785400 Coulomb energy = 67.485508788974 Exchange-Corr. energy = -12.525602977712 Nuclear repulsion energy = 23.572975703379 Numeric. integr. density = 13.999999160214 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429024D+01 MO Center= -3.0D-01, 1.7D-01, 4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984720 2 N s Vector 2 Occ=2.000000D+00 E=-1.018252D+01 MO Center= 3.3D-01, -1.8D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984684 1 C s Vector 3 Occ=2.000000D+00 E=-9.505644D-01 MO Center= -5.8D-02, 4.0D-02, 1.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532039 2 N s 11 0.193546 2 N s 10 -0.191284 2 N s 2 0.175554 1 C s 6 0.167630 1 C s 14 -0.157471 2 N pz 1 -0.153625 1 C s Vector 4 Occ=2.000000D+00 E=-5.714405D-01 MO Center= 1.4D-01, -7.6D-02, -9.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.428982 1 C s 15 -0.345139 2 N s 5 -0.300544 1 C pz 19 0.276202 3 H s 20 0.171729 3 H s 9 -0.154913 1 C pz Vector 5 Occ=2.000000D+00 E=-3.888862D-01 MO Center= -2.2D-01, 1.3D-01, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469872 2 N s 12 -0.309767 2 N px 16 -0.272115 2 N px 6 -0.266522 1 C s 5 -0.217342 1 C pz 13 0.171883 2 N py 17 0.150910 2 N py Vector 6 Occ=2.000000D+00 E=-3.648680D-01 MO Center= -1.5D-02, 1.7D-02, 4.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.338610 2 N py 17 0.309098 2 N py 4 0.307191 1 C py 8 0.277911 1 C py 12 0.187267 2 N px 16 0.170945 2 N px 3 0.169891 1 C px 7 0.153697 1 C px Vector 7 Occ=2.000000D+00 E=-3.453431D-01 MO Center= 5.6D-02, -2.2D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411140 2 N pz 18 0.357033 2 N pz 15 0.315198 2 N s 3 0.295627 1 C px 7 0.225781 1 C px 6 0.177215 1 C s 4 -0.164077 1 C py Vector 8 Occ=0.000000D+00 E=-6.553311D-02 MO Center= 1.2D-01, -5.9D-02, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.675021 1 C s 20 -0.574710 3 H s 16 -0.378967 2 N px 12 -0.302364 2 N px 7 0.277578 1 C px 3 0.240797 1 C px 18 -0.240114 2 N pz 17 0.208301 2 N py 19 -0.200815 3 H s 14 -0.172176 2 N pz Vector 9 Occ=0.000000D+00 E= 2.265248D-02 MO Center= 7.3D-02, -3.3D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.583904 1 C py 17 -0.540740 2 N py 4 0.347487 1 C py 13 -0.347374 2 N py 7 0.322925 1 C px 16 -0.299054 2 N px 3 0.192176 1 C px 12 -0.192114 2 N px Vector 10 Occ=0.000000D+00 E= 1.638155D-01 MO Center= 1.2D-03, 4.3D-04, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.800014 3 H s 6 -1.282616 1 C s 9 0.867920 1 C pz 7 0.538777 1 C px 18 -0.357926 2 N pz 5 0.337779 1 C pz 8 -0.293322 1 C py 16 -0.233915 2 N px 3 0.183221 1 C px Vector 11 Occ=0.000000D+00 E= 3.410797D-01 MO Center= 3.3D-01, -1.8D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.420623 2 N s 6 -1.956689 1 C s 9 -1.813123 1 C pz 7 1.055423 1 C px 18 -0.857041 2 N pz 16 0.628047 2 N px 8 -0.593403 1 C py 17 -0.351927 2 N py 20 -0.343888 3 H s Vector 12 Occ=0.000000D+00 E= 6.983143D-01 MO Center= 3.6D-01, -1.9D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.935469 1 C py 4 0.919770 1 C py 7 -0.517357 1 C px 3 0.508675 1 C px Vector 13 Occ=0.000000D+00 E= 7.346802D-01 MO Center= 6.0D-01, -3.2D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.907745 1 C pz 3 0.860992 1 C px 7 -0.838747 1 C px 20 -0.520267 3 H s 4 -0.474584 1 C py 8 0.459006 1 C py 15 0.300768 2 N s 5 0.295901 1 C pz 16 0.250856 2 N px 2 0.160975 1 C s Vector 14 Occ=0.000000D+00 E= 8.296159D-01 MO Center= 1.5D-01, -7.9D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.886789 1 C s 19 -0.891149 3 H s 9 -0.776338 1 C pz 5 0.603853 1 C pz 18 0.457365 2 N pz 3 -0.350810 1 C px 16 -0.315192 2 N px 15 -0.280567 2 N s 14 0.256428 2 N pz 4 0.197247 1 C py Vector 15 Occ=0.000000D+00 E= 8.884652D-01 MO Center= -2.2D-02, 1.7D-02, -6.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.133294 3 H s 5 -0.889762 1 C pz 6 -0.869450 1 C s 19 -0.831330 3 H s 18 -0.730013 2 N pz 9 0.521279 1 C pz 15 0.480741 2 N s 16 0.343392 2 N px 2 -0.298973 1 C s 17 -0.193820 2 N py Vector 16 Occ=0.000000D+00 E= 1.125847D+00 MO Center= -3.0D-01, 1.8D-01, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040025 2 N py 13 -0.911268 2 N py 16 0.575181 2 N px 12 -0.503973 2 N px 8 -0.400766 1 C py 7 -0.221642 1 C px Vector 17 Occ=0.000000D+00 E= 1.132884D+00 MO Center= -4.7D-01, 2.7D-01, 5.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.854709 2 N px 6 0.815769 1 C s 12 0.757156 2 N px 18 0.696848 2 N pz 14 -0.630835 2 N pz 17 0.476423 2 N py 9 0.423876 1 C pz 13 -0.422119 2 N py 15 -0.405308 2 N s 5 -0.225456 1 C pz center of mass -------------- x = -0.01473542 y = 0.02304086 z = -0.12107765 moments of inertia (a.u.) ------------------ 31.382369080753 5.020196249107 13.475819334416 5.020196249107 37.512173648942 -7.605665323775 13.475819334416 -7.605665323775 11.764032711639 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055894 0.127170 0.127170 -0.198446 1 0 1 0 -0.035732 -0.173218 -0.173218 0.310703 1 0 0 1 -0.900353 1.100427 1.100427 -3.101207 2 2 0 0 -8.852892 -6.664403 -6.664403 4.475914 2 1 1 0 0.154573 1.334487 1.334487 -2.514402 2 1 0 1 0.657328 3.684792 3.684792 -6.712255 2 0 2 0 -8.669350 -5.042455 -5.042455 1.415561 2 0 1 1 -0.369387 -2.067024 -2.067024 3.764660 2 0 0 2 -7.061499 -12.933017 -12.933017 18.804536 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.618353 -0.331592 -0.962767 0.053537 -0.029453 0.029024 2 N -0.558282 0.328599 0.804005 -0.020691 0.011339 -0.019443 3 H -0.000594 0.000062 -2.952634 -0.032846 0.018114 -0.009581 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.869515 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 347.2 Time prior to 1st pass: 347.2 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8508388229 -1.16D+02 1.02D-03 3.63D-04 347.8 d= 0,ls=0.0,diis 2 -92.8509153950 -7.66D-05 1.54D-04 6.43D-06 347.9 d= 0,ls=0.0,diis 3 -92.8509144769 9.18D-07 1.17D-04 1.99D-05 347.9 d= 0,ls=0.0,diis 4 -92.8509165544 -2.08D-06 2.91D-05 1.36D-06 347.9 d= 0,ls=0.0,diis 5 -92.8509167098 -1.55D-07 5.11D-06 1.24D-08 348.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8509167116 -1.80D-09 1.21D-06 7.20D-10 348.0 d= 0,ls=0.0,diis 7 -92.8509167117 -1.25D-10 1.74D-07 3.58D-12 348.0 Total DFT energy = -92.850916711732 One electron energy = -171.102473719758 Coulomb energy = 67.320611268722 Exchange-Corr. energy = -12.504903351912 Nuclear repulsion energy = 23.435849091217 Numeric. integr. density = 13.999999856949 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429598D+01 MO Center= -3.6D-01, 2.1D-01, 3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984738 2 N s Vector 2 Occ=2.000000D+00 E=-1.018548D+01 MO Center= 3.9D-01, -2.1D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984757 1 C s Vector 3 Occ=2.000000D+00 E=-9.572304D-01 MO Center= -7.0D-02, 4.9D-02, -3.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524967 2 N s 11 0.193141 2 N s 10 -0.190581 2 N s 2 0.174413 1 C s 6 0.163334 1 C s 1 -0.151861 1 C s Vector 4 Occ=2.000000D+00 E=-5.515506D-01 MO Center= 1.5D-01, -7.9D-02, -8.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.436397 1 C s 15 -0.404513 2 N s 5 -0.290745 1 C pz 19 0.264330 3 H s 20 0.182940 3 H s 9 -0.157406 1 C pz Vector 5 Occ=2.000000D+00 E=-3.960834D-01 MO Center= -2.5D-01, 1.5D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471042 2 N s 12 -0.316878 2 N px 6 -0.301421 1 C s 16 -0.277344 2 N px 5 -0.220825 1 C pz 13 0.175840 2 N py 17 0.153756 2 N py Vector 6 Occ=2.000000D+00 E=-3.667972D-01 MO Center= -3.0D-02, 2.7D-02, -2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.342462 2 N py 17 0.316922 2 N py 4 0.301822 1 C py 8 0.271315 1 C py 12 0.189687 2 N px 16 0.175541 2 N px 3 0.167177 1 C px 7 0.150279 1 C px Vector 7 Occ=2.000000D+00 E=-3.404543D-01 MO Center= 7.7D-02, -3.1D-02, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401850 2 N pz 18 0.364019 2 N pz 3 0.308050 1 C px 15 0.277160 2 N s 6 0.274455 1 C s 7 0.214569 1 C px 4 -0.171256 1 C py Vector 8 Occ=0.000000D+00 E=-8.249404D-02 MO Center= 7.4D-02, -3.3D-02, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.635613 1 C s 20 -0.566383 3 H s 16 -0.332646 2 N px 18 -0.316887 2 N pz 12 -0.270020 2 N px 14 -0.243692 2 N pz 7 0.229122 1 C px 3 0.215103 1 C px 19 -0.215719 3 H s 17 0.182102 2 N py Vector 9 Occ=0.000000D+00 E= 2.096866D-02 MO Center= 9.6D-02, -4.4D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582658 1 C py 17 -0.531889 2 N py 4 0.352903 1 C py 13 -0.344618 2 N py 7 0.322730 1 C px 16 -0.294610 2 N px 3 0.195470 1 C px 12 -0.190882 2 N px Vector 10 Occ=0.000000D+00 E= 1.439651D-01 MO Center= 4.3D-02, -2.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.629688 3 H s 6 -1.011265 1 C s 9 0.950372 1 C pz 7 0.456360 1 C px 5 0.370925 1 C pz 18 -0.343435 2 N pz 8 -0.246333 1 C py 16 -0.214304 2 N px 3 0.172201 1 C px Vector 11 Occ=0.000000D+00 E= 3.433511D-01 MO Center= 4.6D-01, -2.5D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.363145 2 N s 6 2.163634 1 C s 9 1.405950 1 C pz 7 -1.312159 1 C px 18 0.746977 2 N pz 8 0.736324 1 C py 16 -0.719537 2 N px 17 0.403609 2 N py 20 -0.150084 3 H s Vector 12 Occ=0.000000D+00 E= 6.996134D-01 MO Center= 4.3D-01, -2.3D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.934432 1 C py 4 0.918992 1 C py 7 -0.517575 1 C px 3 0.509024 1 C px Vector 13 Occ=0.000000D+00 E= 7.422683D-01 MO Center= 6.8D-01, -3.7D-01, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.918085 1 C pz 7 0.838759 1 C px 3 -0.830651 1 C px 20 0.534208 3 H s 4 0.457257 1 C py 8 -0.458360 1 C py 5 -0.418312 1 C pz 16 -0.237780 2 N px 2 -0.173477 1 C s 15 -0.152022 2 N s Vector 14 Occ=0.000000D+00 E= 8.469823D-01 MO Center= 1.3D-01, -6.5D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.207678 1 C s 5 1.018528 1 C pz 9 -0.823703 1 C pz 20 -0.739955 3 H s 18 0.725769 2 N pz 15 -0.608771 2 N s 16 -0.572284 2 N px 3 -0.457570 1 C px 17 0.321903 2 N py 4 0.260348 1 C py Vector 15 Occ=0.000000D+00 E= 8.664085D-01 MO Center= -6.4D-02, 3.6D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.242551 3 H s 20 -0.941202 3 H s 6 -0.288807 1 C s 15 0.269676 2 N s 14 -0.212108 2 N pz 16 0.182621 2 N px 12 -0.172008 2 N px 7 0.165857 1 C px Vector 16 Occ=0.000000D+00 E= 1.120974D+00 MO Center= -3.7D-01, 2.1D-01, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.039145 2 N py 13 -0.909992 2 N py 16 0.575575 2 N px 12 -0.504038 2 N px 8 -0.402419 1 C py 7 -0.222897 1 C px Vector 17 Occ=0.000000D+00 E= 1.125930D+00 MO Center= -4.8D-01, 2.8D-01, 5.9D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089936 2 N pz 14 -0.896880 2 N pz 6 0.714497 1 C s 16 -0.618475 2 N px 12 0.506456 2 N px 15 -0.445730 2 N s 7 -0.362772 1 C px 17 0.349955 2 N py 13 -0.286600 2 N py 8 0.202205 1 C py center of mass -------------- x = -0.02054311 y = 0.02984047 z = -0.19057094 moments of inertia (a.u.) ------------------ 27.204792771436 7.294959780199 14.078266229705 7.294959780199 36.108331842357 -7.954483621857 14.078266229705 -7.954483621857 17.092616467258 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.046688 0.161720 0.161720 -0.276752 1 0 1 0 -0.031491 -0.216976 -0.216976 0.402461 1 0 0 1 -0.830728 1.604323 1.604323 -4.039373 2 2 0 0 -9.138907 -7.821472 -7.821472 6.504038 2 1 1 0 0.272520 1.963933 1.963933 -3.655346 2 1 0 1 0.788667 3.886630 3.886630 -6.984594 2 0 2 0 -8.812772 -5.435912 -5.435912 2.059052 2 0 1 1 -0.441256 -2.170564 -2.170564 3.899871 2 0 0 2 -6.889185 -11.629282 -11.629282 16.369379 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.742420 -0.397618 -0.907383 0.057274 -0.031379 0.050860 2 N -0.675797 0.398291 0.622481 -0.016961 0.009207 -0.027689 3 H -0.000697 0.000129 -2.952447 -0.040312 0.022172 -0.023171 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.850917 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 348.2 Time prior to 1st pass: 348.2 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8294745036 -1.16D+02 1.21D-03 4.70D-04 348.4 d= 0,ls=0.0,diis 2 -92.8295757466 -1.01D-04 1.77D-04 8.27D-06 348.4 d= 0,ls=0.0,diis 3 -92.8295747203 1.03D-06 1.36D-04 2.45D-05 348.5 d= 0,ls=0.0,diis 4 -92.8295772675 -2.55D-06 3.45D-05 1.87D-06 348.5 d= 0,ls=0.0,diis 5 -92.8295774813 -2.14D-07 6.03D-06 1.60D-08 348.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8295774836 -2.28D-09 1.57D-06 1.15D-09 348.6 d= 0,ls=0.0,diis 7 -92.8295774838 -2.04D-10 2.66D-07 8.68D-12 348.6 Total DFT energy = -92.829577483826 One electron energy = -170.660802722675 Coulomb energy = 67.078365992648 Exchange-Corr. energy = -12.479085947730 Nuclear repulsion energy = 23.231945193931 Numeric. integr. density = 13.999999478126 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430329D+01 MO Center= -4.1D-01, 2.4D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984743 2 N s Vector 2 Occ=2.000000D+00 E=-1.018980D+01 MO Center= 4.6D-01, -2.4D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984818 1 C s Vector 3 Occ=2.000000D+00 E=-9.642838D-01 MO Center= -7.4D-02, 5.4D-02, -8.3D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524985 2 N s 11 0.192194 2 N s 10 -0.190283 2 N s 2 0.172096 1 C s 3 -0.158800 1 C px 6 0.156006 1 C s Vector 4 Occ=2.000000D+00 E=-5.299440D-01 MO Center= 1.4D-01, -7.2D-02, -7.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.456304 2 N s 6 0.433219 1 C s 5 -0.275926 1 C pz 19 0.249436 3 H s 20 0.198749 3 H s 9 -0.162616 1 C pz Vector 5 Occ=2.000000D+00 E=-4.049139D-01 MO Center= -2.7D-01, 1.6D-01, 4.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.478090 2 N s 6 -0.338622 1 C s 12 -0.316714 2 N px 16 -0.271823 2 N px 5 -0.218969 1 C pz 13 0.175580 2 N py 17 0.150439 2 N py Vector 6 Occ=2.000000D+00 E=-3.688326D-01 MO Center= -4.4D-02, 3.7D-02, -4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.346844 2 N py 17 0.326050 2 N py 4 0.295641 1 C py 8 0.263910 1 C py 12 0.192378 2 N px 16 0.180844 2 N px 3 0.163978 1 C px Vector 7 Occ=2.000000D+00 E=-3.350298D-01 MO Center= 1.3D-01, -6.2D-02, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.383430 1 C s 14 0.367969 2 N pz 18 0.353090 2 N pz 3 0.320724 1 C px 15 0.217231 2 N s 7 0.197028 1 C px 4 -0.178492 1 C py Vector 8 Occ=0.000000D+00 E=-9.514098D-02 MO Center= 1.7D-02, -2.4D-04, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.583445 3 H s 6 0.577915 1 C s 18 -0.388813 2 N pz 14 -0.306791 2 N pz 16 -0.272664 2 N px 19 -0.230916 3 H s 12 -0.224096 2 N px 7 0.186276 1 C px 3 0.183083 1 C px Vector 9 Occ=0.000000D+00 E= 1.833444D-02 MO Center= 1.3D-01, -5.9D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579632 1 C py 17 -0.520603 2 N py 4 0.359765 1 C py 13 -0.341420 2 N py 7 0.321494 1 C px 16 -0.288753 2 N px 3 0.199544 1 C px 12 -0.189369 2 N px Vector 10 Occ=0.000000D+00 E= 1.101552D-01 MO Center= 1.1D-01, -5.9D-02, -9.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.361628 3 H s 9 0.937931 1 C pz 6 -0.747365 1 C s 5 0.402428 1 C pz 7 0.360295 1 C px 18 -0.341483 2 N pz 8 -0.191967 1 C py 16 -0.173521 2 N px 3 0.153642 1 C px Vector 11 Occ=0.000000D+00 E= 3.509200D-01 MO Center= 5.4D-01, -2.9D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.321266 2 N s 6 2.263997 1 C s 7 -1.519391 1 C px 9 1.038962 1 C pz 8 0.851452 1 C py 16 -0.818810 2 N px 18 0.608391 2 N pz 17 0.459260 2 N py 20 -0.447850 3 H s Vector 12 Occ=0.000000D+00 E= 7.011227D-01 MO Center= 5.0D-01, -2.7D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933649 1 C py 4 0.917912 1 C py 7 -0.517850 1 C px 3 0.509122 1 C px Vector 13 Occ=0.000000D+00 E= 7.479810D-01 MO Center= 7.4D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001946 1 C pz 7 0.778794 1 C px 3 -0.756122 1 C px 20 0.681041 3 H s 5 -0.601108 1 C pz 8 -0.423551 1 C py 4 0.414340 1 C py 16 -0.204398 2 N px 2 -0.183577 1 C s Vector 14 Occ=0.000000D+00 E= 8.206564D-01 MO Center= 1.5D-01, -7.3D-02, -4.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.961542 1 C s 5 0.858371 1 C pz 20 -0.852345 3 H s 9 -0.695471 1 C pz 3 -0.580610 1 C px 16 -0.531792 2 N px 18 0.477762 2 N pz 19 0.452108 3 H s 15 -0.421751 2 N s 4 0.329240 1 C py Vector 15 Occ=0.000000D+00 E= 8.779330D-01 MO Center= -4.8D-02, 2.9D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.178011 3 H s 20 -0.801276 3 H s 15 0.636310 2 N s 6 -0.582409 1 C s 16 0.456998 2 N px 18 -0.416511 2 N pz 7 0.382434 1 C px 5 -0.287051 1 C pz 17 -0.256970 2 N py 8 -0.210389 1 C py Vector 16 Occ=0.000000D+00 E= 1.107335D+00 MO Center= -3.7D-01, 2.2D-01, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.242579 2 N pz 14 -1.030652 2 N pz 7 -0.407029 1 C px 6 0.341822 1 C s 15 -0.277168 2 N s 9 -0.238251 1 C pz 8 0.223760 1 C py Vector 17 Occ=0.000000D+00 E= 1.114975D+00 MO Center= -4.1D-01, 2.4D-01, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.037566 2 N py 13 -0.908523 2 N py 16 0.575488 2 N px 12 -0.503914 2 N px 8 -0.403597 1 C py 7 -0.223856 1 C px center of mass -------------- x = -0.01527464 y = 0.03093843 z = -0.24421079 moments of inertia (a.u.) ------------------ 23.179867126013 9.624090987546 13.203665013545 9.624090987546 34.930947852649 -7.472645147486 13.203665013545 -7.472645147486 22.552543203048 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.024705 0.115112 0.115112 -0.205520 1 0 1 0 -0.020104 -0.218671 -0.218671 0.417237 1 0 0 1 -0.762788 2.000332 2.000332 -4.763452 2 2 0 0 -9.500655 -9.039404 -9.039404 8.578153 2 1 1 0 0.419843 2.618868 2.618868 -4.817893 2 1 0 1 0.848953 3.699344 3.699344 -6.549735 2 0 2 0 -8.994965 -5.853971 -5.853971 2.712977 2 0 1 1 -0.472238 -2.052965 -2.052965 3.633693 2 0 0 2 -6.692081 -10.355387 -10.355387 14.018692 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.861491 -0.460131 -0.812539 0.055773 -0.030407 0.062867 2 N -0.767664 0.453975 0.437727 -0.013035 0.007001 -0.027313 3 H -0.000821 0.000194 -2.952311 -0.042739 0.023407 -0.035554 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.829577 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 348.8 Time prior to 1st pass: 348.8 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8081286345 -1.16D+02 1.39D-03 5.62D-04 349.0 d= 0,ls=0.0,diis 2 -92.8082551806 -1.27D-04 1.69D-04 9.02D-06 349.1 d= 0,ls=0.0,diis 3 -92.8082555199 -3.39D-07 1.29D-04 1.49D-05 349.1 d= 0,ls=0.0,diis 4 -92.8082568144 -1.29D-06 4.64D-05 3.57D-06 349.2 d= 0,ls=0.0,diis 5 -92.8082572183 -4.04D-07 7.30D-06 2.40D-08 349.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8082572217 -3.41D-09 2.07D-06 1.76D-09 349.2 d= 0,ls=0.0,diis 7 -92.8082572221 -3.37D-10 3.91D-07 1.86D-11 349.3 Total DFT energy = -92.808257222077 One electron energy = -170.146588594013 Coulomb energy = 66.797043900955 Exchange-Corr. energy = -12.452852431480 Nuclear repulsion energy = 22.994139902461 Numeric. integr. density = 14.000000107650 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431115D+01 MO Center= -4.3D-01, 2.6D-01, 1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984710 2 N s Vector 2 Occ=2.000000D+00 E=-1.019462D+01 MO Center= 5.2D-01, -2.8D-01, -3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984840 1 C s Vector 3 Occ=2.000000D+00 E=-9.709447D-01 MO Center= -6.9D-02, 5.2D-02, -1.2D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530581 2 N s 10 -0.190458 2 N s 11 0.191032 2 N s 3 -0.170577 1 C px 2 0.168977 1 C s Vector 4 Occ=2.000000D+00 E=-5.085006D-01 MO Center= 1.1D-01, -5.4D-02, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.490083 2 N s 6 -0.414481 1 C s 5 0.258089 1 C pz 19 -0.233272 3 H s 20 -0.217189 3 H s 9 0.168796 1 C pz 14 0.161475 2 N pz Vector 5 Occ=2.000000D+00 E=-4.160291D-01 MO Center= -2.7D-01, 1.7D-01, -5.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.488877 2 N s 6 -0.376920 1 C s 12 -0.308218 2 N px 16 -0.254240 2 N px 5 -0.206548 1 C pz 13 0.170511 2 N py 20 0.163286 3 H s Vector 6 Occ=2.000000D+00 E=-3.707970D-01 MO Center= -5.1D-02, 4.3D-02, -6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.351350 2 N py 17 0.335630 2 N py 4 0.289196 1 C py 8 0.256211 1 C py 12 0.195123 2 N px 16 0.186393 2 N px 3 0.160606 1 C px Vector 7 Occ=2.000000D+00 E=-3.292056D-01 MO Center= 2.3D-01, -1.1D-01, -5.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.488818 1 C s 3 0.332328 1 C px 18 0.316404 2 N pz 14 0.310816 2 N pz 12 -0.187628 2 N px 4 -0.185007 1 C py 7 0.177794 1 C px 16 -0.168016 2 N px Vector 8 Occ=0.000000D+00 E=-1.028428D-01 MO Center= -4.3D-02, 3.3D-02, -6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.633610 3 H s 6 -0.505657 1 C s 18 0.444913 2 N pz 14 0.352699 2 N pz 19 0.248403 3 H s 16 0.200843 2 N px 12 0.168032 2 N px Vector 9 Occ=0.000000D+00 E= 1.521324D-02 MO Center= 1.7D-01, -8.0D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575322 1 C py 17 -0.508134 2 N py 4 0.367469 1 C py 13 -0.337864 2 N py 7 0.319506 1 C px 16 -0.282193 2 N px 3 0.204074 1 C px 12 -0.187633 2 N px Vector 10 Occ=0.000000D+00 E= 6.972057D-02 MO Center= 2.0D-01, -1.1D-01, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.063242 3 H s 9 0.879558 1 C pz 6 -0.517861 1 C s 5 0.433811 1 C pz 18 -0.353540 2 N pz 7 0.272485 1 C px 14 -0.174532 2 N pz Vector 11 Occ=0.000000D+00 E= 3.609831D-01 MO Center= 5.9D-01, -3.2D-01, -4.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.282322 2 N s 6 2.267985 1 C s 7 -1.665118 1 C px 8 0.931825 1 C py 16 -0.911299 2 N px 9 0.717388 1 C pz 20 -0.565027 3 H s 17 0.510415 2 N py 18 0.436989 2 N pz 12 -0.165910 2 N px Vector 12 Occ=0.000000D+00 E= 7.029202D-01 MO Center= 5.6D-01, -3.0D-01, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933072 1 C py 4 0.916505 1 C py 7 -0.518183 1 C px 3 0.508982 1 C px Vector 13 Occ=0.000000D+00 E= 7.440801D-01 MO Center= 6.5D-01, -3.5D-01, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.113448 1 C pz 20 0.913129 3 H s 5 -0.786817 1 C pz 7 0.594984 1 C px 3 -0.568363 1 C px 19 -0.332028 3 H s 8 -0.319407 1 C py 4 0.307855 1 C py 2 -0.154219 1 C s 16 -0.154922 2 N px Vector 14 Occ=0.000000D+00 E= 8.051026D-01 MO Center= 2.8D-01, -1.4D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.876267 1 C s 3 0.811146 1 C px 5 -0.655574 1 C pz 16 0.609610 2 N px 9 0.504761 1 C pz 20 0.488575 3 H s 4 -0.456958 1 C py 15 0.414972 2 N s 18 -0.357280 2 N pz 17 -0.342083 2 N py Vector 15 Occ=0.000000D+00 E= 8.692283D-01 MO Center= 5.9D-02, -3.0D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.187424 3 H s 20 -0.922135 3 H s 15 0.645015 2 N s 7 0.521442 1 C px 18 -0.425125 2 N pz 16 0.401073 2 N px 6 -0.319930 1 C s 5 -0.316156 1 C pz 8 -0.286919 1 C py 9 0.269325 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091396D+00 MO Center= -4.1D-01, 2.5D-01, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.139448 2 N pz 14 -1.014736 2 N pz 6 0.384591 1 C s 9 -0.340374 1 C pz 7 -0.293887 1 C px 16 0.223224 2 N px 2 -0.217097 1 C s 12 -0.193934 2 N px 15 -0.178128 2 N s 8 0.159842 1 C py Vector 17 Occ=0.000000D+00 E= 1.108486D+00 MO Center= -4.4D-01, 2.6D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.035463 2 N py 13 -0.906999 2 N py 16 0.575047 2 N px 12 -0.503704 2 N px 8 -0.404558 1 C py 7 -0.224672 1 C px center of mass -------------- x = 0.00825949 y = 0.02149032 z = -0.27758100 moments of inertia (a.u.) ------------------ 19.739754439131 11.736264214629 10.872132352013 11.736264214629 34.100289482230 -6.168086834304 10.872132352013 -6.168086834304 27.518106759197 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.007083 -0.059676 -0.059676 0.112270 1 0 1 0 -0.003085 -0.146340 -0.146340 0.289594 1 0 0 1 -0.709263 2.252256 2.252256 -5.213775 2 2 0 0 -9.901864 -10.185705 -10.185705 10.469545 2 1 1 0 0.582766 3.223943 3.223943 -5.865119 2 1 0 1 0.799470 3.132290 3.132290 -5.465110 2 0 2 0 -9.194467 -6.244866 -6.244866 3.295265 2 0 1 1 -0.440754 -1.721862 -1.721862 3.002970 2 0 0 2 -6.473697 -9.209089 -9.209089 11.944480 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.977991 -0.521018 -0.678451 0.047036 -0.025505 0.062310 2 N -0.822084 0.487927 0.258439 -0.009872 0.005311 -0.017347 3 H -0.001088 0.000216 -2.952147 -0.037165 0.020195 -0.044963 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.808257 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 349.5 Time prior to 1st pass: 349.5 #quartets = 3.073D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7919198761 -1.16D+02 1.51D-03 5.98D-04 349.6 d= 0,ls=0.0,diis 2 -92.7920619850 -1.42D-04 1.50D-04 9.34D-06 349.7 d= 0,ls=0.0,diis 3 -92.7920637242 -1.74D-06 1.06D-04 3.85D-06 349.7 d= 0,ls=0.0,diis 4 -92.7920635525 1.72D-07 5.94D-05 5.74D-06 349.7 d= 0,ls=0.0,diis 5 -92.7920641960 -6.43D-07 9.70D-06 5.74D-08 349.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.7920642042 -8.21D-09 2.63D-06 2.33D-09 349.8 d= 0,ls=0.0,diis 7 -92.7920642047 -5.05D-10 5.35D-07 3.40D-11 349.9 Total DFT energy = -92.792064204691 One electron energy = -169.625122928232 Coulomb energy = 66.514321645380 Exchange-Corr. energy = -12.431370849439 Nuclear repulsion energy = 22.750107927601 Numeric. integr. density = 14.000000418939 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431828D+01 MO Center= -4.5D-01, 2.7D-01, 4.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984658 2 N s Vector 2 Occ=2.000000D+00 E=-1.019928D+01 MO Center= 5.7D-01, -3.0D-01, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984826 1 C s Vector 3 Occ=2.000000D+00 E=-9.757409D-01 MO Center= -5.6D-02, 4.7D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.539078 2 N s 10 -0.190904 2 N s 11 0.189731 2 N s 3 -0.176372 1 C px 2 0.165490 1 C s 12 0.155686 2 N px Vector 4 Occ=2.000000D+00 E=-4.893085D-01 MO Center= 7.4D-02, -3.0D-02, -5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.496093 2 N s 6 -0.377428 1 C s 5 0.242438 1 C pz 20 -0.235032 3 H s 19 -0.219763 3 H s 14 0.199137 2 N pz 9 0.174840 1 C pz 18 0.163141 2 N pz Vector 5 Occ=2.000000D+00 E=-4.297653D-01 MO Center= -2.7D-01, 1.6D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.506716 2 N s 6 -0.419247 1 C s 12 -0.291523 2 N px 16 -0.226396 2 N px 20 0.184809 3 H s 5 -0.178620 1 C pz 13 0.160825 2 N py 2 -0.153957 1 C s Vector 6 Occ=2.000000D+00 E=-3.719506D-01 MO Center= -5.2D-02, 4.5D-02, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.355174 2 N py 17 0.344687 2 N py 4 0.283166 1 C py 8 0.249566 1 C py 12 0.197472 2 N px 16 0.191642 2 N px 3 0.157436 1 C px Vector 7 Occ=2.000000D+00 E=-3.234393D-01 MO Center= 3.4D-01, -1.7D-01, -9.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573286 1 C s 3 0.341056 1 C px 18 0.253512 2 N pz 12 -0.236506 2 N px 14 0.235815 2 N pz 16 -0.227468 2 N px 4 -0.189760 1 C py 7 0.163561 1 C px Vector 8 Occ=0.000000D+00 E=-1.040095D-01 MO Center= -9.2D-02, 5.9D-02, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.712873 3 H s 18 0.477044 2 N pz 6 -0.421027 1 C s 14 0.374418 2 N pz 19 0.267205 3 H s Vector 9 Occ=0.000000D+00 E= 1.144521D-02 MO Center= 2.1D-01, -1.0D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.569574 1 C py 17 -0.495609 2 N py 4 0.375088 1 C py 13 -0.334245 2 N py 7 0.316676 1 C px 16 -0.275552 2 N px 3 0.208544 1 C px 12 -0.185835 2 N px Vector 10 Occ=0.000000D+00 E= 3.134496D-02 MO Center= 2.9D-01, -1.5D-01, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.817446 1 C pz 20 0.772248 3 H s 5 0.460422 1 C pz 18 -0.380139 2 N pz 6 -0.333854 1 C s 14 -0.213875 2 N pz 7 0.193120 1 C px Vector 11 Occ=0.000000D+00 E= 3.696678D-01 MO Center= 6.2D-01, -3.3D-01, -3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.230312 2 N s 6 2.204192 1 C s 7 -1.743757 1 C px 16 -0.980289 2 N px 8 0.974170 1 C py 20 -0.556423 3 H s 17 0.547709 2 N py 9 0.425091 1 C pz 18 0.244403 2 N pz 12 -0.191587 2 N px Vector 12 Occ=0.000000D+00 E= 7.049877D-01 MO Center= 6.2D-01, -3.3D-01, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932783 1 C py 4 0.914979 1 C py 7 -0.518615 1 C px 3 0.508716 1 C px Vector 13 Occ=0.000000D+00 E= 7.323473D-01 MO Center= 5.2D-01, -2.8D-01, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.096152 1 C pz 20 1.032293 3 H s 5 -0.817133 1 C pz 19 -0.505696 3 H s 3 -0.435042 1 C px 7 0.417734 1 C px 4 0.232912 1 C py 8 -0.220228 1 C py 16 -0.174614 2 N px Vector 14 Occ=0.000000D+00 E= 7.888150D-01 MO Center= 3.5D-01, -1.8D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.832822 1 C px 6 -0.731039 1 C s 16 0.652094 2 N px 5 -0.616469 1 C pz 9 0.537420 1 C pz 15 0.475343 2 N s 4 -0.469801 1 C py 17 -0.366070 2 N py 18 -0.320367 2 N pz 7 -0.214203 1 C px Vector 15 Occ=0.000000D+00 E= 8.580777D-01 MO Center= 2.7D-01, -1.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.106266 3 H s 20 -0.960728 3 H s 7 0.594653 1 C px 15 0.468973 2 N s 18 -0.365368 2 N pz 3 -0.352259 1 C px 8 -0.327218 1 C py 9 0.309972 1 C pz 5 -0.279235 1 C pz 2 -0.233302 1 C s Vector 16 Occ=0.000000D+00 E= 1.084128D+00 MO Center= -3.6D-01, 2.2D-01, 2.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.045605 2 N pz 14 0.967084 2 N pz 6 -0.567973 1 C s 2 0.542045 1 C s 9 0.358736 1 C pz 16 -0.227975 2 N px 7 0.184715 1 C px 12 0.152649 2 N px Vector 17 Occ=0.000000D+00 E= 1.102216D+00 MO Center= -4.5D-01, 2.7D-01, 4.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032366 2 N py 13 -0.905691 2 N py 16 0.573985 2 N px 12 -0.503554 2 N px 8 -0.404146 1 C py 7 -0.224699 1 C px center of mass -------------- x = 0.04321717 y = 0.00481912 z = -0.30037088 moments of inertia (a.u.) ------------------ 17.202358739903 13.431726781361 7.353734827606 13.431726781361 33.701730974596 -4.194872534999 7.353734827606 -4.194872534999 31.527137523401 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.035633 -0.310017 -0.310017 0.584401 1 0 1 0 0.012354 -0.026075 -0.026075 0.064505 1 0 0 1 -0.679770 2.420698 2.420698 -5.521167 2 2 0 0 -10.287216 -11.158987 -11.158987 12.030757 2 1 1 0 0.741574 3.726986 3.726986 -6.712399 2 1 0 1 0.615920 2.233170 2.233170 -3.850420 2 0 2 0 -9.379090 -6.567979 -6.567979 3.756867 2 0 1 1 -0.334498 -1.205878 -1.205878 2.077259 2 0 0 2 -6.247735 -8.316616 -8.316616 10.385498 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.082980 -0.575694 -0.520839 0.035088 -0.018970 0.049054 2 N -0.844620 0.502611 0.079396 -0.011251 0.006281 0.002359 3 H -0.001134 0.000387 -2.951903 -0.023837 0.012689 -0.051413 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.792064 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 350.1 Time prior to 1st pass: 350.1 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301153 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606023 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7847403175 -1.15D+02 1.60D-03 6.28D-04 350.3 d= 0,ls=0.0,diis 2 -92.7848964842 -1.56D-04 1.43D-04 1.02D-05 350.3 d= 0,ls=0.0,diis 3 -92.7848988213 -2.34D-06 5.05D-05 6.12D-07 350.3 d= 0,ls=0.0,diis 4 -92.7848989009 -7.95D-08 2.22D-05 2.15D-07 350.4 d= 0,ls=0.0,diis 5 -92.7848989328 -3.20D-08 8.04D-06 4.71D-08 350.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7848989369 -4.10D-09 3.25D-06 1.43D-08 350.4 d= 0,ls=0.0,diis 7 -92.7848989386 -1.72D-09 6.90D-07 5.94D-11 350.5 Total DFT energy = -92.784898938640 One electron energy = -169.265731248786 Coulomb energy = 66.322483959127 Exchange-Corr. energy = -12.420395461158 Nuclear repulsion energy = 22.578743812177 Numeric. integr. density = 14.000000717030 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432191D+01 MO Center= -4.4D-01, 2.6D-01, -5.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984626 2 N s Vector 2 Occ=2.000000D+00 E=-1.020307D+01 MO Center= 6.2D-01, -3.3D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984788 1 C s Vector 3 Occ=2.000000D+00 E=-9.785502D-01 MO Center= -3.6D-02, 3.7D-02, -1.8D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.548149 2 N s 10 -0.191524 2 N s 11 0.188302 2 N s 3 -0.177205 1 C px 2 0.162431 1 C s 12 0.160091 2 N px Vector 4 Occ=2.000000D+00 E=-4.725549D-01 MO Center= 4.8D-02, -1.4D-02, -5.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.413830 2 N s 6 -0.274809 1 C s 20 -0.268837 3 H s 14 0.247737 2 N pz 5 0.243159 1 C pz 18 0.222119 2 N pz 19 -0.220974 3 H s 9 0.184254 1 C pz Vector 5 Occ=2.000000D+00 E=-4.452804D-01 MO Center= -2.6D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.579305 2 N s 6 -0.495186 1 C s 12 -0.273467 2 N px 16 -0.195643 2 N px 2 -0.173290 1 C s 20 0.164475 3 H s 13 0.150755 2 N py Vector 6 Occ=2.000000D+00 E=-3.721187D-01 MO Center= -4.1D-02, 4.1D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.357171 2 N py 17 0.351486 2 N py 4 0.279039 1 C py 8 0.244910 1 C py 12 0.198908 2 N px 16 0.195742 2 N px 3 0.155395 1 C px Vector 7 Occ=2.000000D+00 E=-3.186805D-01 MO Center= 4.4D-01, -2.3D-01, -7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.627282 1 C s 3 0.344991 1 C px 12 -0.268093 2 N px 16 -0.267771 2 N px 4 -0.191772 1 C py 18 0.175092 2 N pz 7 0.155641 1 C px 14 0.153747 2 N pz 13 0.151234 2 N py 17 0.151322 2 N py Vector 8 Occ=0.000000D+00 E=-9.727094D-02 MO Center= -9.5D-02, 5.9D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.817519 3 H s 18 0.467824 2 N pz 14 0.357950 2 N pz 6 -0.332422 1 C s 19 0.285815 3 H s 15 -0.211220 2 N s Vector 9 Occ=0.000000D+00 E= 2.252349D-03 MO Center= 3.5D-01, -1.8D-01, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.759596 1 C pz 5 0.470797 1 C pz 20 0.461482 3 H s 18 -0.437854 2 N pz 14 -0.272451 2 N pz 6 -0.187755 1 C s Vector 10 Occ=0.000000D+00 E= 8.577257D-03 MO Center= 2.5D-01, -1.2D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.564050 1 C py 17 -0.486490 2 N py 4 0.381057 1 C py 13 -0.331099 2 N py 7 0.314119 1 C px 16 -0.270924 2 N px 3 0.212210 1 C px 12 -0.184388 2 N px Vector 11 Occ=0.000000D+00 E= 3.753081D-01 MO Center= 6.4D-01, -3.4D-01, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.179005 2 N s 6 2.117967 1 C s 7 -1.765846 1 C px 16 -1.016922 2 N px 8 0.985317 1 C py 17 0.566912 2 N py 20 -0.475206 3 H s 12 -0.208329 2 N px 9 0.152865 1 C pz Vector 12 Occ=0.000000D+00 E= 7.068921D-01 MO Center= 6.6D-01, -3.5D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932731 1 C py 4 0.913323 1 C py 7 -0.519435 1 C px 3 0.508626 1 C px Vector 13 Occ=0.000000D+00 E= 7.211555D-01 MO Center= 4.1D-01, -2.2D-01, -5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.098735 3 H s 9 0.967669 1 C pz 5 -0.734920 1 C pz 19 -0.630056 3 H s 3 -0.439122 1 C px 7 0.355987 1 C px 16 -0.257744 2 N px 4 0.235306 1 C py 15 -0.187965 2 N s 8 -0.186083 1 C py Vector 14 Occ=0.000000D+00 E= 7.647773D-01 MO Center= 4.6D-01, -2.4D-01, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.739056 1 C pz 5 -0.709999 1 C pz 3 0.705525 1 C px 16 0.549681 2 N px 6 -0.507834 1 C s 15 0.405634 2 N s 4 -0.401829 1 C py 19 0.330956 3 H s 17 -0.309361 2 N py 18 -0.258209 2 N pz Vector 15 Occ=0.000000D+00 E= 8.568905D-01 MO Center= 3.8D-01, -2.0D-01, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.956865 3 H s 20 -0.899311 3 H s 3 -0.571424 1 C px 7 0.560777 1 C px 18 -0.361315 2 N pz 4 0.314927 1 C py 15 0.316380 2 N s 8 -0.308515 1 C py 9 0.300716 1 C pz 6 0.279708 1 C s Vector 16 Occ=0.000000D+00 E= 1.084691D+00 MO Center= -2.0D-01, 1.3D-01, -1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933646 2 N pz 14 -0.869078 2 N pz 2 -0.841447 1 C s 6 0.773144 1 C s 9 -0.338516 1 C pz 20 -0.207797 3 H s 16 0.206085 2 N px 19 0.191080 3 H s Vector 17 Occ=0.000000D+00 E= 1.097813D+00 MO Center= -4.4D-01, 2.6D-01, -5.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.028989 2 N py 13 -0.904895 2 N py 16 0.573045 2 N px 12 -0.503936 2 N px 8 -0.403127 1 C py 7 -0.224499 1 C px center of mass -------------- x = 0.08844546 y = -0.01651230 z = -0.31989653 moments of inertia (a.u.) ------------------ 15.741703424898 14.486244576621 2.975315202381 14.486244576621 33.597571886250 -1.753131778844 2.975315202381 -1.753131778844 34.034644782149 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.044627 -0.619880 -0.619880 1.195133 1 0 1 0 0.016321 0.119953 0.119953 -0.223584 1 0 0 1 -0.678845 2.552857 2.552857 -5.784559 2 2 0 0 -10.574198 -11.825705 -11.825705 13.077213 2 1 1 0 0.864777 4.063493 4.063493 -7.262208 2 1 0 1 0.314229 1.091120 1.091120 -1.868012 2 0 2 0 -9.508532 -6.778263 -6.778263 4.047994 2 0 1 1 -0.162468 -0.554948 -0.554948 0.947428 2 0 0 2 -6.043475 -7.787136 -7.787136 9.530797 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.170789 -0.619669 -0.351934 0.022281 -0.012024 0.030607 2 N -0.832615 0.499150 -0.103017 -0.015382 0.008895 0.026188 3 H -0.001292 0.000380 -2.951841 -0.006899 0.003128 -0.056795 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.784899 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 350.7 Time prior to 1st pass: 350.7 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301151 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606013 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7874442169 -1.15D+02 1.62D-03 6.23D-04 350.9 d= 0,ls=0.0,diis 2 -92.7876024581 -1.58D-04 1.57D-04 1.15D-05 351.0 d= 0,ls=0.0,diis 3 -92.7876045468 -2.09D-06 9.76D-05 4.53D-06 351.0 d= 0,ls=0.0,diis 4 -92.7876046069 -6.02D-08 5.66D-05 4.34D-06 351.0 d= 0,ls=0.0,diis 5 -92.7876050763 -4.69D-07 1.37D-05 1.15D-07 351.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7876050934 -1.71D-08 3.08D-06 3.05D-09 351.1 d= 0,ls=0.0,diis 7 -92.7876050941 -6.83D-10 6.62D-07 4.75D-11 351.1 Total DFT energy = -92.787605094105 One electron energy = -169.113623627560 Coulomb energy = 66.246818582572 Exchange-Corr. energy = -12.419652480140 Nuclear repulsion energy = 22.498852431023 Numeric. integr. density = 14.000000422037 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432084D+01 MO Center= -4.2D-01, 2.5D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.020604D+01 MO Center= 6.5D-01, -3.4D-01, -9.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984743 1 C s Vector 3 Occ=2.000000D+00 E=-9.783919D-01 MO Center= -1.2D-02, 2.6D-02, -2.1D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557465 2 N s 10 -0.192375 2 N s 11 0.186868 2 N s 3 -0.173685 1 C px 2 0.160017 1 C s 12 0.160729 2 N px Vector 4 Occ=2.000000D+00 E=-4.714571D-01 MO Center= -9.9D-02, 6.9D-02, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.306769 3 H s 14 0.296848 2 N pz 18 0.277315 2 N pz 19 -0.216788 3 H s 6 0.211034 1 C s 5 0.202417 1 C pz 15 -0.153186 2 N s Vector 5 Occ=2.000000D+00 E=-4.483212D-01 MO Center= -1.1D-01, 7.8D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.684800 2 N s 6 -0.526211 1 C s 12 -0.210270 2 N px 2 -0.158822 1 C s 10 -0.153629 2 N s Vector 6 Occ=2.000000D+00 E=-3.708591D-01 MO Center= -2.1D-02, 3.2D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.357034 2 N py 17 0.355837 2 N py 4 0.277097 1 C py 8 0.242364 1 C py 12 0.199351 2 N px 16 0.198683 2 N px 3 0.154716 1 C px Vector 7 Occ=2.000000D+00 E=-3.155141D-01 MO Center= 5.0D-01, -2.6D-01, -2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.652426 1 C s 3 0.341483 1 C px 16 -0.287959 2 N px 12 -0.282933 2 N px 4 -0.189519 1 C py 17 0.162199 2 N py 13 0.159101 2 N py 7 0.150576 1 C px Vector 8 Occ=0.000000D+00 E=-8.635754D-02 MO Center= 1.4D-02, -2.2D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.901852 3 H s 18 0.376206 2 N pz 15 -0.310732 2 N s 19 0.296368 3 H s 9 0.285192 1 C pz 14 0.275727 2 N pz 6 -0.249451 1 C s 5 0.221705 1 C pz Vector 9 Occ=0.000000D+00 E=-1.070386D-02 MO Center= 3.1D-01, -1.5D-01, -7.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.675593 1 C pz 18 -0.544155 2 N pz 5 0.434055 1 C pz 14 -0.354508 2 N pz Vector 10 Occ=0.000000D+00 E= 6.972343D-03 MO Center= 2.9D-01, -1.4D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.559371 1 C py 17 -0.481791 2 N py 4 0.384859 1 C py 13 -0.328373 2 N py 7 0.312326 1 C px 16 -0.269008 2 N px 3 0.214886 1 C px 12 -0.183347 2 N px Vector 11 Occ=0.000000D+00 E= 3.776658D-01 MO Center= 6.5D-01, -3.4D-01, -5.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.133274 2 N s 6 2.034923 1 C s 7 -1.741317 1 C px 16 -1.019856 2 N px 8 0.970669 1 C py 17 0.567314 2 N py 20 -0.367858 3 H s 12 -0.211944 2 N px Vector 12 Occ=0.000000D+00 E= 7.086110D-01 MO Center= 7.0D-01, -3.7D-01, -9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932965 1 C py 4 0.911631 1 C py 7 -0.520919 1 C px 3 0.509007 1 C px Vector 13 Occ=0.000000D+00 E= 7.135509D-01 MO Center= 3.2D-01, -1.7D-01, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.126531 3 H s 9 0.764431 1 C pz 19 -0.720839 3 H s 5 -0.588560 1 C pz 3 -0.517997 1 C px 7 0.402912 1 C px 16 -0.332666 2 N px 4 0.280771 1 C py 8 -0.213989 1 C py 15 -0.209456 2 N s Vector 14 Occ=0.000000D+00 E= 7.456055D-01 MO Center= 6.1D-01, -3.2D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.934700 1 C pz 5 -0.830344 1 C pz 3 0.575044 1 C px 16 0.380984 2 N px 4 -0.332993 1 C py 6 -0.321263 1 C s 19 0.266923 3 H s 15 0.260584 2 N s 7 -0.224215 1 C px 17 -0.215256 2 N py Vector 15 Occ=0.000000D+00 E= 8.588026D-01 MO Center= 3.5D-01, -1.8D-01, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.876742 3 H s 19 0.868190 3 H s 3 -0.640702 1 C px 7 0.476065 1 C px 18 -0.398515 2 N pz 4 0.353824 1 C py 6 0.346450 1 C s 5 -0.272623 1 C pz 9 0.263781 1 C pz 8 -0.262026 1 C py Vector 16 Occ=0.000000D+00 E= 1.088819D+00 MO Center= 3.0D-02, 3.4D-03, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.092865 1 C s 6 -0.966729 1 C s 18 -0.802562 2 N pz 14 0.737258 2 N pz 9 0.296247 1 C pz 20 0.238805 3 H s 19 -0.224001 3 H s 16 -0.172461 2 N px Vector 17 Occ=0.000000D+00 E= 1.095784D+00 MO Center= -4.2D-01, 2.5D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.025259 2 N py 13 -0.904759 2 N py 16 0.572457 2 N px 12 -0.505175 2 N px 8 -0.401002 1 C py 7 -0.223899 1 C px center of mass -------------- x = 0.13660669 y = -0.03898023 z = -0.33704904 moments of inertia (a.u.) ------------------ 15.484174146499 14.794289674025 -1.831948154866 14.794289674025 33.780475650194 0.919006936952 -1.831948154866 0.919006936952 34.790719646342 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.028033 -0.936709 -0.936709 1.845386 1 0 1 0 0.005580 0.266225 0.266225 -0.526871 1 0 0 1 -0.701939 2.656976 2.656976 -6.015891 2 2 0 0 -10.699390 -12.111106 -12.111106 13.522822 2 1 1 0 0.921822 4.195149 4.195149 -7.468476 2 1 0 1 -0.055221 -0.175636 -0.175636 0.296052 2 0 2 0 -9.558682 -6.851227 -6.851227 4.143771 2 0 1 1 0.046360 0.164569 0.164569 -0.282777 2 0 0 2 -5.902287 -7.688627 -7.688627 9.474968 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.232960 -0.648817 -0.175909 0.015332 -0.008371 0.013208 2 N -0.792976 0.480772 -0.286953 -0.024212 0.014213 0.048364 3 H -0.001544 0.000631 -2.951764 0.008879 -0.005841 -0.061572 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.787605 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 351.3 Time prior to 1st pass: 351.3 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301151 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606013 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7982599613 -1.15D+02 1.60D-03 6.00D-04 352.1 d= 0,ls=0.0,diis 2 -92.7984124009 -1.52D-04 2.00D-04 1.45D-05 352.2 d= 0,ls=0.0,diis 3 -92.7984130292 -6.28D-07 1.48D-04 2.08D-05 352.2 d= 0,ls=0.0,diis 4 -92.7984148494 -1.82D-06 6.12D-05 4.00D-06 352.3 d= 0,ls=0.0,diis 5 -92.7984152996 -4.50D-07 1.42D-05 1.13D-07 352.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7984153181 -1.85D-08 2.89D-06 2.42D-09 352.3 d= 0,ls=0.0,diis 7 -92.7984153187 -5.67D-10 6.21D-07 4.13D-11 352.4 Total DFT energy = -92.798415318672 One electron energy = -169.112230328044 Coulomb energy = 66.255835289634 Exchange-Corr. energy = -12.425836461799 Nuclear repulsion energy = 22.483816181538 Numeric. integr. density = 14.000000633929 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431660D+01 MO Center= -3.8D-01, 2.4D-01, -2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984666 2 N s Vector 2 Occ=2.000000D+00 E=-1.020786D+01 MO Center= 6.7D-01, -3.5D-01, 2.7D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984701 1 C s Vector 3 Occ=2.000000D+00 E=-9.746244D-01 MO Center= 1.5D-02, 1.3D-02, -2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.568064 2 N s 10 -0.193732 2 N s 11 0.185891 2 N s 3 -0.165756 1 C px 2 0.157846 1 C s 12 0.157314 2 N px Vector 4 Occ=2.000000D+00 E=-4.926826D-01 MO Center= -1.4D-01, 9.4D-02, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339182 1 C s 15 -0.305157 2 N s 14 0.295968 2 N pz 20 -0.272029 3 H s 18 0.261849 2 N pz 19 -0.203305 3 H s 12 0.159454 2 N px Vector 5 Occ=2.000000D+00 E=-4.328230D-01 MO Center= -3.6D-02, 4.0D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605284 2 N s 6 -0.445794 1 C s 12 -0.191675 2 N px 14 0.166461 2 N pz 18 0.155638 2 N pz 5 0.153322 1 C pz 16 -0.152240 2 N px Vector 6 Occ=2.000000D+00 E=-3.681727D-01 MO Center= 3.6D-03, 2.1D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.359603 2 N py 13 0.356085 2 N py 4 0.275616 1 C py 8 0.240229 1 C py 16 0.201558 2 N px 12 0.199586 2 N px 3 0.154481 1 C px Vector 7 Occ=2.000000D+00 E=-3.135489D-01 MO Center= 5.4D-01, -2.7D-01, 5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.663252 1 C s 3 0.326480 1 C px 16 -0.293705 2 N px 12 -0.284255 2 N px 4 -0.180694 1 C py 17 0.165221 2 N py 13 0.159628 2 N py Vector 8 Occ=0.000000D+00 E=-8.033002D-02 MO Center= 2.2D-01, -1.1D-01, -9.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.841930 3 H s 9 0.443688 1 C pz 15 -0.371669 2 N s 5 0.347091 1 C pz 19 0.278200 3 H s 18 0.210445 2 N pz 6 -0.174436 1 C s Vector 9 Occ=0.000000D+00 E=-5.317301D-04 MO Center= 1.7D-01, -7.4D-02, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.640940 2 N pz 9 -0.538975 1 C pz 20 0.416983 3 H s 14 0.409016 2 N pz 5 -0.329347 1 C pz 15 -0.245731 2 N s 16 -0.151137 2 N px Vector 10 Occ=0.000000D+00 E= 6.064380D-03 MO Center= 3.1D-01, -1.5D-01, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.556052 1 C py 17 -0.479311 2 N py 4 0.387256 1 C py 13 -0.324976 2 N py 7 0.311667 1 C px 16 -0.268652 2 N px 3 0.217056 1 C px 12 -0.182148 2 N px Vector 11 Occ=0.000000D+00 E= 3.778073D-01 MO Center= 6.4D-01, -3.3D-01, 4.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.085373 2 N s 6 1.963273 1 C s 7 -1.676369 1 C px 16 -0.989690 2 N px 8 0.933636 1 C py 17 0.549254 2 N py 9 -0.370421 1 C pz 18 -0.339320 2 N pz 20 -0.276812 3 H s 12 -0.203015 2 N px Vector 12 Occ=0.000000D+00 E= 7.108704D-01 MO Center= 7.2D-01, -3.8D-01, 1.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933089 1 C py 4 0.910103 1 C py 7 -0.522991 1 C px 3 0.510106 1 C px Vector 13 Occ=0.000000D+00 E= 7.131725D-01 MO Center= 3.2D-01, -1.7D-01, -7.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.068369 3 H s 19 -0.746097 3 H s 3 -0.608153 1 C px 9 0.573855 1 C pz 7 0.503634 1 C px 5 -0.447994 1 C pz 16 -0.354620 2 N px 4 0.333646 1 C py 8 -0.273036 1 C py 17 0.200087 2 N py Vector 14 Occ=0.000000D+00 E= 7.347783D-01 MO Center= 7.0D-01, -3.7D-01, 3.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.040362 1 C pz 5 -0.912400 1 C pz 3 0.467242 1 C px 4 -0.276584 1 C py 7 -0.262565 1 C px 16 0.216656 2 N px 6 -0.189314 1 C s 8 0.163923 1 C py Vector 15 Occ=0.000000D+00 E= 8.610203D-01 MO Center= 2.8D-01, -1.4D-01, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.907591 3 H s 19 0.847729 3 H s 3 -0.635105 1 C px 18 -0.432068 2 N pz 7 0.380656 1 C px 6 0.357394 1 C s 4 0.351345 1 C py 12 -0.304077 2 N px 5 -0.287464 1 C pz 14 0.267766 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092540D+00 MO Center= 2.5D-01, -1.2D-01, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.280827 1 C s 6 -1.151069 1 C s 18 -0.661536 2 N pz 14 0.592478 2 N pz 20 0.254417 3 H s 9 0.251749 1 C pz 19 -0.240970 3 H s 15 0.155010 2 N s Vector 17 Occ=0.000000D+00 E= 1.094975D+00 MO Center= -3.9D-01, 2.4D-01, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020810 2 N py 13 -0.905055 2 N py 16 0.572164 2 N px 12 -0.507283 2 N px 8 -0.397264 1 C py 7 -0.222665 1 C px center of mass -------------- x = 0.18625969 y = -0.06262624 z = -0.34895236 moments of inertia (a.u.) ------------------ 16.518672839193 14.363691041103 -6.588468041695 14.363691041103 34.341102676613 3.555520792796 -6.588468041695 3.555520792796 33.809537054620 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.001627 -1.258727 -1.258727 2.515826 1 0 1 0 -0.011064 0.417519 0.417519 -0.846102 1 0 0 1 -0.743716 2.716355 2.716355 -6.176427 2 2 0 0 -10.650876 -12.013297 -12.013297 13.375719 2 1 1 0 0.902693 4.120788 4.120788 -7.338883 2 1 0 1 -0.430182 -1.424248 -1.424248 2.418314 2 0 2 0 -9.530202 -6.789820 -6.789820 4.049438 2 0 1 1 0.257040 0.870232 0.870232 -1.483423 2 0 0 2 -5.850619 -8.040018 -8.040018 10.229418 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.269120 -0.663859 0.005459 0.018449 -0.010310 0.001875 2 N -0.728180 0.448041 -0.465331 -0.039435 0.023121 0.063161 3 H -0.001637 0.000768 -2.951865 0.020986 -0.012810 -0.065035 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.798415 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 352.6 Time prior to 1st pass: 352.6 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301151 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606013 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8143116424 -1.15D+02 1.53D-03 5.55D-04 353.0 d= 0,ls=0.0,diis 2 -92.8144499667 -1.38D-04 2.76D-04 2.11D-05 353.0 d= 0,ls=0.0,diis 3 -92.8144470503 2.92D-06 2.14D-04 5.91D-05 353.1 d= 0,ls=0.0,diis 4 -92.8144530095 -5.96D-06 6.29D-05 3.33D-06 353.1 d= 0,ls=0.0,diis 5 -92.8144534151 -4.06D-07 1.38D-05 1.05D-07 353.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8144534325 -1.75D-08 2.59D-06 1.76D-09 353.2 d= 0,ls=0.0,diis 7 -92.8144534330 -4.27D-10 5.28D-07 2.97D-11 353.2 Total DFT energy = -92.814453432966 One electron energy = -169.230973525352 Coulomb energy = 66.329679869747 Exchange-Corr. energy = -12.437379328660 Nuclear repulsion energy = 22.524219551299 Numeric. integr. density = 14.000000649843 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431129D+01 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984710 2 N s Vector 2 Occ=2.000000D+00 E=-1.020767D+01 MO Center= 6.7D-01, -3.5D-01, 1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984666 1 C s Vector 3 Occ=2.000000D+00 E=-9.681821D-01 MO Center= 4.2D-02, -1.4D-04, -2.7D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580042 2 N s 10 -0.195845 2 N s 11 0.186101 2 N s 2 0.155661 1 C s 3 -0.153727 1 C px Vector 4 Occ=2.000000D+00 E=-5.193140D-01 MO Center= -1.3D-01, 8.9D-02, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.349821 1 C s 15 -0.317651 2 N s 14 0.312787 2 N pz 18 0.259581 2 N pz 20 -0.247752 3 H s 19 -0.212648 3 H s 2 0.151493 1 C s Vector 5 Occ=2.000000D+00 E=-4.168341D-01 MO Center= -5.9D-03, 2.7D-02, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555796 2 N s 6 -0.411823 1 C s 12 -0.208575 2 N px 16 -0.183292 2 N px 14 0.179539 2 N pz 18 0.171170 2 N pz Vector 6 Occ=2.000000D+00 E=-3.648674D-01 MO Center= 2.6D-02, 1.1D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.364487 2 N py 13 0.355936 2 N py 4 0.272697 1 C py 8 0.236175 1 C py 16 0.205558 2 N px 12 0.200735 2 N px 3 0.153790 1 C px Vector 7 Occ=2.000000D+00 E=-3.121351D-01 MO Center= 5.6D-01, -2.8D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.675703 1 C s 3 0.296608 1 C px 16 -0.290921 2 N px 12 -0.275546 2 N px 5 0.209176 1 C pz 4 -0.163474 1 C py 17 0.163924 2 N py 13 0.154954 2 N py Vector 8 Occ=0.000000D+00 E=-7.825295D-02 MO Center= 3.3D-01, -1.7D-01, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.705103 3 H s 9 0.495254 1 C pz 15 -0.395275 2 N s 5 0.382929 1 C pz 19 0.248168 3 H s 3 -0.160628 1 C px 7 -0.159371 1 C px Vector 9 Occ=0.000000D+00 E= 5.818200D-03 MO Center= 3.4D-01, -1.6D-01, -4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.555108 1 C py 17 -0.476718 2 N py 4 0.389057 1 C py 13 -0.319831 2 N py 7 0.313061 1 C px 16 -0.268850 2 N px 3 0.219414 1 C px 12 -0.180372 2 N px Vector 10 Occ=0.000000D+00 E= 2.716183D-02 MO Center= 1.1D-01, -4.4D-02, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755982 3 H s 18 0.672678 2 N pz 15 -0.446276 2 N s 9 -0.437973 1 C pz 14 0.401865 2 N pz 5 -0.238453 1 C pz 16 -0.211145 2 N px Vector 11 Occ=0.000000D+00 E= 3.786267D-01 MO Center= 6.2D-01, -3.2D-01, 1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.035713 2 N s 6 1.915507 1 C s 7 -1.585439 1 C px 16 -0.930400 2 N px 8 0.882737 1 C py 9 -0.626888 1 C pz 18 -0.530245 2 N pz 17 0.515075 2 N py 20 -0.237719 3 H s 12 -0.184093 2 N px Vector 12 Occ=0.000000D+00 E= 7.143470D-01 MO Center= 7.2D-01, -3.7D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932307 1 C py 4 0.908606 1 C py 7 -0.525786 1 C px 3 0.512420 1 C px Vector 13 Occ=0.000000D+00 E= 7.236736D-01 MO Center= 3.9D-01, -2.0D-01, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.876627 3 H s 3 -0.741866 1 C px 19 -0.707689 3 H s 7 0.622243 1 C px 4 0.414279 1 C py 16 -0.358666 2 N px 8 -0.345647 1 C py 9 0.290219 1 C pz 5 -0.225887 1 C pz 17 0.202528 2 N py Vector 14 Occ=0.000000D+00 E= 7.299830D-01 MO Center= 7.0D-01, -3.6D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120476 1 C pz 5 -0.996668 1 C pz 20 0.332688 3 H s 3 0.285769 1 C px 7 -0.202774 1 C px 4 -0.179275 1 C py Vector 15 Occ=0.000000D+00 E= 8.624996D-01 MO Center= 2.0D-01, -1.0D-01, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.973640 3 H s 19 0.886529 3 H s 3 -0.583198 1 C px 18 -0.432867 2 N pz 12 -0.336911 2 N px 6 0.334200 1 C s 4 0.323619 1 C py 7 0.292936 1 C px 5 -0.290720 1 C pz 14 0.249556 2 N pz Vector 16 Occ=0.000000D+00 E= 1.094134D+00 MO Center= -3.4D-01, 2.1D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.015829 2 N py 13 -0.905141 2 N py 16 0.572892 2 N px 12 -0.510467 2 N px 8 -0.392779 1 C py 7 -0.221512 1 C px Vector 17 Occ=0.000000D+00 E= 1.096493D+00 MO Center= 4.2D-01, -2.1D-01, -3.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.404449 1 C s 6 -1.300231 1 C s 18 -0.521539 2 N pz 14 0.447106 2 N pz 20 0.263201 3 H s 19 -0.258759 3 H s 9 0.221622 1 C pz 15 0.199542 2 N s center of mass -------------- x = 0.23220142 y = -0.08377626 z = -0.35015388 moments of inertia (a.u.) ------------------ 18.820731965512 13.231384957824 -10.836727628938 13.231384957824 35.276642383388 5.903150131492 -10.836727628938 5.903150131492 31.165376182416 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016380 -1.559838 -1.559838 3.136057 1 0 1 0 -0.023827 0.553882 0.553882 -1.131592 1 0 0 1 -0.802936 2.694750 2.694750 -6.192435 2 2 0 0 -10.447532 -11.540200 -11.540200 12.632868 2 1 1 0 0.814017 3.846016 3.846016 -6.878014 2 1 0 1 -0.755061 -2.538714 -2.538714 4.322367 2 0 2 0 -9.433746 -6.602824 -6.602824 3.771903 2 0 1 1 0.438913 1.497647 1.497647 -2.556382 2 0 0 2 -5.895445 -8.803282 -8.803282 11.711119 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.273726 -0.661269 0.194003 0.028371 -0.016002 -0.000090 2 N -0.643494 0.405012 -0.629217 -0.056636 0.033135 0.065733 3 H -0.001845 0.000939 -2.951931 0.028265 -0.017133 -0.065642 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.814453 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 353.4 Time prior to 1st pass: 353.4 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301151 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606013 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8321129368 -1.15D+02 1.39D-03 4.73D-04 353.9 d= 0,ls=0.0,diis 2 -92.8322267543 -1.14D-04 3.33D-04 2.71D-05 353.9 d= 0,ls=0.0,diis 3 -92.8322201440 6.61D-06 2.61D-04 9.66D-05 354.0 d= 0,ls=0.0,diis 4 -92.8322301668 -1.00D-05 6.21D-05 3.02D-06 354.0 d= 0,ls=0.0,diis 5 -92.8322305574 -3.91D-07 1.16D-05 7.14D-08 354.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8322305692 -1.18D-08 2.15D-06 1.19D-09 354.1 d= 0,ls=0.0,diis 7 -92.8322305695 -2.90D-10 3.89D-07 1.61D-11 354.1 Total DFT energy = -92.832230569527 One electron energy = -169.509809736924 Coulomb energy = 66.485272481131 Exchange-Corr. energy = -12.454568464745 Nuclear repulsion energy = 22.646875151011 Numeric. integr. density = 14.000000228484 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430597D+01 MO Center= -2.9D-01, 1.9D-01, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984731 2 N s Vector 2 Occ=2.000000D+00 E=-1.020474D+01 MO Center= 6.5D-01, -3.4D-01, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984635 1 C s Vector 3 Occ=2.000000D+00 E=-9.613295D-01 MO Center= 6.4D-02, -1.2D-02, -3.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.591422 2 N s 10 -0.198691 2 N s 11 0.188159 2 N s 2 0.153831 1 C s Vector 4 Occ=2.000000D+00 E=-5.487856D-01 MO Center= -1.1D-01, 7.9D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.331629 2 N pz 6 0.329737 1 C s 15 -0.303116 2 N s 18 0.260395 2 N pz 19 -0.226096 3 H s 20 -0.221727 3 H s 2 0.153411 1 C s Vector 5 Occ=2.000000D+00 E=-4.025797D-01 MO Center= 1.6D-02, 1.6D-02, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.506482 2 N s 6 -0.382943 1 C s 12 -0.233921 2 N px 16 -0.221273 2 N px 14 0.178172 2 N pz 18 0.171375 2 N pz Vector 6 Occ=2.000000D+00 E=-3.623304D-01 MO Center= 4.1D-02, 3.2D-03, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.370753 2 N py 13 0.357543 2 N py 4 0.268225 1 C py 8 0.229065 1 C py 16 0.210356 2 N px 12 0.202861 2 N px 3 0.152184 1 C px Vector 7 Occ=2.000000D+00 E=-3.109562D-01 MO Center= 5.7D-01, -2.9D-01, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.697555 1 C s 16 -0.280962 2 N px 5 0.268821 1 C pz 12 -0.258971 2 N px 3 0.253267 1 C px 9 0.160591 1 C pz 17 0.158610 2 N py Vector 8 Occ=0.000000D+00 E=-7.311991D-02 MO Center= 3.5D-01, -1.8D-01, -3.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.606034 3 H s 9 0.478915 1 C pz 15 -0.414561 2 N s 5 0.357407 1 C pz 3 -0.226986 1 C px 7 -0.227508 1 C px 19 0.226455 3 H s 16 0.161578 2 N px Vector 9 Occ=0.000000D+00 E= 7.258490D-03 MO Center= 3.5D-01, -1.7D-01, 9.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558208 1 C py 17 -0.474400 2 N py 4 0.390718 1 C py 7 0.316713 1 C px 13 -0.313208 2 N py 16 -0.269162 2 N px 3 0.221684 1 C px 12 -0.177706 2 N px Vector 10 Occ=0.000000D+00 E= 5.882487D-02 MO Center= 1.1D-01, -5.1D-02, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.987821 3 H s 18 0.673350 2 N pz 15 -0.631350 2 N s 9 -0.395516 1 C pz 14 0.371110 2 N pz 16 -0.256777 2 N px 5 -0.193363 1 C pz 17 0.158686 2 N py Vector 11 Occ=0.000000D+00 E= 3.836058D-01 MO Center= 6.0D-01, -3.1D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.000924 2 N s 6 1.911680 1 C s 7 -1.486942 1 C px 9 -0.888968 1 C pz 16 -0.849640 2 N px 8 0.826494 1 C py 18 -0.720467 2 N pz 17 0.468157 2 N py 20 -0.265870 3 H s 14 -0.213806 2 N pz Vector 12 Occ=0.000000D+00 E= 7.189817D-01 MO Center= 6.9D-01, -3.6D-01, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930915 1 C py 4 0.907536 1 C py 7 -0.528177 1 C px 3 0.514913 1 C px Vector 13 Occ=0.000000D+00 E= 7.273229D-01 MO Center= 6.9D-01, -3.6D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.929512 1 C pz 5 0.865853 1 C pz 3 -0.510756 1 C px 7 0.457835 1 C px 4 0.306503 1 C py 8 -0.277706 1 C py 19 -0.158174 3 H s Vector 14 Occ=0.000000D+00 E= 7.476821D-01 MO Center= 4.2D-01, -2.1D-01, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.698545 3 H s 3 0.676711 1 C px 9 -0.593327 1 C pz 19 0.589768 3 H s 5 0.578100 1 C pz 7 -0.519782 1 C px 4 -0.372790 1 C py 16 0.349364 2 N px 8 0.283458 1 C py 17 -0.194982 2 N py Vector 15 Occ=0.000000D+00 E= 8.610315D-01 MO Center= 1.2D-01, -6.0D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.052390 3 H s 19 0.978337 3 H s 3 -0.489614 1 C px 18 -0.380599 2 N pz 12 -0.342162 2 N px 6 0.279801 1 C s 4 0.272817 1 C py 5 -0.257889 1 C pz 14 0.223241 2 N pz 7 0.219435 1 C px Vector 16 Occ=0.000000D+00 E= 1.093032D+00 MO Center= -2.9D-01, 1.9D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012376 2 N py 13 -0.905205 2 N py 16 0.574398 2 N px 12 -0.513591 2 N px 8 -0.390251 1 C py 7 -0.221418 1 C px Vector 17 Occ=0.000000D+00 E= 1.103579D+00 MO Center= 5.0D-01, -2.5D-01, 8.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.488623 1 C s 6 -1.376548 1 C s 18 -0.392986 2 N pz 14 0.299794 2 N pz 19 -0.269174 3 H s 20 0.259370 3 H s 15 0.219503 2 N s 9 0.192885 1 C pz center of mass -------------- x = 0.26666954 y = -0.10073957 z = -0.33447655 moments of inertia (a.u.) ------------------ 22.155788706651 11.421354687581 -14.063479027398 11.421354687581 36.432374483167 7.673815919214 -14.063479027398 7.673815919214 26.940703950643 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.019813 -1.790793 -1.790793 3.601400 1 0 1 0 -0.028155 0.666187 0.666187 -1.360529 1 0 0 1 -0.876249 2.552160 2.552160 -5.980569 2 2 0 0 -10.127996 -10.696136 -10.696136 11.264275 2 1 1 0 0.672868 3.373032 3.373032 -6.073197 2 1 0 1 -0.977615 -3.403420 -3.403420 5.829225 2 0 2 0 -9.283351 -6.293126 -6.293126 3.302900 2 0 1 1 0.560416 1.971725 1.971725 -3.383034 2 0 0 2 -6.024969 -9.885070 -9.885070 13.745171 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.237001 -0.637296 0.390040 0.036961 -0.020849 0.006297 2 N -0.545533 0.351735 -0.766961 -0.066718 0.038921 0.055284 3 H -0.001873 0.001097 -2.952081 0.029757 -0.018072 -0.061581 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.832231 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 354.3 Time prior to 1st pass: 354.3 #quartets = 3.035D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 301151 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1606013 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8481339703 -1.16D+02 1.22D-03 3.86D-04 355.0 d= 0,ls=0.0,diis 2 -92.8482229294 -8.90D-05 3.38D-04 2.62D-05 355.1 d= 0,ls=0.0,diis 3 -92.8482154174 7.51D-06 2.63D-04 1.01D-04 355.1 d= 0,ls=0.0,diis 4 -92.8482260913 -1.07D-05 5.44D-05 2.19D-06 355.1 d= 0,ls=0.0,diis 5 -92.8482263817 -2.90D-07 9.12D-06 4.32D-08 355.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8482263886 -6.97D-09 1.73D-06 8.13D-10 355.2 d= 0,ls=0.0,diis 7 -92.8482263888 -1.94D-10 2.69D-07 8.01D-12 355.2 Total DFT energy = -92.848226388839 One electron energy = -170.016167193254 Coulomb energy = 66.754732174808 Exchange-Corr. energy = -12.477271644774 Nuclear repulsion energy = 22.890480274380 Numeric. integr. density = 13.999999828628 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430116D+01 MO Center= -2.4D-01, 1.6D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984716 2 N s Vector 2 Occ=2.000000D+00 E=-1.019856D+01 MO Center= 6.0D-01, -3.1D-01, 3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984600 1 C s Vector 3 Occ=2.000000D+00 E=-9.568458D-01 MO Center= 7.5D-02, -1.9D-02, -3.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.599438 2 N s 10 -0.201854 2 N s 11 0.192000 2 N s 2 0.153300 1 C s Vector 4 Occ=2.000000D+00 E=-5.775990D-01 MO Center= -9.6D-02, 7.0D-02, -7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.349394 2 N pz 6 0.295413 1 C s 15 -0.283565 2 N s 18 0.263669 2 N pz 19 -0.238393 3 H s 20 -0.197130 3 H s 2 0.150717 1 C s Vector 5 Occ=2.000000D+00 E=-3.911432D-01 MO Center= 1.5D-02, 1.6D-02, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.449627 2 N s 6 -0.343349 1 C s 12 -0.265375 2 N px 16 -0.263688 2 N px 14 0.165048 2 N pz 18 0.160000 2 N pz 3 -0.156680 1 C px 13 0.154432 2 N py 17 0.153376 2 N py Vector 6 Occ=2.000000D+00 E=-3.621198D-01 MO Center= 4.2D-02, 1.0D-03, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.376958 2 N py 13 0.360681 2 N py 4 0.263341 1 C py 8 0.219014 1 C py 16 0.215010 2 N px 12 0.205725 2 N px 3 0.150204 1 C px Vector 7 Occ=2.000000D+00 E=-3.096368D-01 MO Center= 5.6D-01, -2.8D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.730738 1 C s 5 0.312889 1 C pz 16 -0.259629 2 N px 12 -0.233522 2 N px 3 0.203428 1 C px 9 0.175688 1 C pz Vector 8 Occ=0.000000D+00 E=-6.239843D-02 MO Center= 3.2D-01, -1.6D-01, -2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.562930 3 H s 9 0.432841 1 C pz 15 -0.434979 2 N s 5 0.299589 1 C pz 7 -0.290296 1 C px 3 -0.283263 1 C px 16 0.214335 2 N px 19 0.213262 3 H s 8 0.173624 1 C py 4 0.167136 1 C py Vector 9 Occ=0.000000D+00 E= 1.201072D-02 MO Center= 3.4D-01, -1.7D-01, 7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.566496 1 C py 17 -0.474553 2 N py 4 0.391836 1 C py 7 0.323118 1 C px 13 -0.306217 2 N py 16 -0.270675 2 N px 3 0.223495 1 C px 12 -0.174660 2 N px Vector 10 Occ=0.000000D+00 E= 8.423776D-02 MO Center= 1.2D-01, -6.1D-02, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.143502 3 H s 15 -0.778275 2 N s 18 0.657359 2 N pz 9 -0.381600 1 C pz 14 0.336786 2 N pz 16 -0.289610 2 N px 5 -0.180617 1 C pz 17 0.177405 2 N py Vector 11 Occ=0.000000D+00 E= 3.938126D-01 MO Center= 5.7D-01, -2.9D-01, 3.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.009208 2 N s 6 1.965673 1 C s 7 -1.381582 1 C px 9 -1.171474 1 C pz 18 -0.899878 2 N pz 8 0.766254 1 C py 16 -0.751412 2 N px 17 0.411865 2 N py 20 -0.338154 3 H s 14 -0.236223 2 N pz Vector 12 Occ=0.000000D+00 E= 7.241443D-01 MO Center= 6.4D-01, -3.3D-01, 3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.928878 1 C py 4 0.906708 1 C py 7 -0.529811 1 C px 3 0.517166 1 C px Vector 13 Occ=0.000000D+00 E= 7.263587D-01 MO Center= 6.3D-01, -3.3D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.878675 1 C pz 5 0.871403 1 C pz 7 0.503682 1 C px 3 -0.499611 1 C px 8 -0.303618 1 C py 4 0.301160 1 C py 19 -0.163585 3 H s 18 0.152496 2 N pz Vector 14 Occ=0.000000D+00 E= 7.813142D-01 MO Center= 4.6D-01, -2.3D-01, 1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.778466 1 C px 5 0.639924 1 C pz 7 -0.494423 1 C px 9 -0.445197 1 C pz 4 -0.432128 1 C py 16 0.421021 2 N px 6 -0.392409 1 C s 18 0.366998 2 N pz 19 0.340666 3 H s 20 -0.285284 3 H s Vector 15 Occ=0.000000D+00 E= 8.544914D-01 MO Center= 2.8D-02, -1.1D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.123919 3 H s 19 1.115068 3 H s 12 -0.314931 2 N px 3 -0.303489 1 C px 18 -0.249308 2 N pz 2 0.232264 1 C s 14 0.221379 2 N pz 9 -0.211735 1 C pz 13 0.183745 2 N py 4 0.170985 1 C py Vector 16 Occ=0.000000D+00 E= 1.092123D+00 MO Center= -2.4D-01, 1.6D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.012553 2 N py 13 -0.905111 2 N py 16 0.577541 2 N px 12 -0.516258 2 N px 8 -0.393149 1 C py 7 -0.224244 1 C px Vector 17 Occ=0.000000D+00 E= 1.110972D+00 MO Center= -7.6D-02, 6.9D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.062342 1 C s 16 -0.907724 2 N px 12 0.645885 2 N px 17 0.510323 2 N py 18 -0.399525 2 N pz 6 -0.369240 1 C s 13 -0.364481 2 N py 9 -0.294925 1 C pz 14 0.210936 2 N pz 15 -0.158856 2 N s center of mass -------------- x = 0.26986430 y = -0.10467117 z = -0.29753863 moments of inertia (a.u.) ------------------ 26.093903934901 9.046907351366 -15.705375891011 9.046907351366 37.465896052716 8.565998243429 -15.705375891011 8.565998243429 21.373925878121 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014165 -1.815078 -1.815078 3.644321 1 0 1 0 -0.025852 0.693850 0.693850 -1.413553 1 0 0 1 -0.956296 2.262670 2.262670 -5.481636 2 2 0 0 -9.750811 -9.460268 -9.460268 9.169725 2 1 1 0 0.509152 2.706945 2.706945 -4.904737 2 1 0 1 -1.070727 -3.920689 -3.920689 6.770650 2 0 2 0 -9.105176 -5.876745 -5.876745 2.648315 2 0 1 1 0.606911 2.235241 2.235241 -3.863571 2 0 0 2 -6.210881 -11.137807 -11.137807 16.064733 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.135555 -0.581950 0.589877 0.035706 -0.020128 0.012818 2 N -0.452424 0.296725 -0.866950 -0.062409 0.036350 0.040505 3 H -0.002038 0.001076 -2.952251 0.026702 -0.016222 -0.053322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.848226 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 355.4 Time prior to 1st pass: 355.4 #quartets = 3.035D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8603284601 -1.16D+02 1.01D-03 2.79D-04 355.7 d= 0,ls=0.0,diis 2 -92.8603901233 -6.17D-05 2.94D-04 1.95D-05 355.8 d= 0,ls=0.0,diis 3 -92.8603844197 5.70D-06 2.28D-04 7.61D-05 355.8 d= 0,ls=0.0,diis 4 -92.8603924381 -8.02D-06 4.40D-05 1.35D-06 355.8 d= 0,ls=0.0,diis 5 -92.8603926197 -1.82D-07 6.82D-06 2.42D-08 355.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8603926235 -3.80D-09 1.35D-06 5.21D-10 355.9 d= 0,ls=0.0,diis 7 -92.8603926236 -1.20D-10 1.85D-07 4.04D-12 355.9 Total DFT energy = -92.860392623571 One electron energy = -170.538166583418 Coulomb energy = 67.029184658269 Exchange-Corr. energy = -12.498192398249 Nuclear repulsion energy = 23.146781699827 Numeric. integr. density = 13.999998916945 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429778D+01 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984675 2 N s Vector 2 Occ=2.000000D+00 E=-1.019164D+01 MO Center= 5.1D-01, -2.6D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984576 1 C s Vector 3 Occ=2.000000D+00 E=-9.533652D-01 MO Center= 7.0D-02, -1.9D-02, -2.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.603909 2 N s 10 -0.204757 2 N s 11 0.196488 2 N s 2 0.153739 1 C s Vector 4 Occ=2.000000D+00 E=-6.023214D-01 MO Center= -8.7D-02, 6.3D-02, -7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.363373 2 N pz 15 -0.268928 2 N s 18 0.268334 2 N pz 6 0.261149 1 C s 19 -0.246914 3 H s 20 -0.176847 3 H s Vector 5 Occ=2.000000D+00 E=-3.826616D-01 MO Center= -6.5D-04, 2.3D-02, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.383855 2 N s 16 -0.303992 2 N px 12 -0.297053 2 N px 6 -0.292543 1 C s 3 -0.179494 1 C px 17 0.176872 2 N py 13 0.172942 2 N py Vector 6 Occ=2.000000D+00 E=-3.631049D-01 MO Center= 3.1D-02, 5.4D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.382123 2 N py 13 0.364008 2 N py 4 0.258761 1 C py 16 0.219331 2 N px 8 0.208641 1 C py 12 0.208933 2 N px Vector 7 Occ=2.000000D+00 E=-3.081461D-01 MO Center= 5.1D-01, -2.6D-01, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.764459 1 C s 5 0.339927 1 C pz 16 -0.226998 2 N px 12 -0.200769 2 N px 15 -0.186576 2 N s 9 0.180936 1 C pz 3 0.153843 1 C px Vector 8 Occ=0.000000D+00 E=-4.755853D-02 MO Center= 2.5D-01, -1.2D-01, -2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.555775 3 H s 15 -0.451512 2 N s 9 0.374595 1 C pz 7 -0.345706 1 C px 3 -0.324466 1 C px 16 0.260950 2 N px 5 0.227170 1 C pz 8 0.204823 1 C py 19 0.202971 3 H s 4 0.190115 1 C py Vector 9 Occ=0.000000D+00 E= 1.780335D-02 MO Center= 3.1D-01, -1.5D-01, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575801 1 C py 17 -0.475570 2 N py 4 0.392334 1 C py 7 0.330497 1 C px 13 -0.299812 2 N py 16 -0.272966 2 N px 3 0.225191 1 C px 12 -0.172085 2 N px Vector 10 Occ=0.000000D+00 E= 9.916384D-02 MO Center= 1.2D-01, -6.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.237658 3 H s 15 -0.873048 2 N s 18 0.631834 2 N pz 9 -0.359149 1 C pz 16 -0.309005 2 N px 14 0.305338 2 N pz 17 0.188149 2 N py 5 -0.181840 1 C pz 7 0.171445 1 C px 12 -0.150428 2 N px Vector 11 Occ=0.000000D+00 E= 4.034437D-01 MO Center= 5.1D-01, -2.6D-01, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036051 1 C s 15 -2.038602 2 N s 9 -1.454416 1 C pz 7 -1.232656 1 C px 18 -1.052224 2 N pz 8 0.682687 1 C py 16 -0.635362 2 N px 20 -0.408648 3 H s 17 0.346720 2 N py 14 -0.241672 2 N pz Vector 12 Occ=0.000000D+00 E= 7.242688D-01 MO Center= 5.3D-01, -2.7D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.850383 1 C pz 9 -0.762233 1 C pz 7 0.556562 1 C px 3 -0.509160 1 C px 8 -0.332470 1 C py 4 0.306768 1 C py 19 -0.257396 3 H s 18 0.208221 2 N pz Vector 13 Occ=0.000000D+00 E= 7.289942D-01 MO Center= 5.4D-01, -2.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.926064 1 C py 4 0.905581 1 C py 7 -0.531542 1 C px 3 0.519785 1 C px Vector 14 Occ=0.000000D+00 E= 7.952850D-01 MO Center= 4.3D-01, -2.2D-01, 5.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.799548 1 C px 5 0.604681 1 C pz 6 -0.520173 1 C s 7 -0.494542 1 C px 18 0.493108 2 N pz 20 0.485817 3 H s 4 -0.448600 1 C py 16 0.412050 2 N px 19 -0.370573 3 H s 8 0.281853 1 C py Vector 15 Occ=0.000000D+00 E= 8.633017D-01 MO Center= 2.3D-02, -3.5D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.092598 3 H s 20 -0.941153 3 H s 9 -0.408647 1 C pz 6 -0.360587 1 C s 5 0.358000 1 C pz 2 0.302441 1 C s 14 0.281989 2 N pz 12 -0.250866 2 N px 16 0.221761 2 N px 15 0.178200 2 N s Vector 16 Occ=0.000000D+00 E= 1.091255D+00 MO Center= -2.0D-01, 1.3D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.014022 2 N py 13 -0.904399 2 N py 16 0.582028 2 N px 12 -0.519106 2 N px 8 -0.398468 1 C py 7 -0.228712 1 C px Vector 17 Occ=0.000000D+00 E= 1.103780D+00 MO Center= -2.6D-01, 1.7D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.052680 2 N px 12 -0.819076 2 N px 2 -0.620163 1 C s 17 -0.599475 2 N py 13 0.467687 2 N py 9 0.459461 1 C pz 18 0.277730 2 N pz 15 0.250991 2 N s 20 0.189694 3 H s 19 -0.178870 3 H s center of mass -------------- x = 0.23723666 y = -0.08993216 z = -0.24501003 moments of inertia (a.u.) ------------------ 30.261020383204 6.508921300940 -15.615615923914 6.508921300940 38.474778404815 8.507693287593 -15.615615923914 8.507693287593 15.395220170463 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012035 -1.595716 -1.595716 3.203467 1 0 1 0 -0.024483 0.594919 0.594919 -1.214320 1 0 0 1 -1.029471 1.871331 1.871331 -4.772133 2 2 0 0 -9.383740 -8.022937 -8.022937 6.662134 2 1 1 0 0.348840 1.945650 1.945650 -3.542459 2 1 0 1 -1.039208 -4.032355 -4.032355 7.025501 2 0 2 0 -8.937619 -5.421059 -5.421059 1.904500 2 0 1 1 0.584105 2.270947 2.270947 -3.957789 2 0 0 2 -6.430908 -12.449675 -12.449675 18.468443 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.972498 -0.494401 0.783243 0.029384 -0.016577 0.016900 2 N -0.375616 0.250115 -0.931329 -0.051187 0.029845 0.027189 3 H -0.002211 0.001286 -2.952287 0.021803 -0.013267 -0.044090 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.860393 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 356.1 Time prior to 1st pass: 356.1 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8692845511 -1.16D+02 8.07D-04 1.86D-04 356.5 d= 0,ls=0.0,diis 2 -92.8693242586 -3.97D-05 2.37D-04 1.25D-05 356.5 d= 0,ls=0.0,diis 3 -92.8693206618 3.60D-06 1.82D-04 4.83D-05 356.5 d= 0,ls=0.0,diis 4 -92.8693257433 -5.08D-06 3.37D-05 7.42D-07 356.6 d= 0,ls=0.0,diis 5 -92.8693258435 -1.00D-07 4.91D-06 1.28D-08 356.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8693258454 -1.95D-09 1.02D-06 3.18D-10 356.6 d= 0,ls=0.0,diis 7 -92.8693258455 -7.04D-11 1.26D-07 1.96D-12 356.7 Total DFT energy = -92.869325845515 One electron energy = -170.984867821723 Coulomb energy = 67.263025825716 Exchange-Corr. energy = -12.514957688833 Nuclear repulsion energy = 23.367473839326 Numeric. integr. density = 13.999999520266 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429571D+01 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018526D+01 MO Center= 4.1D-01, -2.1D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.500753D-01 MO Center= 6.0D-02, -1.5D-02, -2.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606394 2 N s 10 -0.207236 2 N s 11 0.200800 2 N s 5 -0.163950 1 C pz 2 0.154598 1 C s Vector 4 Occ=2.000000D+00 E=-6.226742D-01 MO Center= -7.4D-02, 5.5D-02, -8.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.373083 2 N pz 18 0.274134 2 N pz 15 -0.259209 2 N s 19 -0.252161 3 H s 6 0.230342 1 C s 20 -0.160591 3 H s Vector 5 Occ=2.000000D+00 E=-3.762544D-01 MO Center= -1.3D-02, 2.8D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.338142 2 N px 12 0.324946 2 N px 15 -0.308495 2 N s 6 0.233512 1 C s 3 0.201684 1 C px 17 -0.197717 2 N py 13 -0.190088 2 N py 7 0.162817 1 C px Vector 6 Occ=2.000000D+00 E=-3.643878D-01 MO Center= 2.0D-02, 9.4D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.385991 2 N py 13 0.366726 2 N py 4 0.254542 1 C py 16 0.223691 2 N px 12 0.212526 2 N px 8 0.199073 1 C py Vector 7 Occ=2.000000D+00 E=-3.065573D-01 MO Center= 4.4D-01, -2.2D-01, 7.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.793793 1 C s 5 0.352710 1 C pz 15 -0.244477 2 N s 16 -0.184768 2 N px 9 0.180845 1 C pz 12 -0.161821 2 N px 1 -0.152034 1 C s Vector 8 Occ=0.000000D+00 E=-2.935133D-02 MO Center= 1.8D-01, -8.5D-02, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566435 3 H s 15 -0.461613 2 N s 7 -0.395478 1 C px 3 -0.349835 1 C px 9 0.309806 1 C pz 16 0.304572 2 N px 8 0.233946 1 C py 4 0.205040 1 C py 12 0.198593 2 N px 19 0.190770 3 H s Vector 9 Occ=0.000000D+00 E= 2.337115D-02 MO Center= 2.5D-01, -1.2D-01, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.583802 1 C py 17 -0.476264 2 N py 4 0.392173 1 C py 7 0.338327 1 C px 13 -0.294039 2 N py 16 -0.276005 2 N px 3 0.227273 1 C px 12 -0.170402 2 N px Vector 10 Occ=0.000000D+00 E= 1.044060D-01 MO Center= 1.0D-01, -5.3D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.287186 3 H s 15 -0.923385 2 N s 18 0.606355 2 N pz 9 -0.310259 1 C pz 16 -0.311671 2 N px 14 0.277549 2 N pz 7 0.231341 1 C px 17 0.189932 2 N py 5 -0.186722 1 C pz 12 -0.156256 2 N px Vector 11 Occ=0.000000D+00 E= 4.100136D-01 MO Center= 4.3D-01, -2.2D-01, 5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.103512 1 C s 15 -2.076088 2 N s 9 -1.711055 1 C pz 18 -1.174770 2 N pz 7 -1.027921 1 C px 8 0.569428 1 C py 16 -0.506617 2 N px 20 -0.460827 3 H s 17 0.275556 2 N py 14 -0.234879 2 N pz Vector 12 Occ=0.000000D+00 E= 7.176006D-01 MO Center= 4.0D-01, -2.1D-01, 1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851537 1 C pz 9 -0.600878 1 C pz 7 0.511873 1 C px 19 -0.468419 3 H s 3 -0.432052 1 C px 20 0.403168 3 H s 18 0.311180 2 N pz 8 -0.305870 1 C py 4 0.263462 1 C py 2 -0.170939 1 C s Vector 13 Occ=0.000000D+00 E= 7.332912D-01 MO Center= 4.4D-01, -2.2D-01, 5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.922217 1 C py 4 0.903603 1 C py 7 -0.534446 1 C px 3 0.523659 1 C px Vector 14 Occ=0.000000D+00 E= 7.711573D-01 MO Center= 3.2D-01, -1.6D-01, -1.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.775063 1 C px 20 0.707323 3 H s 7 -0.609162 1 C px 19 -0.607948 3 H s 4 -0.443846 1 C py 18 0.388341 2 N pz 6 -0.375268 1 C s 8 0.355244 1 C py 5 0.346504 1 C pz 16 0.300662 2 N px Vector 15 Occ=0.000000D+00 E= 9.058151D-01 MO Center= 1.4D-01, -6.3D-02, -2.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.863597 3 H s 6 0.798604 1 C s 5 -0.626176 1 C pz 20 0.596227 3 H s 2 -0.436762 1 C s 18 -0.368668 2 N pz 9 0.359621 1 C pz 16 -0.341950 2 N px 3 -0.319612 1 C px 14 -0.311696 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090383D+00 MO Center= -1.6D-01, 1.1D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.014860 2 N py 13 -0.902645 2 N py 16 0.588135 2 N px 12 -0.523104 2 N px 8 -0.403907 1 C py 7 -0.234074 1 C px Vector 17 Occ=0.000000D+00 E= 1.097768D+00 MO Center= -2.2D-01, 1.5D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.020295 2 N px 12 -0.842323 2 N px 17 -0.588399 2 N py 2 -0.537728 1 C s 13 0.486553 2 N py 9 0.432742 1 C pz 15 0.201793 2 N s 18 0.187939 2 N pz 5 -0.180249 1 C pz 7 -0.156801 1 C px center of mass -------------- x = 0.19221694 y = -0.06913078 z = -0.18766911 moments of inertia (a.u.) ------------------ 34.211654920269 4.142758072410 -13.939119568357 4.142758072410 39.445290284422 7.587741909956 -13.939119568357 7.587741909956 9.802237148070 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.010418 -1.292430 -1.292430 2.595278 1 0 1 0 -0.022819 0.455281 0.455281 -0.933381 1 0 0 1 -1.092798 1.452472 1.452472 -3.997741 2 2 0 0 -9.068821 -6.663324 -6.663324 4.257826 2 1 1 0 0.210850 1.230800 1.230800 -2.250750 2 1 0 1 -0.900197 -3.692768 -3.692768 6.485339 2 0 2 0 -8.797432 -5.002032 -5.002032 1.206632 2 0 1 1 0.503739 2.061891 2.061891 -3.620043 2 0 0 2 -6.637926 -13.700095 -13.700095 20.762263 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.779066 -0.391666 0.955666 0.021714 -0.012299 0.018531 2 N -0.296685 0.202209 -0.968470 -0.038121 0.022366 0.017856 3 H -0.002325 0.001153 -2.952448 0.016407 -0.010067 -0.036387 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.869326 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 356.9 Time prior to 1st pass: 356.9 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8765686763 -1.16D+02 5.41D-04 8.79D-05 357.1 d= 0,ls=0.0,diis 2 -92.8765866686 -1.80D-05 1.55D-04 5.29D-06 357.1 d= 0,ls=0.0,diis 3 -92.8765852339 1.43D-06 1.18D-04 1.98D-05 357.2 d= 0,ls=0.0,diis 4 -92.8765873046 -2.07D-06 2.18D-05 2.91D-07 357.2 d= 0,ls=0.0,diis 5 -92.8765873440 -3.94D-08 2.90D-06 4.67D-09 357.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8765873447 -6.82D-10 6.34D-07 1.34D-10 357.3 d= 0,ls=0.0,diis 7 -92.8765873447 -2.81D-11 6.67D-08 5.66D-13 357.3 Total DFT energy = -92.876587344686 One electron energy = -171.439980479652 Coulomb energy = 67.498121792712 Exchange-Corr. energy = -12.532028553997 Nuclear repulsion energy = 23.597299896252 Numeric. integr. density = 14.000000372106 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429407D+01 MO Center= -8.9D-02, 6.8D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.017956D+01 MO Center= 3.2D-01, -1.6D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984591 1 C s Vector 3 Occ=2.000000D+00 E=-9.477943D-01 MO Center= 6.7D-02, -2.0D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608819 2 N s 10 -0.209561 2 N s 11 0.204794 2 N s 5 -0.177649 1 C pz 2 0.155217 1 C s Vector 4 Occ=2.000000D+00 E=-6.418860D-01 MO Center= -4.1D-02, 3.5D-02, -8.2D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.380044 2 N pz 18 0.280228 2 N pz 19 -0.256385 3 H s 15 -0.249684 2 N s 6 0.201864 1 C s Vector 5 Occ=2.000000D+00 E=-3.716155D-01 MO Center= 7.4D-03, 1.6D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.365044 2 N px 12 0.347429 2 N px 3 0.222218 1 C px 17 -0.216457 2 N py 15 -0.214723 2 N s 13 -0.206065 2 N py 7 0.172013 1 C px 6 0.160240 1 C s Vector 6 Occ=2.000000D+00 E=-3.661682D-01 MO Center= 3.5D-02, 2.3D-04, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388491 2 N py 13 0.368443 2 N py 4 0.250319 1 C py 16 0.228916 2 N px 12 0.217103 2 N px 8 0.189851 1 C py Vector 7 Occ=2.000000D+00 E=-3.049217D-01 MO Center= 3.6D-01, -1.8D-01, 8.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.819548 1 C s 5 0.354270 1 C pz 15 -0.295525 2 N s 9 0.177562 1 C pz 1 -0.160706 1 C s Vector 8 Occ=0.000000D+00 E=-5.258243D-03 MO Center= 1.4D-01, -6.2D-02, -9.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.563091 3 H s 7 -0.449454 1 C px 15 -0.448015 2 N s 3 -0.362386 1 C px 16 0.360030 2 N px 8 0.268559 1 C py 9 0.243996 1 C pz 12 0.223976 2 N px 4 0.214749 1 C py 17 -0.209382 2 N py Vector 9 Occ=0.000000D+00 E= 2.859930D-02 MO Center= 2.1D-01, -9.8D-02, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590148 1 C py 17 -0.476319 2 N py 4 0.391078 1 C py 7 0.347742 1 C px 13 -0.288317 2 N py 16 -0.280669 2 N px 3 0.230441 1 C px 12 -0.169889 2 N px Vector 10 Occ=0.000000D+00 E= 1.021005D-01 MO Center= 7.4D-02, -3.9D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.330963 3 H s 15 -0.961478 2 N s 18 0.598001 2 N pz 16 -0.277098 2 N px 7 0.265102 1 C px 14 0.253401 2 N pz 9 -0.223987 1 C pz 5 -0.188266 1 C pz 17 0.172396 2 N py 8 -0.159625 1 C py Vector 11 Occ=0.000000D+00 E= 4.138601D-01 MO Center= 3.5D-01, -1.7D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.172565 1 C s 15 -2.118986 2 N s 9 -1.927680 1 C pz 18 -1.274237 2 N pz 7 -0.774453 1 C px 20 -0.503479 3 H s 8 0.426952 1 C py 16 -0.374522 2 N px 14 -0.219724 2 N pz 17 0.201258 2 N py Vector 12 Occ=0.000000D+00 E= 6.979279D-01 MO Center= 2.6D-01, -1.4D-01, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.830138 1 C pz 20 0.767647 3 H s 19 -0.757045 3 H s 18 0.422849 2 N pz 9 -0.395471 1 C pz 2 -0.271089 1 C s 7 0.249747 1 C px 6 -0.244622 1 C s 3 -0.173290 1 C px 15 0.163372 2 N s Vector 13 Occ=0.000000D+00 E= 7.369548D-01 MO Center= 3.4D-01, -1.7D-01, 6.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.916443 1 C py 4 0.899848 1 C py 7 -0.540010 1 C px 3 0.530232 1 C px Vector 14 Occ=0.000000D+00 E= 7.490483D-01 MO Center= 2.9D-01, -1.4D-01, 3.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.860811 1 C px 7 -0.812589 1 C px 4 -0.506965 1 C py 8 0.483030 1 C py 20 0.473141 3 H s 19 -0.391427 3 H s 9 0.276518 1 C pz 18 0.189218 2 N pz 6 -0.188208 1 C s 16 0.172788 2 N px Vector 15 Occ=0.000000D+00 E= 9.521919D-01 MO Center= 2.1D-01, -9.9D-02, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120912 1 C s 5 -0.724716 1 C pz 19 -0.699605 3 H s 2 -0.671709 1 C s 18 -0.450563 2 N pz 20 0.373338 3 H s 15 -0.343750 2 N s 16 -0.325946 2 N px 14 -0.307532 2 N pz 9 0.276330 1 C pz Vector 16 Occ=0.000000D+00 E= 1.089465D+00 MO Center= -8.9D-02, 6.8D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013958 2 N py 13 -0.899077 2 N py 16 0.597471 2 N px 12 -0.529777 2 N px 8 -0.409071 1 C py 7 -0.241044 1 C px Vector 17 Occ=0.000000D+00 E= 1.093107D+00 MO Center= -1.5D-01, 1.1D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.001342 2 N px 12 -0.861472 2 N px 17 -0.588851 2 N py 13 0.506947 2 N py 2 -0.436482 1 C s 9 0.343731 1 C pz 7 -0.277174 1 C px 5 -0.175065 1 C pz 8 0.168564 1 C py center of mass -------------- x = 0.18444122 y = -0.06604693 z = -0.14784482 moments of inertia (a.u.) ------------------ 37.359764960055 2.175711168080 -11.041401649665 2.175711168080 40.146586540350 5.954649992932 -11.041401649665 5.954649992932 5.169301440335 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.012964 -1.251491 -1.251491 2.490017 1 0 1 0 -0.009796 0.440875 0.440875 -0.891547 1 0 0 1 -1.143584 1.158187 1.158187 -3.459957 2 2 0 0 -8.823301 -5.635864 -5.635864 2.448426 2 1 1 0 0.107784 0.680064 0.680064 -1.252344 2 1 0 1 -0.679535 -2.917627 -2.917627 5.155719 2 0 2 0 -8.680014 -4.667261 -4.667261 0.654509 2 0 1 1 0.377130 1.612142 1.612142 -2.847154 2 0 0 2 -6.782005 -14.742469 -14.742469 22.702933 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.612255 -0.299407 1.080469 0.013526 -0.007719 0.016471 2 N -0.168727 0.129085 -0.998587 -0.023525 0.014003 0.009284 3 H -0.002425 0.001300 -2.952662 0.009998 -0.006284 -0.025755 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.876587 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 357.5 Time prior to 1st pass: 357.5 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2139581 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816640737 -1.17D+02 2.86D-04 2.59D-05 357.7 d= 0,ls=0.0,diis 2 -92.8816692859 -5.21D-06 4.05D-05 4.38D-07 357.7 d= 0,ls=0.0,diis 3 -92.8816693038 -1.79D-08 2.78D-05 6.02D-07 357.8 d= 0,ls=0.0,diis 4 -92.8816693584 -5.46D-08 1.05D-05 1.17D-07 357.8 d= 0,ls=0.0,diis 5 -92.8816693717 -1.34D-08 7.19D-07 1.70D-10 357.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816693718 -3.80D-11 8.67D-08 3.03D-12 357.9 d= 0,ls=0.0,diis 7 -92.8816693718 -5.26D-13 4.75D-08 3.80D-13 357.9 Total DFT energy = -92.881669371784 One electron energy = -172.095518706579 Coulomb energy = 67.831874730682 Exchange-Corr. energy = -12.556204160106 Nuclear repulsion energy = 23.938178764219 Numeric. integr. density = 14.000001107690 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429184D+01 MO Center= 1.7D-02, 8.1D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017328D+01 MO Center= 2.6D-01, -1.2D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.498038D-01 MO Center= 1.0D-01, -4.0D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611661 2 N s 10 -0.211710 2 N s 11 0.207940 2 N s 5 -0.188020 1 C pz 2 0.155847 1 C s Vector 4 Occ=2.000000D+00 E=-6.598519D-01 MO Center= 2.0D-02, 7.9D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386012 2 N pz 18 0.283857 2 N pz 19 -0.261004 3 H s 15 -0.241179 2 N s 6 0.177119 1 C s Vector 5 Occ=2.000000D+00 E=-3.708934D-01 MO Center= 7.3D-02, -2.1D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.377087 2 N px 12 0.358090 2 N px 17 -0.238451 2 N py 3 0.235476 1 C px 13 -0.226455 2 N py 7 0.173564 1 C px Vector 6 Occ=2.000000D+00 E=-3.699175D-01 MO Center= 8.8D-02, -3.0D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.384149 2 N py 13 0.364712 2 N py 4 0.244070 1 C py 16 0.241661 2 N px 12 0.229434 2 N px 8 0.178676 1 C py 3 0.153540 1 C px Vector 7 Occ=2.000000D+00 E=-3.022384D-01 MO Center= 3.0D-01, -1.4D-01, 8.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840389 1 C s 5 0.351610 1 C pz 15 -0.332233 2 N s 9 0.173620 1 C pz 1 -0.166942 1 C s Vector 8 Occ=0.000000D+00 E= 2.547019D-02 MO Center= 1.6D-01, -6.6D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.528060 1 C px 16 -0.438603 2 N px 20 -0.427180 3 H s 3 0.369480 1 C px 8 -0.335363 1 C py 15 0.324180 2 N s 17 0.273466 2 N py 12 -0.258491 2 N px 4 -0.233155 1 C py 9 -0.169297 1 C pz Vector 9 Occ=0.000000D+00 E= 3.509560D-02 MO Center= 2.0D-01, -9.0D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590120 1 C py 17 -0.472995 2 N py 4 0.383931 1 C py 7 0.371234 1 C px 16 -0.297553 2 N px 13 -0.279873 2 N py 3 0.241524 1 C px 12 -0.176063 2 N px Vector 10 Occ=0.000000D+00 E= 9.394215D-02 MO Center= 3.1D-02, -1.8D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.426428 3 H s 15 -1.024807 2 N s 18 0.630574 2 N pz 14 0.237855 2 N pz 7 0.205129 1 C px 5 -0.180393 1 C pz 19 0.155142 3 H s 16 -0.150337 2 N px Vector 11 Occ=0.000000D+00 E= 4.165205D-01 MO Center= 2.8D-01, -1.4D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.260559 1 C s 15 -2.189136 2 N s 9 -2.106309 1 C pz 18 -1.346491 2 N pz 20 -0.520369 3 H s 7 -0.471082 1 C px 8 0.256913 1 C py 16 -0.239572 2 N px 14 -0.198527 2 N pz Vector 12 Occ=0.000000D+00 E= 6.721391D-01 MO Center= 1.5D-01, -7.8D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.933674 3 H s 19 0.877053 3 H s 5 -0.748799 1 C pz 18 -0.459277 2 N pz 2 0.314809 1 C s 6 0.272237 1 C s 9 0.240933 1 C pz 15 -0.225120 2 N s Vector 13 Occ=0.000000D+00 E= 7.394308D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.897572 1 C py 4 0.883748 1 C py 7 -0.564646 1 C px 3 0.555950 1 C px Vector 14 Occ=0.000000D+00 E= 7.412128D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.871951 1 C px 7 -0.871802 1 C px 4 -0.550775 1 C py 8 0.552605 1 C py 9 0.222743 1 C pz 20 0.171216 3 H s Vector 15 Occ=0.000000D+00 E= 9.851943D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.387796 1 C s 2 -0.911594 1 C s 5 -0.760609 1 C pz 19 -0.559593 3 H s 18 -0.528691 2 N pz 15 -0.362138 2 N s 14 -0.241677 2 N pz 9 0.214881 1 C pz 16 -0.207818 2 N px 20 0.186851 3 H s Vector 16 Occ=0.000000D+00 E= 1.089071D+00 MO Center= 1.8D-02, 7.8D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.001379 2 N py 13 -0.883314 2 N py 16 0.629950 2 N px 12 -0.555677 2 N px 8 -0.412701 1 C py 7 -0.259623 1 C px Vector 17 Occ=0.000000D+00 E= 1.089851D+00 MO Center= -2.5D-02, 3.6D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992410 2 N px 12 -0.871236 2 N px 17 -0.625371 2 N py 13 0.549037 2 N py 7 -0.374991 1 C px 8 0.239519 1 C py 2 -0.234212 1 C s 9 0.193258 1 C pz center of mass -------------- x = 0.23589287 y = -0.09596238 z = -0.14864519 moments of inertia (a.u.) ------------------ 39.049678399032 0.768300969349 -7.165727316954 0.768300969349 40.071785896886 3.784420862678 -7.165727316954 3.784420862678 1.847043813921 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.073295 -1.628944 -1.628944 3.184594 1 0 1 0 0.024064 0.659692 0.659692 -1.295320 1 0 0 1 -1.177394 1.146678 1.146678 -3.470751 2 2 0 0 -8.646281 -5.057543 -5.057543 1.468806 2 1 1 0 0.046081 0.367977 0.367977 -0.689874 2 1 0 1 -0.406891 -1.759889 -1.759889 3.112886 2 0 2 0 -8.577976 -4.454290 -4.454290 0.330603 2 0 1 1 0.222689 0.962175 0.962175 -1.701660 2 0 0 2 -6.859659 -15.400150 -15.400150 23.940642 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.493545 -0.234141 1.128149 0.003047 -0.001941 -0.001288 2 N 0.032248 0.015440 -1.040983 -0.006655 0.004376 0.010124 3 H -0.002410 0.001448 -2.952763 0.003608 -0.002435 -0.008835 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881669 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 358.1 Time prior to 1st pass: 358.1 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827023379 -1.17D+02 9.98D-05 3.32D-06 358.9 d= 0,ls=0.0,diis 2 -92.8827030002 -6.62D-07 2.36D-05 1.39D-07 358.9 d= 0,ls=0.0,diis 3 -92.8827029758 2.44D-08 1.80D-05 4.18D-07 359.0 d= 0,ls=0.0,diis 4 -92.8827030178 -4.20D-08 4.15D-06 1.21D-08 359.0 d= 0,ls=0.0,diis 5 -92.8827030194 -1.56D-09 5.31D-07 1.59D-10 359.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827030194 -2.27D-11 1.12D-07 4.04D-12 359.1 d= 0,ls=0.0,diis 7 -92.8827030194 -9.24D-13 6.83D-09 6.33D-15 359.1 Total DFT energy = -92.882703019422 One electron energy = -172.322596110876 Coulomb energy = 67.945986029420 Exchange-Corr. energy = -12.565480434982 Nuclear repulsion energy = 24.059387497016 Numeric. integr. density = 14.000001656305 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429090D+01 MO Center= 6.2D-02, -2.5D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.017179D+01 MO Center= 1.4D-01, -5.6D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.509451D-01 MO Center= 8.1D-02, -3.3D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613092 2 N s 10 -0.212490 2 N s 11 0.208868 2 N s 5 -0.192419 1 C pz 2 0.155616 1 C s Vector 4 Occ=2.000000D+00 E=-6.664211D-01 MO Center= 4.3D-02, -1.7D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389859 2 N pz 18 0.284390 2 N pz 19 -0.263071 3 H s 15 -0.237014 2 N s 6 0.171470 1 C s Vector 5 Occ=2.000000D+00 E=-3.712430D-01 MO Center= 8.4D-02, -3.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.410628 2 N px 12 0.389932 2 N px 3 0.259898 1 C px 17 0.194194 2 N py 7 0.188314 1 C px 13 0.184407 2 N py Vector 6 Occ=2.000000D+00 E=-3.712430D-01 MO Center= 8.4D-02, -3.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.410996 2 N py 13 0.390281 2 N py 4 0.260131 1 C py 16 -0.193187 2 N px 8 0.188482 1 C py 12 -0.183450 2 N px Vector 7 Occ=2.000000D+00 E=-3.015162D-01 MO Center= 1.6D-01, -6.4D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844861 1 C s 5 0.353590 1 C pz 15 -0.340015 2 N s 9 0.173722 1 C pz 1 -0.168275 1 C s 18 -0.153483 2 N pz 14 -0.150805 2 N pz Vector 8 Occ=0.000000D+00 E= 3.667967D-02 MO Center= 1.2D-01, -4.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.692528 1 C px 16 -0.554091 2 N px 3 0.448298 1 C px 12 -0.325770 2 N px Vector 9 Occ=0.000000D+00 E= 3.667967D-02 MO Center= 1.2D-01, -4.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.693530 1 C py 17 -0.554889 2 N py 4 0.448945 1 C py 13 -0.326240 2 N py Vector 10 Occ=0.000000D+00 E= 9.113659D-02 MO Center= -9.8D-03, 4.3D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.513277 3 H s 15 -1.085232 2 N s 18 0.648074 2 N pz 14 0.227540 2 N pz 19 0.180613 3 H s 5 -0.167031 1 C pz 6 -0.153518 1 C s Vector 11 Occ=0.000000D+00 E= 4.169178D-01 MO Center= 1.5D-01, -6.0D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.286617 1 C s 15 -2.206692 2 N s 9 -2.183387 1 C pz 18 -1.380612 2 N pz 20 -0.525713 3 H s 14 -0.193890 2 N pz Vector 12 Occ=0.000000D+00 E= 6.639898D-01 MO Center= 4.5D-02, -1.8D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.949400 3 H s 19 0.892514 3 H s 5 -0.727877 1 C pz 18 -0.462921 2 N pz 2 0.323583 1 C s 6 0.271315 1 C s 15 -0.248032 2 N s 9 0.207432 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398733D-01 MO Center= 1.4D-01, -5.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057838 1 C py 4 1.042400 1 C py Vector 14 Occ=0.000000D+00 E= 7.398733D-01 MO Center= 1.4D-01, -5.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.055975 1 C px 3 1.040565 1 C px Vector 15 Occ=0.000000D+00 E= 9.925612D-01 MO Center= 1.4D-01, -5.9D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.459179 1 C s 2 -0.980037 1 C s 5 -0.775861 1 C pz 18 -0.575955 2 N pz 19 -0.522583 3 H s 15 -0.356645 2 N s 9 0.206773 1 C pz 14 -0.201403 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088914D+00 MO Center= 6.2D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.109699 2 N px 12 -0.977423 2 N px 7 -0.460177 1 C px 17 0.411188 2 N py 13 -0.362175 2 N py 8 -0.170516 1 C py Vector 17 Occ=0.000000D+00 E= 1.088914D+00 MO Center= 6.2D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.110879 2 N py 13 -0.978462 2 N py 8 -0.460668 1 C py 16 -0.408658 2 N px 12 0.359946 2 N px 7 0.169465 1 C px center of mass -------------- x = 0.17550883 y = -0.07173570 z = -0.15468352 moments of inertia (a.u.) ------------------ 40.015642967076 0.066569255020 -2.544211778173 0.066569255020 40.150139574906 1.046292289894 -2.544211778173 1.046292289894 0.189249046598 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.075158 -1.222042 -1.222042 2.368926 1 0 1 0 0.030928 0.499469 0.499469 -0.968010 1 0 0 1 -1.181815 1.185246 1.185246 -3.552307 2 2 0 0 -8.552778 -4.524854 -4.524854 0.496931 2 1 1 0 0.008760 0.106038 0.106038 -0.203315 2 1 0 1 -0.117124 -0.513186 -0.513186 0.909248 2 0 2 0 -8.534984 -4.309085 -4.309085 0.083185 2 0 1 1 0.047589 0.211568 0.211568 -0.375547 2 0 0 2 -6.927910 -15.784510 -15.784510 24.641109 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.258408 -0.105825 1.148205 -0.000443 0.000183 -0.006973 2 N 0.117276 -0.047793 -1.069810 0.000325 -0.000135 0.005132 3 H -0.002458 0.001490 -2.952864 0.000118 -0.000048 0.001841 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882703 string: sum0,sum0_old= 0.13954396036352951 0.14295065649393593 1 T 5.0000000000000010E-002 2 @zts 12 0.007582 0.035495 -92.9075942 -92.7876051 -92.8827030 -92.7848989 -92.8490450 string: Path Energy # 12 string: 1 -92.907594187566559 string: 2 -92.904665798862624 string: 3 -92.896869519027732 string: 4 -92.884930806294221 string: 5 -92.869515270759422 string: 6 -92.850916711731799 string: 7 -92.829577483825773 string: 8 -92.808257222077344 string: 9 -92.792064204690604 string: 10 -92.784898938639699 string: 11 -92.787605094104549 string: 12 -92.798415318671687 string: 13 -92.814453432965962 string: 14 -92.832230569526502 string: 15 -92.848226388839393 string: 16 -92.860392623570917 string: 17 -92.869325845514552 string: 18 -92.876587344685788 string: 19 -92.881669371784241 string: 20 -92.882703019421541 string: iteration # 13 string: = 1.4823035790987937E-002 string: = 0.11256926324380927 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 359.3 Time prior to 1st pass: 359.3 #quartets = 3.069D+03 #integrals = 1.124D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9075932666 -1.17D+02 3.23D-05 5.51D-07 359.9 d= 0,ls=0.0,diis 2 -92.9075932877 -2.11D-08 2.56D-05 2.66D-07 359.9 d= 0,ls=0.0,diis 3 -92.9075932678 1.99D-08 1.42D-05 4.55D-07 360.0 d= 0,ls=0.0,diis 4 -92.9075933164 -4.86D-08 6.89D-07 2.46D-10 360.0 d= 0,ls=0.0,diis 5 -92.9075933164 -3.21D-11 1.22D-07 1.12D-11 360.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9075933164 -1.18D-12 1.30D-08 5.90D-14 360.1 d= 0,ls=0.0,diis 7 -92.9075933164 -8.53D-14 9.48D-09 1.30D-14 360.1 Total DFT energy = -92.907593316446 One electron energy = -172.038108755016 Coulomb energy = 67.827241556405 Exchange-Corr. energy = -12.564729421702 Nuclear repulsion energy = 23.868003303867 Numeric. integr. density = 14.000000202358 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427803D+01 MO Center= -7.9D-08, 4.0D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985340 2 N s Vector 2 Occ=2.000000D+00 E=-1.017815D+01 MO Center= 7.7D-08, -4.4D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.448116D-01 MO Center= -7.9D-09, -4.5D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608585 2 N s 5 0.211489 1 C pz 14 -0.197282 2 N pz 10 -0.195188 2 N s 11 0.187756 2 N s 2 0.173141 1 C s 18 -0.162571 2 N pz 1 -0.156007 1 C s 6 0.150409 1 C s Vector 4 Occ=2.000000D+00 E=-6.035239D-01 MO Center= 4.8D-08, -2.5D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398121 1 C s 5 -0.307819 1 C pz 19 0.288695 3 H s 9 -0.184228 1 C pz 15 -0.176663 2 N s Vector 5 Occ=2.000000D+00 E=-3.661823D-01 MO Center= -5.9D-07, 2.0D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565889 2 N s 14 0.416588 2 N pz 18 0.358953 2 N pz 5 -0.239269 1 C pz 20 0.154687 3 H s Vector 6 Occ=2.000000D+00 E=-3.641597D-01 MO Center= 1.5D-07, 1.8D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.284824 2 N py 4 0.274371 1 C py 17 0.251557 2 N py 8 0.247974 1 C py 12 0.248859 2 N px 3 0.239726 1 C px 16 0.219793 2 N px 7 0.216662 1 C px Vector 7 Occ=2.000000D+00 E=-3.641597D-01 MO Center= 3.2D-07, -2.8D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.284824 2 N px 3 0.274371 1 C px 16 0.251557 2 N px 7 0.247974 1 C px 13 -0.248859 2 N py 4 -0.239726 1 C py 17 -0.219793 2 N py 8 -0.216662 1 C py Vector 8 Occ=0.000000D+00 E= 3.022684D-02 MO Center= 2.7D-07, -2.4D-07, -1.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.507712 1 C px 16 -0.482809 2 N px 8 -0.444330 1 C py 17 0.422535 2 N py 12 -0.303026 2 N px 3 0.289197 1 C px 13 0.265196 2 N py 4 -0.253094 1 C py Vector 9 Occ=0.000000D+00 E= 3.022684D-02 MO Center= 2.8D-08, 1.4D-08, -1.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.507712 1 C py 17 -0.482809 2 N py 7 0.444330 1 C px 16 -0.422535 2 N px 13 -0.303026 2 N py 4 0.289197 1 C py 12 -0.265196 2 N px 3 0.253094 1 C px Vector 10 Occ=0.000000D+00 E= 1.022191D-01 MO Center= -2.9D-07, 2.2D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.694695 1 C s 20 -1.703014 3 H s 9 -0.525724 1 C pz 18 0.259491 2 N pz 5 -0.233938 1 C pz 15 -0.234381 2 N s 14 0.175858 2 N pz 19 -0.176689 3 H s Vector 11 Occ=0.000000D+00 E= 3.656044D-01 MO Center= -2.2D-08, 2.0D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.920989 1 C pz 15 -2.851873 2 N s 20 1.995375 3 H s 6 1.424111 1 C s 18 1.230312 2 N pz 19 -0.341556 3 H s 2 -0.177244 1 C s 5 0.166178 1 C pz Vector 12 Occ=0.000000D+00 E= 6.942878D-01 MO Center= 3.2D-07, -3.3D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.826642 1 C py 4 0.811969 1 C py 7 0.679364 1 C px 3 -0.667305 1 C px Vector 13 Occ=0.000000D+00 E= 6.942878D-01 MO Center= 1.2D-07, -1.8D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.826642 1 C px 3 0.811969 1 C px 8 -0.679364 1 C py 4 0.667305 1 C py Vector 14 Occ=0.000000D+00 E= 8.515943D-01 MO Center= 2.7D-07, -1.8D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.414337 1 C pz 15 -1.068411 2 N s 20 1.000497 3 H s 5 -0.900286 1 C pz 19 0.617802 3 H s 6 -0.309290 1 C s 14 -0.186592 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006491D+00 MO Center= -3.9D-08, -1.4D-08, 6.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.537202 2 N pz 6 1.339910 1 C s 15 -1.339532 2 N s 19 0.889673 3 H s 9 0.826080 1 C pz 5 0.593724 1 C pz 20 -0.523163 3 H s 14 -0.470411 2 N pz 2 0.222598 1 C s 11 -0.170894 2 N s Vector 16 Occ=0.000000D+00 E= 1.136673D+00 MO Center= -2.9D-07, 2.0D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.958605 2 N px 12 -0.838066 2 N px 17 -0.711187 2 N py 13 0.621759 2 N py 7 -0.370959 1 C px 8 0.275214 1 C py Vector 17 Occ=0.000000D+00 E= 1.136673D+00 MO Center= -7.2D-08, 5.4D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.958605 2 N py 13 -0.838066 2 N py 16 0.711187 2 N px 12 -0.621759 2 N px 8 -0.370959 1 C py 7 -0.275214 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11133086 moments of inertia (a.u.) ------------------ 40.731899827156 0.000000000000 0.000004227120 0.000000000000 40.731899827157 -0.000002235038 0.000004227120 -0.000002235038 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070429 -0.553407 -0.553407 0.036386 2 2 0 0 -8.437479 -4.218739 -4.218739 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.437479 -4.218739 -4.218739 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.443723 -16.151348 -16.151348 24.858973 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947394 0.000000 -0.000000 0.007863 2 N -0.000000 0.000000 1.239205 -0.000000 0.000000 -0.009257 3 H 0.000000 0.000000 -2.953682 -0.000000 0.000000 0.001394 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907593 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 360.3 Time prior to 1st pass: 360.3 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9046930914 -1.17D+02 9.83D-05 4.94D-06 360.7 d= 0,ls=0.0,diis 2 -92.9046938014 -7.10D-07 4.91D-05 5.01D-07 360.8 d= 0,ls=0.0,diis 3 -92.9046935825 2.19D-07 3.41D-05 2.58D-06 360.8 d= 0,ls=0.0,diis 4 -92.9046938600 -2.78D-07 1.35D-06 8.55D-10 360.9 d= 0,ls=0.0,diis 5 -92.9046938602 -1.32D-10 2.70D-07 4.54D-11 360.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.9046938602 -6.27D-12 7.01D-08 3.16D-12 360.9 d= 0,ls=0.0,diis 7 -92.9046938602 -5.54D-13 2.41D-08 7.78D-14 361.0 Total DFT energy = -92.904693860160 One electron energy = -172.090969421941 Coulomb energy = 67.853194201248 Exchange-Corr. energy = -12.566495145969 Nuclear repulsion energy = 23.899576506502 Numeric. integr. density = 14.000000358095 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427847D+01 MO Center= -9.5D-02, 5.7D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985192 2 N s Vector 2 Occ=2.000000D+00 E=-1.017759D+01 MO Center= 7.6D-02, -4.1D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984571 1 C s Vector 3 Occ=2.000000D+00 E=-9.452849D-01 MO Center= -3.0D-02, 1.9D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595774 2 N s 5 0.206956 1 C pz 10 -0.194744 2 N s 14 -0.194682 2 N pz 11 0.189037 2 N s 2 0.173812 1 C s 1 -0.156130 1 C s 6 0.154601 1 C s 18 -0.154926 2 N pz Vector 4 Occ=2.000000D+00 E=-6.039451D-01 MO Center= 3.9D-02, -2.1D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399172 1 C s 5 -0.309312 1 C pz 19 0.289992 3 H s 15 -0.190659 2 N s 9 -0.177302 1 C pz 20 0.151793 3 H s Vector 5 Occ=2.000000D+00 E=-3.706496D-01 MO Center= -1.6D-01, 9.3D-02, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.457101 2 N s 14 0.270818 2 N pz 12 -0.247801 2 N px 18 0.229410 2 N pz 16 -0.218294 2 N px 5 -0.195787 1 C pz 3 -0.181713 1 C px 7 -0.177273 1 C px 6 -0.156486 1 C s Vector 6 Occ=2.000000D+00 E=-3.644721D-01 MO Center= -1.4D-02, 1.0D-02, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.330244 2 N py 4 0.317134 1 C py 17 0.292010 2 N py 8 0.286477 1 C py 12 0.185437 2 N px 3 0.178075 1 C px 16 0.163968 2 N px 7 0.160861 1 C px Vector 7 Occ=2.000000D+00 E=-3.603248D-01 MO Center= 6.9D-02, -3.6D-02, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.341125 2 N s 14 0.320669 2 N pz 18 0.277164 2 N pz 3 0.260339 1 C px 7 0.224278 1 C px 12 0.212617 2 N px 16 0.187146 2 N px Vector 8 Occ=0.000000D+00 E= 1.461029D-02 MO Center= 1.1D-01, -5.7D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.534855 1 C s 20 -0.515863 3 H s 7 0.509570 1 C px 16 -0.508432 2 N px 12 -0.336137 2 N px 3 0.308518 1 C px 8 -0.286393 1 C py 17 0.285433 2 N py 13 0.188751 2 N py 9 -0.177308 1 C pz Vector 9 Occ=0.000000D+00 E= 2.999315D-02 MO Center= 2.0D-03, 1.1D-03, -1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588494 1 C py 17 -0.558806 2 N py 13 -0.350841 2 N py 4 0.335566 1 C py 7 0.330447 1 C px 16 -0.313777 2 N px 12 -0.197002 2 N px 3 0.188425 1 C px Vector 10 Occ=0.000000D+00 E= 1.213477D-01 MO Center= -6.3D-02, 3.6D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.672527 3 H s 6 1.638731 1 C s 9 -0.512012 1 C pz 7 -0.324052 1 C px 18 0.298861 2 N pz 15 -0.270705 2 N s 5 -0.238722 1 C pz 16 0.197233 2 N px 8 0.181203 1 C py 14 0.175574 2 N pz Vector 11 Occ=0.000000D+00 E= 3.618948D-01 MO Center= -5.7D-02, 3.4D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.835426 1 C pz 15 -2.803225 2 N s 20 1.883015 3 H s 6 1.436926 1 C s 18 1.182780 2 N pz 19 -0.312986 3 H s 7 -0.281914 1 C px 16 -0.231616 2 N px 2 -0.168174 1 C s 8 0.162488 1 C py Vector 12 Occ=0.000000D+00 E= 6.945434D-01 MO Center= 8.4D-02, -4.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932777 1 C py 4 0.916396 1 C py 7 -0.523767 1 C px 3 0.514569 1 C px Vector 13 Occ=0.000000D+00 E= 6.988216D-01 MO Center= 2.2D-01, -1.2D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.915111 1 C px 7 -0.912744 1 C px 4 -0.513820 1 C py 8 0.512169 1 C py 20 -0.237359 3 H s 9 -0.235974 1 C pz 15 0.156524 2 N s Vector 14 Occ=0.000000D+00 E= 8.373598D-01 MO Center= 2.0D-01, -1.1D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.303088 1 C pz 15 -1.017037 2 N s 20 0.886517 3 H s 5 -0.834093 1 C pz 19 0.683921 3 H s 6 -0.325206 1 C s 14 -0.210546 2 N pz Vector 15 Occ=0.000000D+00 E= 9.944351D-01 MO Center= -3.8D-02, 2.4D-02, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.478179 2 N pz 6 1.269863 1 C s 15 -1.207869 2 N s 19 0.849188 3 H s 5 0.684708 1 C pz 20 -0.632249 3 H s 9 0.555144 1 C pz 14 -0.420614 2 N pz 2 0.290594 1 C s Vector 16 Occ=0.000000D+00 E= 1.136136D+00 MO Center= -9.8D-02, 5.8D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040860 2 N py 13 -0.909795 2 N py 16 0.584457 2 N px 12 -0.510862 2 N px 8 -0.403211 1 C py 7 -0.226408 1 C px Vector 17 Occ=0.000000D+00 E= 1.140139D+00 MO Center= -2.2D-01, 1.3D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.000088 2 N px 12 -0.876426 2 N px 17 -0.561852 2 N py 13 0.492477 2 N py 6 -0.445260 1 C s 9 -0.353910 1 C pz 7 -0.338853 1 C px 2 0.279260 1 C s 14 0.238172 2 N pz 15 0.207846 2 N s center of mass -------------- x = -0.02981197 y = 0.02123622 z = 0.07821811 moments of inertia (a.u.) ------------------ 39.852319766359 0.386436636745 4.595504437419 0.386436636745 40.307543464501 -2.638997560168 4.595504437419 -2.638997560168 0.897001275860 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.032639 0.217520 0.217520 -0.402401 1 0 1 0 -0.019886 -0.153282 -0.153282 0.286678 1 0 0 1 -1.055214 -0.322232 -0.322232 -0.410751 2 2 0 0 -8.453998 -4.402004 -4.402004 0.350009 2 1 1 0 0.009085 0.105412 0.105412 -0.201739 2 1 0 1 0.189012 1.258885 1.258885 -2.328758 2 0 2 0 -8.443920 -4.280219 -4.280219 0.116517 2 0 1 1 -0.109209 -0.725416 -0.725416 1.341623 2 0 0 2 -7.392136 -15.808173 -15.808173 24.224210 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.143106 -0.077400 -0.964721 0.016117 -0.009042 0.005417 2 N -0.180132 0.107286 1.190182 -0.006984 0.003902 -0.013008 3 H -0.000108 0.000077 -2.953701 -0.009133 0.005140 0.007591 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 2 energy= -92.904694 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 361.2 Time prior to 1st pass: 361.2 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8969255836 -1.17D+02 1.69D-04 1.17D-05 361.3 d= 0,ls=0.0,diis 2 -92.8969277225 -2.14D-06 1.78D-05 1.12D-07 361.3 d= 0,ls=0.0,diis 3 -92.8969277475 -2.50D-08 3.59D-06 3.50D-09 361.4 d= 0,ls=0.0,diis 4 -92.8969277481 -6.72D-10 8.74D-07 4.47D-10 361.4 d= 0,ls=0.0,diis 5 -92.8969277482 -4.72D-11 4.47D-07 1.52D-10 361.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8969277482 -6.54D-12 2.26D-07 1.02D-10 361.5 d= 0,ls=0.0,diis 7 -92.8969277482 -1.12D-11 1.70D-08 4.36D-14 361.5 Total DFT energy = -92.896927748203 One electron energy = -171.861050733349 Coulomb energy = 67.731809747261 Exchange-Corr. energy = -12.556137482736 Nuclear repulsion energy = 23.788450720621 Numeric. integr. density = 14.000000099808 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428174D+01 MO Center= -1.8D-01, 1.1D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984922 2 N s Vector 2 Occ=2.000000D+00 E=-1.017902D+01 MO Center= 1.6D-01, -8.4D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984580 1 C s Vector 3 Occ=2.000000D+00 E=-9.440610D-01 MO Center= -5.1D-02, 3.4D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.569860 2 N s 10 -0.193541 2 N s 5 0.192534 1 C pz 11 0.191411 2 N s 14 -0.185800 2 N pz 2 0.174813 1 C s 6 0.163298 1 C s 1 -0.155427 1 C s Vector 4 Occ=2.000000D+00 E=-5.997091D-01 MO Center= 7.7D-02, -4.2D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405824 1 C s 5 -0.309113 1 C pz 19 0.289258 3 H s 15 -0.230524 2 N s 9 -0.165302 1 C pz 20 0.157346 3 H s Vector 5 Occ=2.000000D+00 E=-3.763020D-01 MO Center= -2.0D-01, 1.2D-01, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.473949 2 N s 12 -0.274753 2 N px 16 -0.240797 2 N px 14 0.219535 2 N pz 5 -0.206761 1 C pz 6 -0.197981 1 C s 18 0.181503 2 N pz 7 -0.168634 1 C px 3 -0.158238 1 C px 13 0.154608 2 N py Vector 6 Occ=2.000000D+00 E=-3.635255D-01 MO Center= -2.1D-02, 1.7D-02, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.331720 2 N py 4 0.314649 1 C py 17 0.295886 2 N py 8 0.285578 1 C py 12 0.185858 2 N px 3 0.176294 1 C px 16 0.165781 2 N px 7 0.160005 1 C px Vector 7 Occ=2.000000D+00 E=-3.551296D-01 MO Center= 4.6D-02, -2.0D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364764 2 N pz 15 0.331666 2 N s 18 0.311897 2 N pz 3 0.274151 1 C px 7 0.228905 1 C px 12 0.160929 2 N px 4 -0.153981 1 C py Vector 8 Occ=0.000000D+00 E=-1.510077D-02 MO Center= 1.3D-01, -7.0D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670086 1 C s 20 -0.612168 3 H s 16 -0.453512 2 N px 7 0.414727 1 C px 12 -0.327792 2 N px 3 0.283512 1 C px 17 0.253782 2 N py 8 -0.232949 1 C py 9 -0.191723 1 C pz 13 0.183536 2 N py Vector 9 Occ=0.000000D+00 E= 2.672273D-02 MO Center= 1.3D-02, -2.6D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.584869 1 C py 17 -0.553059 2 N py 13 -0.350185 2 N py 4 0.338401 1 C py 7 0.327694 1 C px 16 -0.309872 2 N px 12 -0.196204 2 N px 3 0.189601 1 C px Vector 10 Occ=0.000000D+00 E= 1.483051D-01 MO Center= -4.7D-02, 2.7D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.726992 3 H s 6 1.596208 1 C s 9 -0.561805 1 C pz 7 -0.479526 1 C px 18 0.356438 2 N pz 15 -0.301865 2 N s 8 0.266963 1 C py 5 -0.263834 1 C pz 16 0.234402 2 N px 14 0.175256 2 N pz Vector 11 Occ=0.000000D+00 E= 3.541633D-01 MO Center= -2.2D-02, 1.5D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.654296 2 N s 9 2.578080 1 C pz 20 1.525395 3 H s 6 1.503158 1 C s 18 1.074192 2 N pz 7 -0.540956 1 C px 16 -0.415522 2 N px 8 0.310930 1 C py 17 0.236078 2 N py 19 -0.234436 3 H s Vector 12 Occ=0.000000D+00 E= 6.956720D-01 MO Center= 1.7D-01, -9.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933571 1 C py 4 0.917030 1 C py 7 -0.523067 1 C px 3 0.513800 1 C px Vector 13 Occ=0.000000D+00 E= 7.114020D-01 MO Center= 3.9D-01, -2.1D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.913510 1 C px 7 -0.866482 1 C px 4 -0.511637 1 C py 9 -0.503316 1 C pz 8 0.483948 1 C py 20 -0.434733 3 H s 15 0.312067 2 N s 6 -0.236226 1 C s 18 -0.209651 2 N pz 16 0.173769 2 N px Vector 14 Occ=0.000000D+00 E= 8.111915D-01 MO Center= 2.7D-01, -1.5D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.894843 1 C pz 19 0.792655 3 H s 15 -0.737012 2 N s 5 -0.721764 1 C pz 20 0.556306 3 H s 6 -0.406099 1 C s 14 -0.248747 2 N pz 12 -0.171611 2 N px Vector 15 Occ=0.000000D+00 E= 9.644096D-01 MO Center= -7.8D-02, 4.8D-02, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.259966 2 N pz 6 1.118455 1 C s 15 -0.924422 2 N s 20 -0.850102 3 H s 5 0.829436 1 C pz 19 0.812200 3 H s 2 0.363906 1 C s 14 -0.284525 2 N pz 16 -0.231629 2 N px 7 -0.170619 1 C px Vector 16 Occ=0.000000D+00 E= 1.133369D+00 MO Center= -1.8D-01, 1.1D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.038970 2 N py 13 -0.909822 2 N py 16 0.582121 2 N px 12 -0.509761 2 N px 8 -0.399898 1 C py 7 -0.224057 1 C px Vector 17 Occ=0.000000D+00 E= 1.140747D+00 MO Center= -3.3D-01, 1.9D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.916235 2 N px 12 -0.819639 2 N px 6 -0.716278 1 C s 17 -0.514512 2 N py 9 -0.471541 1 C pz 13 0.460540 2 N py 14 0.429821 2 N pz 2 0.392985 1 C s 18 -0.380883 2 N pz 15 0.301373 2 N s center of mass -------------- x = -0.04469964 y = 0.03394883 z = 0.02469834 moments of inertia (a.u.) ------------------ 38.028610377274 1.479659877028 8.642410542708 1.479659877028 39.778500470039 -4.955301597804 8.642410542708 -4.955301597804 3.438094503108 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.056031 0.329649 0.329649 -0.603267 1 0 1 0 -0.034490 -0.246327 -0.246327 0.458164 1 0 0 1 -1.018337 0.057486 0.057486 -1.133308 2 2 0 0 -8.533481 -4.928643 -4.928643 1.323805 2 1 1 0 0.034935 0.397577 0.397577 -0.760219 2 1 0 1 0.352073 2.343664 2.343664 -4.335255 2 0 2 0 -8.494417 -4.465985 -4.465985 0.437554 2 0 1 1 -0.202687 -1.345691 -1.345691 2.488695 2 0 0 2 -7.301345 -15.113685 -15.113685 22.926025 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.294627 -0.159223 -0.978806 0.031079 -0.017423 -0.003378 2 N -0.338690 0.201934 1.099001 -0.014891 0.008325 -0.005968 3 H -0.000197 -0.000042 -2.953478 -0.016188 0.009098 0.009346 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 3 energy= -92.896928 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 361.7 Time prior to 1st pass: 361.7 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8850703139 -1.17D+02 2.51D-04 2.37D-05 362.3 d= 0,ls=0.0,diis 2 -92.8850747177 -4.40D-06 5.92D-05 8.84D-07 362.3 d= 0,ls=0.0,diis 3 -92.8850745359 1.82D-07 4.36D-05 2.81D-06 362.3 d= 0,ls=0.0,diis 4 -92.8850748193 -2.83D-07 1.26D-05 2.80D-07 362.4 d= 0,ls=0.0,diis 5 -92.8850748499 -3.05D-08 1.61D-06 9.14D-10 362.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8850748500 -1.66D-10 2.48D-07 1.71D-11 362.4 d= 0,ls=0.0,diis 7 -92.8850748500 -4.53D-12 4.47D-08 2.76D-13 362.5 Total DFT energy = -92.885074850043 One electron energy = -171.728957076202 Coulomb energy = 67.660411262559 Exchange-Corr. energy = -12.545425922004 Nuclear repulsion energy = 23.728896885604 Numeric. integr. density = 13.999999675201 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428489D+01 MO Center= -2.4D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984762 2 N s Vector 2 Occ=2.000000D+00 E=-1.017991D+01 MO Center= 2.4D-01, -1.3D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984615 1 C s Vector 3 Occ=2.000000D+00 E=-9.468425D-01 MO Center= -5.5D-02, 3.7D-02, 7.1D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546635 2 N s 10 -0.192381 2 N s 11 0.193104 2 N s 2 0.175813 1 C s 5 0.173725 1 C pz 14 -0.173838 2 N pz 6 0.166957 1 C s 1 -0.155000 1 C s Vector 4 Occ=2.000000D+00 E=-5.882162D-01 MO Center= 1.1D-01, -6.2D-02, -1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416372 1 C s 5 -0.307104 1 C pz 19 0.284909 3 H s 15 -0.283209 2 N s 20 0.164067 3 H s 9 -0.157480 1 C pz Vector 5 Occ=2.000000D+00 E=-3.823677D-01 MO Center= -2.1D-01, 1.3D-01, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470241 2 N s 12 -0.296714 2 N px 16 -0.259807 2 N px 6 -0.233273 1 C s 5 -0.210769 1 C pz 13 0.166596 2 N py 7 -0.163753 1 C px 14 0.159040 2 N pz Vector 6 Occ=2.000000D+00 E=-3.642282D-01 MO Center= -1.6D-02, 1.5D-02, 3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.334366 2 N py 4 0.311332 1 C py 17 0.301011 2 N py 8 0.282010 1 C py 12 0.186998 2 N px 3 0.174115 1 C px 16 0.168343 2 N px 7 0.157717 1 C px Vector 7 Occ=2.000000D+00 E=-3.504212D-01 MO Center= 4.0D-02, -1.5D-02, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399409 2 N pz 18 0.340018 2 N pz 15 0.335517 2 N s 3 0.282806 1 C px 7 0.227177 1 C px 4 -0.158654 1 C py Vector 8 Occ=0.000000D+00 E=-4.219004D-02 MO Center= 1.4D-01, -7.2D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695307 1 C s 20 -0.602446 3 H s 16 -0.414627 2 N px 7 0.338372 1 C px 12 -0.319074 2 N px 3 0.262016 1 C px 17 0.231188 2 N py 8 -0.189877 1 C py 19 -0.182899 3 H s 13 0.178026 2 N py Vector 9 Occ=0.000000D+00 E= 2.538258D-02 MO Center= 4.1D-02, -1.7D-02, -8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.584721 1 C py 17 -0.548056 2 N py 13 -0.348691 2 N py 4 0.341694 1 C py 7 0.327011 1 C px 16 -0.306506 2 N px 12 -0.195009 2 N px 3 0.191096 1 C px Vector 10 Occ=0.000000D+00 E= 1.657475D-01 MO Center= -2.1D-02, 1.2D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.816608 3 H s 6 -1.497638 1 C s 9 0.705701 1 C pz 7 0.554591 1 C px 18 -0.374541 2 N pz 8 -0.307250 1 C py 5 0.301109 1 C pz 15 0.247439 2 N s 16 -0.238241 2 N px 3 0.179832 1 C px Vector 11 Occ=0.000000D+00 E= 3.458592D-01 MO Center= 1.3D-01, -7.0D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.527935 2 N s 9 -2.228374 1 C pz 6 -1.706217 1 C s 20 -0.966256 3 H s 18 -0.957188 2 N pz 7 0.790769 1 C px 16 0.537633 2 N px 8 -0.451434 1 C py 17 -0.304624 2 N py Vector 12 Occ=0.000000D+00 E= 6.968315D-01 MO Center= 2.7D-01, -1.5D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.933422 1 C py 4 0.917434 1 C py 7 -0.522025 1 C px 3 0.513084 1 C px Vector 13 Occ=0.000000D+00 E= 7.254320D-01 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.895295 1 C px 7 -0.832691 1 C px 9 -0.815322 1 C pz 20 -0.541646 3 H s 4 -0.499962 1 C py 8 0.462328 1 C py 15 0.411644 2 N s 16 0.235671 2 N px 6 -0.232808 1 C s 18 -0.221589 2 N pz Vector 14 Occ=0.000000D+00 E= 8.067555D-01 MO Center= 2.3D-01, -1.2D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.267972 1 C pz 19 0.892227 3 H s 6 -0.635083 1 C s 5 -0.619890 1 C pz 14 -0.264774 2 N pz 18 -0.259222 2 N pz 15 -0.218374 2 N s 3 0.208871 1 C px 12 -0.171866 2 N px Vector 15 Occ=0.000000D+00 E= 9.280905D-01 MO Center= -6.1D-02, 3.9D-02, -4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.031329 1 C s 20 -1.027721 3 H s 18 1.014265 2 N pz 5 0.907873 1 C pz 19 0.783863 3 H s 15 -0.696859 2 N s 2 0.352779 1 C s 16 -0.332231 2 N px 9 -0.314518 1 C pz 17 0.189986 2 N py Vector 16 Occ=0.000000D+00 E= 1.130407D+00 MO Center= -2.5D-01, 1.5D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.038897 2 N py 13 -0.909684 2 N py 16 0.581013 2 N px 12 -0.508749 2 N px 8 -0.400502 1 C py 7 -0.223985 1 C px Vector 17 Occ=0.000000D+00 E= 1.139180D+00 MO Center= -3.9D-01, 2.3D-01, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.873865 2 N px 12 -0.791452 2 N px 6 -0.787334 1 C s 14 0.534253 2 N pz 18 -0.516188 2 N pz 9 -0.489610 1 C pz 17 -0.490846 2 N py 13 0.444830 2 N py 15 0.348183 2 N s 2 0.338432 1 C s center of mass -------------- x = -0.02978335 y = 0.02836424 z = -0.04767723 moments of inertia (a.u.) ------------------ 34.986098770484 3.055830922098 11.547218713182 3.055830922098 38.628817417229 -6.595010522350 11.547218713182 -6.595010522350 7.115118086115 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.062051 0.231915 0.231915 -0.401780 1 0 1 0 -0.038683 -0.210669 -0.210669 0.382655 1 0 0 1 -0.965274 0.572582 0.572582 -2.110438 2 2 0 0 -8.651587 -5.676356 -5.676356 2.701126 2 1 1 0 0.079351 0.809245 0.809245 -1.539138 2 1 0 1 0.502438 3.127752 3.127752 -5.753067 2 0 2 0 -8.560748 -4.719801 -4.719801 0.878855 2 0 1 1 -0.287014 -1.782935 -1.782935 3.278857 2 0 0 2 -7.188178 -14.084530 -14.084530 20.980882 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.460350 -0.249600 -0.981732 0.041717 -0.023279 0.012406 2 N -0.451915 0.268609 0.961883 -0.017810 0.009898 -0.015069 3 H -0.000476 -0.000008 -2.953227 -0.023907 0.013381 0.002663 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 4 energy= -92.885075 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 362.7 Time prior to 1st pass: 362.7 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8698622291 -1.16D+02 3.68D-04 4.79D-05 362.8 d= 0,ls=0.0,diis 2 -92.8698706119 -8.38D-06 1.45D-04 5.08D-06 362.9 d= 0,ls=0.0,diis 3 -92.8698688108 1.80D-06 1.07D-04 2.19D-05 362.9 d= 0,ls=0.0,diis 4 -92.8698712000 -2.39D-06 1.76D-05 4.30D-07 363.0 d= 0,ls=0.0,diis 5 -92.8698712483 -4.83D-08 3.03D-06 3.31D-09 363.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8698712489 -5.93D-10 4.70D-07 6.11D-11 363.1 d= 0,ls=0.0,diis 7 -92.8698712489 -1.65D-11 9.38D-08 1.25D-12 363.1 Total DFT energy = -92.869871248923 One electron energy = -171.435930586406 Coulomb energy = 67.502649778297 Exchange-Corr. energy = -12.527215099787 Nuclear repulsion energy = 23.590624658973 Numeric. integr. density = 13.999999117902 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429011D+01 MO Center= -3.0D-01, 1.8D-01, 4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984721 2 N s Vector 2 Occ=2.000000D+00 E=-1.018223D+01 MO Center= 3.2D-01, -1.7D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984682 1 C s Vector 3 Occ=2.000000D+00 E=-9.506919D-01 MO Center= -6.2D-02, 4.3D-02, 1.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532049 2 N s 11 0.193522 2 N s 10 -0.191281 2 N s 2 0.175628 1 C s 6 0.167762 1 C s 14 -0.157470 2 N pz 1 -0.153736 1 C s Vector 4 Occ=2.000000D+00 E=-5.723528D-01 MO Center= 1.4D-01, -7.5D-02, -9.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.428084 1 C s 15 -0.343909 2 N s 5 -0.301256 1 C pz 19 0.276827 3 H s 20 0.171062 3 H s 9 -0.154893 1 C pz Vector 5 Occ=2.000000D+00 E=-3.888195D-01 MO Center= -2.3D-01, 1.4D-01, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469782 2 N s 12 -0.309098 2 N px 16 -0.271475 2 N px 6 -0.266398 1 C s 5 -0.217398 1 C pz 13 0.173462 2 N py 17 0.152271 2 N py Vector 6 Occ=2.000000D+00 E=-3.649725D-01 MO Center= -2.0D-02, 1.9D-02, 2.2D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.337632 2 N py 17 0.308066 2 N py 4 0.306482 1 C py 8 0.277216 1 C py 12 0.188883 2 N px 16 0.172343 2 N px 3 0.171457 1 C px 7 0.155084 1 C px Vector 7 Occ=2.000000D+00 E=-3.454941D-01 MO Center= 5.0D-02, -1.9D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411292 2 N pz 18 0.356933 2 N pz 15 0.316136 2 N s 3 0.294835 1 C px 7 0.225109 1 C px 6 0.175296 1 C s 4 -0.165495 1 C py Vector 8 Occ=0.000000D+00 E=-6.490525D-02 MO Center= 1.2D-01, -5.9D-02, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.675334 1 C s 20 -0.573741 3 H s 16 -0.378380 2 N px 12 -0.301634 2 N px 7 0.278773 1 C px 3 0.240929 1 C px 18 -0.240993 2 N pz 17 0.210443 2 N py 19 -0.200386 3 H s 14 -0.172544 2 N pz Vector 9 Occ=0.000000D+00 E= 2.277653D-02 MO Center= 6.8D-02, -3.1D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582556 1 C py 17 -0.539608 2 N py 4 0.346400 1 C py 13 -0.346479 2 N py 7 0.325902 1 C px 16 -0.301876 2 N px 3 0.193788 1 C px 12 -0.193832 2 N px Vector 10 Occ=0.000000D+00 E= 1.646999D-01 MO Center= -9.0D-04, 1.4D-03, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.811004 3 H s 6 -1.293772 1 C s 9 0.871007 1 C pz 7 0.536019 1 C px 18 -0.358347 2 N pz 5 0.337456 1 C pz 8 -0.295400 1 C py 16 -0.232038 2 N px 3 0.181211 1 C px Vector 11 Occ=0.000000D+00 E= 3.411019D-01 MO Center= 3.2D-01, -1.7D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.423419 2 N s 6 -1.953817 1 C s 9 -1.816863 1 C pz 7 1.053436 1 C px 18 -0.856411 2 N pz 16 0.627120 2 N px 8 -0.598649 1 C py 17 -0.355225 2 N py 20 -0.352787 3 H s Vector 12 Occ=0.000000D+00 E= 6.982783D-01 MO Center= 3.5D-01, -1.9D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.932895 1 C py 4 0.917276 1 C py 7 -0.521894 1 C px 3 0.513156 1 C px Vector 13 Occ=0.000000D+00 E= 7.344369D-01 MO Center= 5.9D-01, -3.2D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.914723 1 C pz 3 0.856880 1 C px 7 -0.834931 1 C px 20 -0.521008 3 H s 4 -0.477838 1 C py 8 0.462397 1 C py 15 0.302781 2 N s 5 0.298469 1 C pz 16 0.250145 2 N px 2 0.160290 1 C s Vector 14 Occ=0.000000D+00 E= 8.289317D-01 MO Center= 1.5D-01, -8.0D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.898055 1 C s 19 -0.888657 3 H s 9 -0.782353 1 C pz 5 0.602300 1 C pz 18 0.459545 2 N pz 3 -0.354712 1 C px 16 -0.314295 2 N px 15 -0.280334 2 N s 14 0.255916 2 N pz 4 0.201528 1 C py Vector 15 Occ=0.000000D+00 E= 8.902154D-01 MO Center= -2.6D-02, 1.9D-02, -6.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.129250 3 H s 5 -0.889485 1 C pz 6 -0.866786 1 C s 19 -0.832292 3 H s 18 -0.733899 2 N pz 9 0.515393 1 C pz 15 0.484542 2 N s 16 0.344949 2 N px 2 -0.303949 1 C s 17 -0.196741 2 N py Vector 16 Occ=0.000000D+00 E= 1.125944D+00 MO Center= -3.1D-01, 1.8D-01, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.037354 2 N py 13 -0.908817 2 N py 16 0.580333 2 N px 12 -0.508425 2 N px 8 -0.399919 1 C py 7 -0.223729 1 C px Vector 17 Occ=0.000000D+00 E= 1.133162D+00 MO Center= -4.7D-01, 2.7D-01, 5.1D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.853487 2 N px 6 0.810729 1 C s 12 0.756888 2 N px 18 0.691884 2 N pz 14 -0.628403 2 N pz 17 0.481020 2 N py 9 0.426260 1 C pz 13 -0.426654 2 N py 15 -0.403463 2 N s 5 -0.227584 1 C pz center of mass -------------- x = -0.02312469 y = 0.02708713 z = -0.12518472 moments of inertia (a.u.) ------------------ 31.377852572832 5.049636590248 13.457451646544 5.049636590248 37.416469394713 -7.674825313391 13.457451646544 -7.674825313391 11.767237076950 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.058568 0.185190 0.185190 -0.311813 1 0 1 0 -0.037382 -0.201362 -0.201362 0.365342 1 0 0 1 -0.899982 1.128378 1.128378 -3.156738 2 2 0 0 -8.849315 -6.653755 -6.653755 4.458195 2 1 1 0 0.156524 1.344755 1.344755 -2.532987 2 1 0 1 0.654856 3.671347 3.671347 -6.687838 2 0 2 0 -8.667104 -5.054498 -5.054498 1.441892 2 0 1 1 -0.371858 -2.081484 -2.081484 3.791110 2 0 0 2 -7.055548 -12.924158 -12.924158 18.792768 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.608074 -0.330342 -0.966362 0.052553 -0.029256 0.028034 2 N -0.565644 0.335333 0.799173 -0.020251 0.011226 -0.020087 3 H -0.000749 0.000066 -2.952776 -0.032302 0.018030 -0.007947 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.869871 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 363.3 Time prior to 1st pass: 363.3 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8515237445 -1.16D+02 4.84D-04 8.09D-05 363.4 d= 0,ls=0.0,diis 2 -92.8515373808 -1.36D-05 2.36D-04 1.33D-05 363.4 d= 0,ls=0.0,diis 3 -92.8515323659 5.01D-06 1.73D-04 5.92D-05 363.5 d= 0,ls=0.0,diis 4 -92.8515389183 -6.55D-06 2.02D-05 4.52D-07 363.5 d= 0,ls=0.0,diis 5 -92.8515389701 -5.18D-08 4.48D-06 8.29D-09 363.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8515389715 -1.39D-09 7.58D-07 1.96D-10 363.6 d= 0,ls=0.0,diis 7 -92.8515389715 -4.60D-11 1.56D-07 3.44D-12 363.6 Total DFT energy = -92.851538971543 One electron energy = -171.144514158391 Coulomb energy = 67.341934997852 Exchange-Corr. energy = -12.506964334553 Nuclear repulsion energy = 23.458004523549 Numeric. integr. density = 13.999999815004 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429587D+01 MO Center= -3.6D-01, 2.1D-01, 3.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984738 2 N s Vector 2 Occ=2.000000D+00 E=-1.018511D+01 MO Center= 3.9D-01, -2.1D-01, -4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984755 1 C s Vector 3 Occ=2.000000D+00 E=-9.573948D-01 MO Center= -7.5D-02, 5.1D-02, -4.3D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524790 2 N s 11 0.193095 2 N s 10 -0.190545 2 N s 2 0.174527 1 C s 6 0.163605 1 C s 1 -0.152000 1 C s Vector 4 Occ=2.000000D+00 E=-5.528235D-01 MO Center= 1.5D-01, -7.9D-02, -9.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.435203 1 C s 15 -0.403210 2 N s 5 -0.291819 1 C pz 19 0.265285 3 H s 20 0.181868 3 H s 9 -0.157351 1 C pz Vector 5 Occ=2.000000D+00 E=-3.960177D-01 MO Center= -2.5D-01, 1.5D-01, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471221 2 N s 12 -0.316095 2 N px 6 -0.301511 1 C s 16 -0.276615 2 N px 5 -0.220891 1 C pz 13 0.177496 2 N py 17 0.155187 2 N py Vector 6 Occ=2.000000D+00 E=-3.669165D-01 MO Center= -3.6D-02, 3.0D-02, -2.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.341419 2 N py 17 0.315812 2 N py 4 0.301095 1 C py 8 0.270651 1 C py 12 0.191382 2 N px 16 0.177027 2 N px 3 0.168778 1 C px 7 0.151713 1 C px Vector 7 Occ=2.000000D+00 E=-3.406354D-01 MO Center= 7.0D-02, -2.9D-02, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402056 2 N pz 18 0.363857 2 N pz 3 0.307182 1 C px 15 0.278364 2 N s 6 0.272187 1 C s 7 0.214192 1 C px 4 -0.172790 1 C py Vector 8 Occ=0.000000D+00 E=-8.176602D-02 MO Center= 7.0D-02, -3.2D-02, -4.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.636153 1 C s 20 -0.563959 3 H s 16 -0.332280 2 N px 18 -0.318213 2 N pz 12 -0.269422 2 N px 14 -0.244356 2 N pz 7 0.230654 1 C px 3 0.215614 1 C px 19 -0.215110 3 H s 17 0.184191 2 N py Vector 9 Occ=0.000000D+00 E= 2.104194D-02 MO Center= 9.0D-02, -4.1D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.581237 1 C py 17 -0.530728 2 N py 4 0.351731 1 C py 13 -0.343705 2 N py 7 0.325811 1 C px 16 -0.297498 2 N px 3 0.197162 1 C px 12 -0.192663 2 N px Vector 10 Occ=0.000000D+00 E= 1.454402D-01 MO Center= 3.9D-02, -1.9D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.646975 3 H s 6 -1.025932 1 C s 9 0.956112 1 C pz 7 0.454009 1 C px 5 0.370304 1 C pz 18 -0.342822 2 N pz 8 -0.248281 1 C py 16 -0.212360 2 N px 3 0.169934 1 C px Vector 11 Occ=0.000000D+00 E= 3.432422D-01 MO Center= 4.6D-01, -2.5D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.364943 2 N s 6 2.163094 1 C s 9 1.407835 1 C pz 7 -1.308736 1 C px 8 0.742758 1 C py 18 0.746132 2 N pz 16 -0.717920 2 N px 17 0.407277 2 N py Vector 12 Occ=0.000000D+00 E= 6.995706D-01 MO Center= 4.2D-01, -2.3D-01, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.931744 1 C py 4 0.916409 1 C py 7 -0.522287 1 C px 3 0.513691 1 C px Vector 13 Occ=0.000000D+00 E= 7.419082D-01 MO Center= 6.7D-01, -3.7D-01, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.923266 1 C pz 7 0.837093 1 C px 3 -0.825989 1 C px 20 0.529700 3 H s 8 -0.463231 1 C py 4 0.460283 1 C py 5 -0.419150 1 C pz 16 -0.236209 2 N px 2 -0.172267 1 C s 15 -0.150421 2 N s Vector 14 Occ=0.000000D+00 E= 8.476295D-01 MO Center= 1.3D-01, -6.6D-02, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.233337 1 C s 5 1.010420 1 C pz 9 -0.824077 1 C pz 18 0.735123 2 N pz 20 -0.676682 3 H s 15 -0.629695 2 N s 16 -0.583985 2 N px 3 -0.467533 1 C px 17 0.332129 2 N py 4 0.268641 1 C py Vector 15 Occ=0.000000D+00 E= 8.672369D-01 MO Center= -6.7D-02, 3.9D-02, -1.4D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.245984 3 H s 20 -0.983183 3 H s 15 0.228633 2 N s 6 -0.219422 1 C s 14 -0.205309 2 N pz 12 -0.172184 2 N px Vector 16 Occ=0.000000D+00 E= 1.121047D+00 MO Center= -3.7D-01, 2.2D-01, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.036344 2 N py 13 -0.907442 2 N py 16 0.580921 2 N px 12 -0.508665 2 N px 8 -0.401486 1 C py 7 -0.225052 1 C px Vector 17 Occ=0.000000D+00 E= 1.126121D+00 MO Center= -4.8D-01, 2.8D-01, 5.8D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089176 2 N pz 14 -0.897116 2 N pz 6 0.710834 1 C s 16 -0.615570 2 N px 12 0.504894 2 N px 15 -0.444364 2 N s 7 -0.361489 1 C px 17 0.352136 2 N py 13 -0.288848 2 N py 8 0.203849 1 C py center of mass -------------- x = -0.03021515 y = 0.03452665 z = -0.19761628 moments of inertia (a.u.) ------------------ 27.213412960631 7.337644946957 14.056600569301 7.337644946957 35.975306609134 -8.029175827192 14.056600569301 -8.029175827192 17.092450589436 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.049755 0.228580 0.228580 -0.407405 1 0 1 0 -0.033282 -0.249508 -0.249508 0.465734 1 0 0 1 -0.829641 1.652502 1.652502 -4.134645 2 2 0 0 -9.132628 -7.803913 -7.803913 6.475198 2 1 1 0 0.275210 1.978847 1.978847 -3.682485 2 1 0 1 0.784015 3.864946 3.864946 -6.945876 2 0 2 0 -8.810206 -5.454346 -5.454346 2.098486 2 0 1 1 -0.443633 -2.182756 -2.182756 3.921880 2 0 0 2 -6.882288 -11.629173 -11.629173 16.376057 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.730276 -0.396421 -0.914064 0.056292 -0.031232 0.049560 2 N -0.684040 0.406305 0.614637 -0.016591 0.009116 -0.028302 3 H -0.000777 0.000121 -2.952715 -0.039701 0.022116 -0.021258 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.851539 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 363.8 Time prior to 1st pass: 363.8 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8303940982 -1.16D+02 5.60D-04 1.08D-04 364.0 d= 0,ls=0.0,diis 2 -92.8304129384 -1.88D-05 2.93D-04 1.90D-05 364.0 d= 0,ls=0.0,diis 3 -92.8304052449 7.69D-06 2.17D-04 8.87D-05 364.0 d= 0,ls=0.0,diis 4 -92.8304151462 -9.90D-06 2.13D-05 4.32D-07 364.1 d= 0,ls=0.0,diis 5 -92.8304151969 -5.07D-08 5.12D-06 1.06D-08 364.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8304151986 -1.71D-09 1.14D-06 5.16D-10 364.1 d= 0,ls=0.0,diis 7 -92.8304151988 -1.10D-10 2.29D-07 7.38D-12 364.2 Total DFT energy = -92.830415198759 One electron energy = -170.706650294057 Coulomb energy = 67.101320866644 Exchange-Corr. energy = -12.481242978863 Nuclear repulsion energy = 23.256157207518 Numeric. integr. density = 13.999999478831 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430324D+01 MO Center= -4.1D-01, 2.4D-01, 2.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984744 2 N s Vector 2 Occ=2.000000D+00 E=-1.018944D+01 MO Center= 4.5D-01, -2.4D-01, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984817 1 C s Vector 3 Occ=2.000000D+00 E=-9.645578D-01 MO Center= -7.9D-02, 5.6D-02, -8.9D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524639 2 N s 11 0.192120 2 N s 10 -0.190214 2 N s 2 0.172221 1 C s 3 -0.158438 1 C px 6 0.156306 1 C s Vector 4 Occ=2.000000D+00 E=-5.313214D-01 MO Center= 1.4D-01, -7.1D-02, -8.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.455272 2 N s 6 0.431913 1 C s 5 -0.277236 1 C pz 19 0.250600 3 H s 20 0.197488 3 H s 9 -0.162577 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048682D-01 MO Center= -2.7D-01, 1.7D-01, 3.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.478604 2 N s 6 -0.339157 1 C s 12 -0.315923 2 N px 16 -0.271095 2 N px 5 -0.219004 1 C pz 13 0.177316 2 N py 17 0.151911 2 N py Vector 6 Occ=2.000000D+00 E=-3.689851D-01 MO Center= -4.9D-02, 4.0D-02, -5.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.345766 2 N py 17 0.324908 2 N py 4 0.294876 1 C py 8 0.263245 1 C py 12 0.194155 2 N px 16 0.182444 2 N px 3 0.165580 1 C px Vector 7 Occ=2.000000D+00 E=-3.352205D-01 MO Center= 1.3D-01, -5.9D-02, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.381528 1 C s 14 0.368254 2 N pz 18 0.353110 2 N pz 3 0.319731 1 C px 15 0.218369 2 N s 7 0.196754 1 C px 4 -0.180113 1 C py Vector 8 Occ=0.000000D+00 E=-9.433394D-02 MO Center= 1.4D-02, 7.7D-04, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.578529 1 C s 20 -0.579734 3 H s 18 -0.390851 2 N pz 14 -0.307907 2 N pz 16 -0.272434 2 N px 19 -0.230086 3 H s 12 -0.223593 2 N px 7 0.187981 1 C px 3 0.183881 1 C px Vector 9 Occ=0.000000D+00 E= 1.835586D-02 MO Center= 1.2D-01, -5.7D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578164 1 C py 17 -0.519386 2 N py 4 0.358534 1 C py 13 -0.340486 2 N py 7 0.324652 1 C px 16 -0.291647 2 N px 3 0.201325 1 C px 12 -0.191191 2 N px Vector 10 Occ=0.000000D+00 E= 1.118785D-01 MO Center= 1.1D-01, -5.6D-02, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.380659 3 H s 9 0.944434 1 C pz 6 -0.761729 1 C s 5 0.401619 1 C pz 7 0.358278 1 C px 18 -0.339264 2 N pz 8 -0.193539 1 C py 16 -0.171774 2 N px 3 0.151459 1 C px Vector 11 Occ=0.000000D+00 E= 3.507021D-01 MO Center= 5.4D-01, -2.9D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.322071 2 N s 6 2.266583 1 C s 7 -1.515109 1 C px 9 1.038551 1 C pz 8 0.859172 1 C py 16 -0.816365 2 N px 18 0.607575 2 N pz 17 0.463324 2 N py 20 -0.449476 3 H s Vector 12 Occ=0.000000D+00 E= 7.010594D-01 MO Center= 4.9D-01, -2.7D-01, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930864 1 C py 4 0.915261 1 C py 7 -0.522702 1 C px 3 0.513940 1 C px Vector 13 Occ=0.000000D+00 E= 7.479273D-01 MO Center= 7.3D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001644 1 C pz 7 0.782183 1 C px 3 -0.755827 1 C px 20 0.665944 3 H s 5 -0.597831 1 C pz 8 -0.431109 1 C py 4 0.419577 1 C py 16 -0.203484 2 N px 2 -0.183586 1 C s Vector 14 Occ=0.000000D+00 E= 8.217307D-01 MO Center= 1.4D-01, -7.2D-02, -4.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.970609 1 C s 5 0.868107 1 C pz 20 -0.849703 3 H s 9 -0.706666 1 C pz 3 -0.575031 1 C px 16 -0.535704 2 N px 18 0.483596 2 N pz 19 0.438094 3 H s 15 -0.430477 2 N s 4 0.329918 1 C py Vector 15 Occ=0.000000D+00 E= 8.780140D-01 MO Center= -5.4D-02, 3.3D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.185443 3 H s 20 -0.809167 3 H s 15 0.640956 2 N s 6 -0.592841 1 C s 16 0.454143 2 N px 18 -0.415818 2 N pz 7 0.379962 1 C px 5 -0.264573 1 C pz 17 -0.258376 2 N py 8 -0.211821 1 C py Vector 16 Occ=0.000000D+00 E= 1.107327D+00 MO Center= -3.8D-01, 2.3D-01, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.242383 2 N pz 14 -1.030641 2 N pz 7 -0.405788 1 C px 6 0.341887 1 C s 15 -0.276774 2 N s 9 -0.239269 1 C pz 8 0.225924 1 C py Vector 17 Occ=0.000000D+00 E= 1.114998D+00 MO Center= -4.2D-01, 2.5D-01, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.034660 2 N py 13 -0.905886 2 N py 16 0.580986 2 N px 12 -0.508677 2 N px 8 -0.402597 1 C py 7 -0.226067 1 C px center of mass -------------- x = -0.02486200 y = 0.03536308 z = -0.25361643 moments of inertia (a.u.) ------------------ 23.209412203899 9.680096101396 13.181398797098 9.680096101396 34.761821138927 -7.544982053868 13.181398797098 -7.544982053868 22.545704194692 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.027588 0.181323 0.181323 -0.335059 1 0 1 0 -0.021647 -0.249291 -0.249291 0.476936 1 0 0 1 -0.760757 2.064898 2.064898 -4.890553 2 2 0 0 -9.491542 -9.011748 -9.011748 8.531954 2 1 1 0 0.423133 2.637252 2.637252 -4.851372 2 1 0 1 0.843512 3.673569 3.673569 -6.503626 2 0 2 0 -8.993251 -5.879068 -5.879068 2.764885 2 0 1 1 -0.474791 -2.062850 -2.062850 3.650909 2 0 0 2 -6.686912 -10.368096 -10.368096 14.049280 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.848896 -0.459870 -0.821831 0.055075 -0.030425 0.061919 2 N -0.775353 0.462293 0.427560 -0.012737 0.006926 -0.027987 3 H -0.000960 0.000104 -2.952489 -0.042338 0.023499 -0.033932 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.830415 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 364.4 Time prior to 1st pass: 364.4 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8091552756 -1.16D+02 5.69D-04 1.11D-04 364.5 d= 0,ls=0.0,diis 2 -92.8091760030 -2.07D-05 2.82D-04 1.56D-05 364.5 d= 0,ls=0.0,diis 3 -92.8091692828 6.72D-06 2.11D-04 7.68D-05 364.5 d= 0,ls=0.0,diis 4 -92.8091778814 -8.60D-06 2.14D-05 3.94D-07 364.6 d= 0,ls=0.0,diis 5 -92.8091779283 -4.69D-08 4.94D-06 8.91D-09 364.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8091779297 -1.39D-09 1.46D-06 8.64D-10 364.6 d= 0,ls=0.0,diis 7 -92.8091779299 -1.85D-10 2.89D-07 1.15D-11 364.7 Total DFT energy = -92.809177929905 One electron energy = -170.197426823556 Coulomb energy = 66.822071857323 Exchange-Corr. energy = -12.454982180758 Nuclear repulsion energy = 23.021159217086 Numeric. integr. density = 14.000000047859 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431114D+01 MO Center= -4.4D-01, 2.6D-01, 1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984711 2 N s Vector 2 Occ=2.000000D+00 E=-1.019431D+01 MO Center= 5.1D-01, -2.8D-01, -3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984841 1 C s Vector 3 Occ=2.000000D+00 E=-9.714479D-01 MO Center= -7.3D-02, 5.5D-02, -1.2D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.530146 2 N s 10 -0.190370 2 N s 11 0.190931 2 N s 3 -0.170224 1 C px 2 0.169091 1 C s Vector 4 Occ=2.000000D+00 E=-5.098115D-01 MO Center= 1.1D-01, -5.4D-02, -6.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.489184 2 N s 6 -0.412805 1 C s 5 0.259585 1 C pz 19 -0.234565 3 H s 20 -0.216094 3 H s 9 0.168852 1 C pz 14 0.160841 2 N pz Vector 5 Occ=2.000000D+00 E=-4.160348D-01 MO Center= -2.8D-01, 1.7D-01, -5.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.490053 2 N s 6 -0.378222 1 C s 12 -0.307605 2 N px 16 -0.253605 2 N px 5 -0.206392 1 C pz 13 0.172177 2 N py 20 0.162037 3 H s Vector 6 Occ=2.000000D+00 E=-3.710371D-01 MO Center= -5.5D-02, 4.5D-02, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.350346 2 N py 17 0.334553 2 N py 4 0.288478 1 C py 8 0.255556 1 C py 12 0.196826 2 N px 16 0.187953 2 N px 3 0.162068 1 C px Vector 7 Occ=2.000000D+00 E=-3.293985D-01 MO Center= 2.2D-01, -1.1D-01, -6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.487824 1 C s 3 0.331330 1 C px 18 0.316635 2 N pz 14 0.311080 2 N pz 4 -0.186577 1 C py 12 -0.187106 2 N px 7 0.177398 1 C px 16 -0.167433 2 N px Vector 8 Occ=0.000000D+00 E=-1.018540D-01 MO Center= -4.5D-02, 3.4D-02, -5.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.629601 3 H s 6 -0.506387 1 C s 18 0.447995 2 N pz 14 0.354404 2 N pz 19 0.247351 3 H s 16 0.200609 2 N px 12 0.167580 2 N px Vector 9 Occ=0.000000D+00 E= 1.524213D-02 MO Center= 1.6D-01, -7.8D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.574034 1 C py 17 -0.507042 2 N py 4 0.366291 1 C py 13 -0.336996 2 N py 7 0.322495 1 C px 16 -0.284859 2 N px 3 0.205784 1 C px 12 -0.189326 2 N px Vector 10 Occ=0.000000D+00 E= 7.127369D-02 MO Center= 2.0D-01, -1.0D-01, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.081239 3 H s 9 0.885082 1 C pz 6 -0.530055 1 C s 5 0.433116 1 C pz 18 -0.349692 2 N pz 7 0.271013 1 C px 14 -0.171389 2 N pz Vector 11 Occ=0.000000D+00 E= 3.607941D-01 MO Center= 5.9D-01, -3.2D-01, -4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.273074 1 C s 15 -2.283263 2 N s 7 -1.661295 1 C px 8 0.940207 1 C py 16 -0.908529 2 N px 9 0.716010 1 C pz 20 -0.570720 3 H s 17 0.514610 2 N py 18 0.436240 2 N pz 12 -0.165256 2 N px Vector 12 Occ=0.000000D+00 E= 7.028133D-01 MO Center= 5.5D-01, -3.0D-01, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930435 1 C py 4 0.914020 1 C py 7 -0.522722 1 C px 3 0.513501 1 C px Vector 13 Occ=0.000000D+00 E= 7.447529D-01 MO Center= 6.6D-01, -3.6D-01, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.115771 1 C pz 20 0.899869 3 H s 5 -0.787517 1 C pz 7 0.601399 1 C px 3 -0.572093 1 C px 8 -0.327141 1 C py 4 0.313833 1 C py 19 -0.313956 3 H s 2 -0.157139 1 C s 16 -0.154533 2 N px Vector 14 Occ=0.000000D+00 E= 8.055665D-01 MO Center= 2.7D-01, -1.4D-01, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.880684 1 C s 3 0.804991 1 C px 5 -0.660929 1 C pz 16 0.608682 2 N px 9 0.511984 1 C pz 20 0.498881 3 H s 4 -0.458602 1 C py 15 0.416311 2 N s 18 -0.357546 2 N pz 17 -0.345398 2 N py Vector 15 Occ=0.000000D+00 E= 8.684668D-01 MO Center= 4.9D-02, -2.5D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.191785 3 H s 20 -0.925521 3 H s 15 0.659673 2 N s 7 0.521876 1 C px 18 -0.432237 2 N pz 16 0.408078 2 N px 6 -0.341511 1 C s 5 -0.303566 1 C pz 8 -0.290701 1 C py 9 0.259068 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091383D+00 MO Center= -4.2D-01, 2.5D-01, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.136571 2 N pz 14 -1.013186 2 N pz 6 0.377549 1 C s 9 -0.342346 1 C pz 7 -0.289999 1 C px 16 0.231185 2 N px 2 -0.215983 1 C s 12 -0.199729 2 N px 15 -0.173348 2 N s 8 0.159631 1 C py Vector 17 Occ=0.000000D+00 E= 1.108459D+00 MO Center= -4.4D-01, 2.7D-01, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032792 2 N py 13 -0.904520 2 N py 16 0.580228 2 N px 12 -0.508164 2 N px 8 -0.403715 1 C py 7 -0.226809 1 C px center of mass -------------- x = 0.00028773 y = 0.02517553 z = -0.28917772 moments of inertia (a.u.) ------------------ 19.778815897754 11.795327227967 10.855606670973 11.795327227967 33.901963714483 -6.224601391731 10.855606670973 -6.224601391731 27.496171465674 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.004838 -0.004750 -0.004750 0.004663 1 0 1 0 -0.004072 -0.171731 -0.171731 0.339390 1 0 0 1 -0.706214 2.332157 2.332157 -5.370529 2 2 0 0 -9.890498 -10.147139 -10.147139 10.403780 2 1 1 0 0.586311 3.241624 3.241624 -5.896936 2 1 0 1 0.795070 3.111114 3.111114 -5.427157 2 0 2 0 -9.194011 -6.272725 -6.272725 3.351439 2 0 1 1 -0.443559 -1.728463 -1.728463 3.013366 2 0 0 2 -6.470966 -9.235397 -9.235397 11.999827 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.966702 -0.521616 -0.690236 0.046456 -0.025503 0.061965 2 N -0.827794 0.495543 0.246192 -0.009405 0.005109 -0.018193 3 H -0.000995 0.000290 -2.952456 -0.037051 0.020394 -0.043772 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.809178 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 364.8 Time prior to 1st pass: 364.8 #quartets = 3.073D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7929766503 -1.16D+02 6.10D-04 1.17D-04 365.1 d= 0,ls=0.0,diis 2 -92.7930006349 -2.40D-05 2.19D-04 8.73D-06 365.2 d= 0,ls=0.0,diis 3 -92.7929973382 3.30D-06 1.65D-04 3.95D-05 365.2 d= 0,ls=0.0,diis 4 -92.7930017564 -4.42D-06 2.52D-05 6.79D-07 365.2 d= 0,ls=0.0,diis 5 -92.7930018322 -7.57D-08 6.37D-06 1.47D-08 365.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7930018347 -2.50D-09 1.87D-06 1.24D-09 365.3 d= 0,ls=0.0,diis 7 -92.7930018350 -2.94D-10 3.10D-07 1.26D-11 365.3 Total DFT energy = -92.793001834954 One electron energy = -169.686077708268 Coulomb energy = 66.544045052316 Exchange-Corr. energy = -12.433602867228 Nuclear repulsion energy = 22.782633688226 Numeric. integr. density = 14.000000371185 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431827D+01 MO Center= -4.5D-01, 2.7D-01, 3.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984659 2 N s Vector 2 Occ=2.000000D+00 E=-1.019901D+01 MO Center= 5.7D-01, -3.1D-01, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984827 1 C s Vector 3 Occ=2.000000D+00 E=-9.765525D-01 MO Center= -6.1D-02, 4.8D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.538604 2 N s 10 -0.190812 2 N s 11 0.189613 2 N s 3 -0.176043 1 C px 2 0.165589 1 C s 12 0.155325 2 N px Vector 4 Occ=2.000000D+00 E=-4.905505D-01 MO Center= 7.1D-02, -3.0D-02, -5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.494333 2 N s 6 -0.374533 1 C s 5 0.244248 1 C pz 20 -0.234499 3 H s 19 -0.221275 3 H s 14 0.199166 2 N pz 9 0.175127 1 C pz 18 0.163070 2 N pz Vector 5 Occ=2.000000D+00 E=-4.298080D-01 MO Center= -2.7D-01, 1.7D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.509317 2 N s 6 -0.421607 1 C s 12 -0.291071 2 N px 16 -0.225762 2 N px 20 0.182936 3 H s 5 -0.177906 1 C pz 13 0.162640 2 N py 2 -0.154215 1 C s Vector 6 Occ=2.000000D+00 E=-3.723199D-01 MO Center= -5.6D-02, 4.6D-02, -8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.354138 2 N py 17 0.343538 2 N py 4 0.282452 1 C py 8 0.248819 1 C py 12 0.199274 2 N px 16 0.193310 2 N px 3 0.158936 1 C px Vector 7 Occ=2.000000D+00 E=-3.236411D-01 MO Center= 3.3D-01, -1.7D-01, -9.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573067 1 C s 3 0.340041 1 C px 18 0.253724 2 N pz 12 -0.235944 2 N px 14 0.235909 2 N pz 16 -0.226897 2 N px 4 -0.191469 1 C py 7 0.162931 1 C px Vector 8 Occ=0.000000D+00 E=-1.027059D-01 MO Center= -9.4D-02, 6.1D-02, -7.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.710046 3 H s 18 0.481414 2 N pz 6 -0.422377 1 C s 14 0.376821 2 N pz 19 0.265989 3 H s Vector 9 Occ=0.000000D+00 E= 1.156666D-02 MO Center= 2.1D-01, -1.0D-01, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.568380 1 C py 17 -0.494605 2 N py 4 0.373845 1 C py 13 -0.333356 2 N py 7 0.319829 1 C px 16 -0.278315 2 N px 3 0.210364 1 C px 12 -0.187580 2 N px Vector 10 Occ=0.000000D+00 E= 3.252265D-02 MO Center= 2.9D-01, -1.5D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.822021 1 C pz 20 0.789231 3 H s 5 0.460274 1 C pz 18 -0.375146 2 N pz 6 -0.343792 1 C s 14 -0.210010 2 N pz 7 0.191605 1 C px Vector 11 Occ=0.000000D+00 E= 3.696582D-01 MO Center= 6.1D-01, -3.3D-01, -3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.232828 2 N s 6 2.211423 1 C s 7 -1.741235 1 C px 8 0.984051 1 C py 16 -0.977453 2 N px 20 -0.563827 3 H s 17 0.552461 2 N py 9 0.422835 1 C pz 18 0.243147 2 N pz 12 -0.190626 2 N px Vector 12 Occ=0.000000D+00 E= 7.048219D-01 MO Center= 6.1D-01, -3.3D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930032 1 C py 4 0.912386 1 C py 7 -0.523331 1 C px 3 0.513402 1 C px Vector 13 Occ=0.000000D+00 E= 7.330881D-01 MO Center= 5.2D-01, -2.8D-01, -3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.101028 1 C pz 20 1.028909 3 H s 5 -0.821217 1 C pz 19 -0.497714 3 H s 3 -0.433904 1 C px 7 0.417041 1 C px 4 0.235898 1 C py 8 -0.223594 1 C py 16 -0.174149 2 N px Vector 14 Occ=0.000000D+00 E= 7.893664D-01 MO Center= 3.4D-01, -1.8D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.830296 1 C px 6 -0.742381 1 C s 16 0.657350 2 N px 5 -0.615434 1 C pz 9 0.537299 1 C pz 15 0.487124 2 N s 4 -0.473401 1 C py 17 -0.373153 2 N py 18 -0.324105 2 N pz 7 -0.205704 1 C px Vector 15 Occ=0.000000D+00 E= 8.563508D-01 MO Center= 2.7D-01, -1.5D-01, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.108197 3 H s 20 -0.963431 3 H s 7 0.598687 1 C px 15 0.477593 2 N s 18 -0.366763 2 N pz 3 -0.351742 1 C px 8 -0.333828 1 C py 9 0.303671 1 C pz 5 -0.269473 1 C pz 2 -0.228405 1 C s Vector 16 Occ=0.000000D+00 E= 1.084226D+00 MO Center= -3.7D-01, 2.2D-01, 1.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.043195 2 N pz 14 0.965570 2 N pz 6 -0.555397 1 C s 2 0.539553 1 C s 9 0.360667 1 C pz 16 -0.240062 2 N px 7 0.179088 1 C px 12 0.160888 2 N px Vector 17 Occ=0.000000D+00 E= 1.102179D+00 MO Center= -4.5D-01, 2.7D-01, 3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.029709 2 N py 13 -0.903113 2 N py 16 0.579421 2 N px 12 -0.508185 2 N px 8 -0.403470 1 C py 7 -0.227033 1 C px center of mass -------------- x = 0.03431673 y = 0.00702997 z = -0.31355562 moments of inertia (a.u.) ------------------ 17.246156345840 13.495594648553 7.340785943799 13.495594648553 33.461918943888 -4.227350166451 7.340785943799 -4.227350166451 31.488827026632 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033467 -0.248869 -0.248869 0.464270 1 0 1 0 0.012029 -0.041155 -0.041155 0.094340 1 0 0 1 -0.676216 2.511614 2.511614 -5.699444 2 2 0 0 -10.273944 -11.107443 -11.107443 11.940941 2 1 1 0 0.745903 3.744889 3.744889 -6.743875 2 1 0 1 0.612227 2.213192 2.213192 -3.814157 2 0 2 0 -9.380320 -6.599428 -6.599428 3.818536 2 0 1 1 -0.337165 -1.210246 -1.210246 2.083328 2 0 0 2 -6.245719 -8.351244 -8.351244 10.456768 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.070261 -0.578115 -0.533932 0.034164 -0.018730 0.049151 2 N -0.850898 0.508953 0.065217 -0.010319 0.005821 0.001382 3 H -0.001005 0.000360 -2.952372 -0.023845 0.012909 -0.050533 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.793002 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 365.5 Time prior to 1st pass: 365.5 #quartets = 3.036D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2139570 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7857731023 -1.15D+02 6.29D-04 1.12D-04 365.8 d= 0,ls=0.0,diis 2 -92.7857975221 -2.44D-05 1.14D-04 3.33D-06 365.8 d= 0,ls=0.0,diis 3 -92.7857975751 -5.30D-08 8.36D-05 4.38D-06 365.9 d= 0,ls=0.0,diis 4 -92.7857979099 -3.35D-07 3.37D-05 1.78D-06 365.9 d= 0,ls=0.0,diis 5 -92.7857981037 -1.94D-07 6.28D-06 1.58D-08 365.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7857981062 -2.57D-09 1.97D-06 1.41D-09 366.0 d= 0,ls=0.0,diis 7 -92.7857981066 -3.39D-10 2.76D-07 1.03D-11 366.0 Total DFT energy = -92.785798106572 One electron energy = -169.329442994091 Coulomb energy = 66.353145618611 Exchange-Corr. energy = -12.422579004251 Nuclear repulsion energy = 22.613078273160 Numeric. integr. density = 14.000000701290 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432192D+01 MO Center= -4.4D-01, 2.7D-01, -6.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984627 2 N s Vector 2 Occ=2.000000D+00 E=-1.020289D+01 MO Center= 6.1D-01, -3.3D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984790 1 C s Vector 3 Occ=2.000000D+00 E=-9.795899D-01 MO Center= -3.9D-02, 3.8D-02, -1.9D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547728 2 N s 10 -0.191433 2 N s 11 0.188169 2 N s 3 -0.176847 1 C px 2 0.162467 1 C s 12 0.159726 2 N px Vector 4 Occ=2.000000D+00 E=-4.737721D-01 MO Center= 4.6D-02, -1.4D-02, -5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.410104 2 N s 6 -0.269616 1 C s 20 -0.268736 3 H s 14 0.248596 2 N pz 5 0.244879 1 C pz 18 0.222717 2 N pz 19 -0.222493 3 H s 9 0.184404 1 C pz Vector 5 Occ=2.000000D+00 E=-4.453493D-01 MO Center= -2.6D-01, 1.6D-01, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.583038 2 N s 6 -0.498028 1 C s 12 -0.273181 2 N px 16 -0.195148 2 N px 2 -0.173617 1 C s 20 0.161868 3 H s 13 0.152475 2 N py Vector 6 Occ=2.000000D+00 E=-3.725718D-01 MO Center= -4.4D-02, 4.2D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356189 2 N py 17 0.350399 2 N py 4 0.278351 1 C py 8 0.244133 1 C py 12 0.200659 2 N px 16 0.197397 2 N px 3 0.156809 1 C px Vector 7 Occ=2.000000D+00 E=-3.188646D-01 MO Center= 4.3D-01, -2.3D-01, -8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.627697 1 C s 3 0.344069 1 C px 12 -0.267297 2 N px 16 -0.266993 2 N px 4 -0.193506 1 C py 18 0.175313 2 N pz 7 0.154989 1 C px 14 0.153788 2 N pz 13 0.152394 2 N py 17 0.152477 2 N py Vector 8 Occ=0.000000D+00 E=-9.550312D-02 MO Center= -9.8D-02, 6.2D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.818378 3 H s 18 0.473466 2 N pz 14 0.360931 2 N pz 6 -0.334471 1 C s 19 0.284738 3 H s 15 -0.213054 2 N s Vector 9 Occ=0.000000D+00 E= 2.749935D-03 MO Center= 3.5D-01, -1.8D-01, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.763282 1 C pz 20 0.476376 3 H s 5 0.471610 1 C pz 18 -0.432593 2 N pz 14 -0.268590 2 N pz 6 -0.194642 1 C s Vector 10 Occ=0.000000D+00 E= 8.711111D-03 MO Center= 2.5D-01, -1.2D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.562946 1 C py 17 -0.485552 2 N py 4 0.379889 1 C py 13 -0.330243 2 N py 7 0.317135 1 C px 16 -0.273535 2 N px 3 0.214010 1 C px 12 -0.186042 2 N px Vector 11 Occ=0.000000D+00 E= 3.754914D-01 MO Center= 6.4D-01, -3.4D-01, -2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.182316 2 N s 6 2.125513 1 C s 7 -1.764190 1 C px 16 -1.014278 2 N px 8 0.995647 1 C py 17 0.571938 2 N py 20 -0.482380 3 H s 12 -0.207272 2 N px 9 0.152079 1 C pz Vector 12 Occ=0.000000D+00 E= 7.066891D-01 MO Center= 6.6D-01, -3.6D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930088 1 C py 4 0.910814 1 C py 7 -0.523964 1 C px 3 0.513107 1 C px Vector 13 Occ=0.000000D+00 E= 7.213357D-01 MO Center= 4.0D-01, -2.2D-01, -5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.102969 3 H s 9 0.966860 1 C pz 5 -0.733476 1 C pz 19 -0.630944 3 H s 3 -0.438849 1 C px 7 0.351915 1 C px 16 -0.261157 2 N px 4 0.238579 1 C py 15 -0.195057 2 N s 8 -0.186854 1 C py Vector 14 Occ=0.000000D+00 E= 7.648647D-01 MO Center= 4.5D-01, -2.4D-01, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.745585 1 C pz 5 -0.714200 1 C pz 3 0.697027 1 C px 16 0.552867 2 N px 6 -0.515597 1 C s 15 0.417815 2 N s 4 -0.401088 1 C py 19 0.338735 3 H s 17 -0.314545 2 N py 18 -0.261928 2 N pz Vector 15 Occ=0.000000D+00 E= 8.556306D-01 MO Center= 3.8D-01, -2.0D-01, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.952296 3 H s 20 -0.896394 3 H s 3 -0.577592 1 C px 7 0.564016 1 C px 18 -0.357421 2 N pz 4 0.322384 1 C py 8 -0.314257 1 C py 15 0.315168 2 N s 9 0.295265 1 C pz 6 0.284418 1 C s Vector 16 Occ=0.000000D+00 E= 1.084607D+00 MO Center= -2.1D-01, 1.3D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934321 2 N pz 14 -0.869344 2 N pz 2 -0.837997 1 C s 6 0.760985 1 C s 9 -0.339434 1 C pz 16 0.216574 2 N px 20 -0.204863 3 H s 19 0.188817 3 H s Vector 17 Occ=0.000000D+00 E= 1.097729D+00 MO Center= -4.4D-01, 2.7D-01, -6.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.026491 2 N py 13 -0.902412 2 N py 16 0.578274 2 N px 12 -0.508374 2 N px 8 -0.402593 1 C py 7 -0.226800 1 C px center of mass -------------- x = 0.08258204 y = -0.01573457 z = -0.33439479 moments of inertia (a.u.) ------------------ 15.795505775964 14.548468891141 2.991665757851 14.548468891141 33.341098205727 -1.774689001838 2.991665757851 -1.774689001838 33.979157577302 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.043596 -0.579785 -0.579785 1.115974 1 0 1 0 0.016603 0.114784 0.114784 -0.212966 1 0 0 1 -0.674982 2.652841 2.652841 -5.980663 2 2 0 0 -10.560366 -11.766293 -11.766293 12.972221 2 1 1 0 0.869795 4.080466 4.080466 -7.291137 2 1 0 1 0.314407 1.090763 1.090763 -1.867118 2 0 2 0 -9.511654 -6.811500 -6.811500 4.111345 2 0 1 1 -0.165462 -0.561521 -0.561521 0.957579 2 0 0 2 -6.042591 -7.833299 -7.833299 9.624006 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.160908 -0.623597 -0.367393 0.021200 -0.011583 0.030558 2 N -0.835462 0.503999 -0.117688 -0.014297 0.008355 0.025465 3 H -0.001242 0.000625 -2.952488 -0.006903 0.003228 -0.056023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.785798 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 366.2 Time prior to 1st pass: 366.2 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7885002152 -1.15D+02 6.52D-04 1.17D-04 366.3 d= 0,ls=0.0,diis 2 -92.7885254159 -2.52D-05 1.24D-04 4.65D-06 366.4 d= 0,ls=0.0,diis 3 -92.7885251792 2.37D-07 9.25D-05 8.52D-06 366.4 d= 0,ls=0.0,diis 4 -92.7885259423 -7.63D-07 3.43D-05 1.38D-06 366.5 d= 0,ls=0.0,diis 5 -92.7885261026 -1.60D-07 7.35D-06 2.12D-08 366.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7885261062 -3.58D-09 1.98D-06 1.31D-09 366.5 d= 0,ls=0.0,diis 7 -92.7885261065 -3.26D-10 2.68D-07 8.89D-12 366.6 Total DFT energy = -92.788526106487 One electron energy = -169.182196678608 Coulomb energy = 66.279721861058 Exchange-Corr. energy = -12.421978750044 Nuclear repulsion energy = 22.535927461107 Numeric. integr. density = 14.000000207662 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432081D+01 MO Center= -4.2D-01, 2.6D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984632 2 N s Vector 2 Occ=2.000000D+00 E=-1.020592D+01 MO Center= 6.5D-01, -3.5D-01, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984744 1 C s Vector 3 Occ=2.000000D+00 E=-9.796161D-01 MO Center= -1.3D-02, 2.6D-02, -2.2D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.557140 2 N s 10 -0.192298 2 N s 11 0.186728 2 N s 3 -0.173297 1 C px 2 0.159983 1 C s 12 0.160398 2 N px Vector 4 Occ=2.000000D+00 E=-4.724844D-01 MO Center= -9.4D-02, 6.7D-02, -5.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.307083 3 H s 14 0.299102 2 N pz 18 0.278789 2 N pz 19 -0.219057 3 H s 5 0.205281 1 C pz 6 0.201322 1 C s Vector 5 Occ=2.000000D+00 E=-4.486267D-01 MO Center= -1.1D-01, 8.3D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.688926 2 N s 6 -0.530084 1 C s 12 -0.212890 2 N px 2 -0.160580 1 C s 10 -0.154402 2 N s Vector 6 Occ=2.000000D+00 E=-3.713731D-01 MO Center= -2.3D-02, 3.2D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356051 2 N py 17 0.354762 2 N py 4 0.276416 1 C py 8 0.241542 1 C py 12 0.201098 2 N px 16 0.200370 2 N px 3 0.156121 1 C px Vector 7 Occ=2.000000D+00 E=-3.156858D-01 MO Center= 5.0D-01, -2.6D-01, -3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.653106 1 C s 3 0.340704 1 C px 16 -0.287027 2 N px 12 -0.282012 2 N px 4 -0.191360 1 C py 17 0.163449 2 N py 13 0.160339 2 N py 7 0.150029 1 C px Vector 8 Occ=0.000000D+00 E=-8.406997D-02 MO Center= 1.2D-02, -1.4D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.908745 3 H s 18 0.379379 2 N pz 15 -0.314553 2 N s 19 0.295947 3 H s 9 0.285571 1 C pz 14 0.276661 2 N pz 6 -0.252551 1 C s 5 0.220517 1 C pz Vector 9 Occ=0.000000D+00 E=-1.074454D-02 MO Center= 3.0D-01, -1.5D-01, -7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.677367 1 C pz 18 -0.543209 2 N pz 5 0.434719 1 C pz 14 -0.353637 2 N pz Vector 10 Occ=0.000000D+00 E= 7.133435D-03 MO Center= 2.8D-01, -1.4D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.558294 1 C py 17 -0.480896 2 N py 4 0.383718 1 C py 13 -0.327508 2 N py 7 0.315326 1 C px 16 -0.271611 2 N px 3 0.216725 1 C px 12 -0.184977 2 N px Vector 11 Occ=0.000000D+00 E= 3.780100D-01 MO Center= 6.4D-01, -3.4D-01, -6.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.137316 2 N s 6 2.042243 1 C s 7 -1.740361 1 C px 16 -1.017526 2 N px 8 0.981459 1 C py 17 0.572693 2 N py 20 -0.373691 3 H s 12 -0.210793 2 N px Vector 12 Occ=0.000000D+00 E= 7.083811D-01 MO Center= 6.9D-01, -3.7D-01, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930333 1 C py 4 0.909102 1 C py 7 -0.525455 1 C px 3 0.513465 1 C px Vector 13 Occ=0.000000D+00 E= 7.129655D-01 MO Center= 3.2D-01, -1.7D-01, -7.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.133658 3 H s 9 0.756477 1 C pz 19 -0.725715 3 H s 5 -0.580283 1 C pz 3 -0.518665 1 C px 7 0.399227 1 C px 16 -0.337222 2 N px 4 0.285100 1 C py 15 -0.218382 2 N s 8 -0.215260 1 C py Vector 14 Occ=0.000000D+00 E= 7.455633D-01 MO Center= 6.1D-01, -3.2D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.944364 1 C pz 5 -0.837293 1 C pz 3 0.564853 1 C px 16 0.380287 2 N px 4 -0.330351 1 C py 6 -0.325834 1 C s 15 0.266588 2 N s 19 0.266437 3 H s 17 -0.217174 2 N py 7 -0.212029 1 C px Vector 15 Occ=0.000000D+00 E= 8.586911D-01 MO Center= 3.5D-01, -1.9D-01, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.873631 3 H s 19 0.863457 3 H s 3 -0.645480 1 C px 7 0.476689 1 C px 18 -0.394542 2 N pz 4 0.360938 1 C py 6 0.356738 1 C s 5 -0.268551 1 C pz 8 -0.265721 1 C py 9 0.259922 1 C pz Vector 16 Occ=0.000000D+00 E= 1.088370D+00 MO Center= 2.3D-02, 5.7D-03, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.088534 1 C s 6 -0.958350 1 C s 18 -0.806928 2 N pz 14 0.740094 2 N pz 9 0.296973 1 C pz 20 0.234270 3 H s 19 -0.220399 3 H s 16 -0.176155 2 N px Vector 17 Occ=0.000000D+00 E= 1.095686D+00 MO Center= -4.2D-01, 2.6D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.022798 2 N py 13 -0.902279 2 N py 16 0.577679 2 N px 12 -0.509610 2 N px 8 -0.400555 1 C py 7 -0.226234 1 C px center of mass -------------- x = 0.13272662 y = -0.03990671 z = -0.35255535 moments of inertia (a.u.) ------------------ 15.533947544287 14.860113220088 -1.788386238081 14.860113220088 33.506380910943 0.913373149696 -1.788386238081 0.913373149696 34.733783430401 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027612 -0.910274 -0.910274 1.792936 1 0 1 0 0.006158 0.272722 0.272722 -0.539286 1 0 0 1 -0.698039 2.763796 2.763796 -6.225631 2 2 0 0 -10.686209 -12.049857 -12.049857 13.413505 2 1 1 0 0.928104 4.214553 4.214553 -7.501002 2 1 0 1 -0.052127 -0.158196 -0.158196 0.264265 2 0 2 0 -9.563129 -6.887308 -6.887308 4.211486 2 0 1 1 0.044093 0.155883 0.155883 -0.267673 2 0 0 2 -5.899929 -7.739742 -7.739742 9.579556 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.225033 -0.654687 -0.193060 0.014014 -0.007742 0.012818 2 N -0.793660 0.484000 -0.302116 -0.022980 0.013627 0.047941 3 H -0.001643 0.000835 -2.952457 0.008966 -0.005885 -0.060759 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 11 energy= -92.788526 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 366.8 Time prior to 1st pass: 366.8 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7994174120 -1.15D+02 6.64D-04 1.29D-04 367.1 d= 0,ls=0.0,diis 2 -92.7994421877 -2.48D-05 2.57D-04 1.86D-05 367.1 d= 0,ls=0.0,diis 3 -92.7994387412 3.45D-06 1.87D-04 5.10D-05 367.2 d= 0,ls=0.0,diis 4 -92.7994441544 -5.41D-06 3.64D-05 1.07D-06 367.2 d= 0,ls=0.0,diis 5 -92.7994442911 -1.37D-07 8.03D-06 2.31D-08 367.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7994442956 -4.42D-09 1.89D-06 1.07D-09 367.3 d= 0,ls=0.0,diis 7 -92.7994442959 -3.11D-10 2.78D-07 8.46D-12 367.3 Total DFT energy = -92.799444295871 One electron energy = -169.198245213154 Coulomb energy = 66.297676953566 Exchange-Corr. energy = -12.428785646717 Nuclear repulsion energy = 22.529909610435 Numeric. integr. density = 14.000000800161 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431640D+01 MO Center= -3.8D-01, 2.4D-01, -2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984670 2 N s Vector 2 Occ=2.000000D+00 E=-1.020767D+01 MO Center= 6.7D-01, -3.5D-01, -7.2D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984701 1 C s Vector 3 Occ=2.000000D+00 E=-9.761065D-01 MO Center= 1.5D-02, 1.2D-02, -2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567876 2 N s 10 -0.193688 2 N s 11 0.185766 2 N s 3 -0.165421 1 C px 2 0.157772 1 C s 12 0.157098 2 N px Vector 4 Occ=2.000000D+00 E=-4.937653D-01 MO Center= -1.4D-01, 9.4D-02, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.335388 1 C s 14 0.298171 2 N pz 15 -0.297950 2 N s 20 -0.272216 3 H s 18 0.263255 2 N pz 19 -0.205147 3 H s 12 0.157526 2 N px Vector 5 Occ=2.000000D+00 E=-4.332061D-01 MO Center= -4.0D-02, 4.2D-02, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609552 2 N s 6 -0.448216 1 C s 12 -0.193069 2 N px 14 0.163649 2 N pz 5 0.152596 1 C pz 16 -0.153004 2 N px 18 0.152725 2 N pz Vector 6 Occ=2.000000D+00 E=-3.687922D-01 MO Center= 3.0D-03, 2.0D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.358518 2 N py 13 0.355118 2 N py 4 0.274973 1 C py 8 0.239303 1 C py 16 0.203238 2 N px 12 0.201310 2 N px 3 0.155878 1 C px Vector 7 Occ=2.000000D+00 E=-3.136982D-01 MO Center= 5.4D-01, -2.8D-01, 4.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.664400 1 C s 3 0.325962 1 C px 16 -0.292544 2 N px 12 -0.283145 2 N px 4 -0.182601 1 C py 17 0.166411 2 N py 13 0.160798 2 N py Vector 8 Occ=0.000000D+00 E=-7.820989D-02 MO Center= 2.2D-01, -1.2D-01, -9.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.844298 3 H s 9 0.451560 1 C pz 15 -0.373587 2 N s 5 0.351215 1 C pz 19 0.276971 3 H s 18 0.205070 2 N pz 6 -0.176869 1 C s Vector 9 Occ=0.000000D+00 E=-8.847496D-05 MO Center= 1.6D-01, -7.3D-02, -3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.644535 2 N pz 9 -0.534224 1 C pz 20 0.429830 3 H s 14 0.410279 2 N pz 5 -0.325359 1 C pz 15 -0.253247 2 N s 16 -0.150749 2 N px Vector 10 Occ=0.000000D+00 E= 6.394437D-03 MO Center= 3.1D-01, -1.5D-01, -9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.555197 1 C py 17 -0.478634 2 N py 4 0.386114 1 C py 13 -0.324095 2 N py 7 0.314732 1 C px 16 -0.271330 2 N px 3 0.218881 1 C px 12 -0.183724 2 N px Vector 11 Occ=0.000000D+00 E= 3.784274D-01 MO Center= 6.4D-01, -3.4D-01, 3.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.091377 2 N s 6 1.971824 1 C s 7 -1.677073 1 C px 16 -0.987787 2 N px 8 0.945016 1 C py 17 0.554722 2 N py 9 -0.369659 1 C pz 18 -0.340300 2 N pz 20 -0.281795 3 H s 12 -0.201523 2 N px Vector 12 Occ=0.000000D+00 E= 7.106385D-01 MO Center= 7.1D-01, -3.8D-01, 3.3D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.930478 1 C py 4 0.907575 1 C py 7 -0.527478 1 C px 3 0.514496 1 C px Vector 13 Occ=0.000000D+00 E= 7.121753D-01 MO Center= 3.1D-01, -1.6D-01, -7.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.074869 3 H s 19 -0.749249 3 H s 3 -0.603032 1 C px 9 0.574631 1 C pz 7 0.497457 1 C px 5 -0.446694 1 C pz 16 -0.356033 2 N px 4 0.334983 1 C py 8 -0.273165 1 C py 17 0.203061 2 N py Vector 14 Occ=0.000000D+00 E= 7.348894D-01 MO Center= 6.9D-01, -3.7D-01, 2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.042353 1 C pz 5 -0.913071 1 C pz 3 0.464726 1 C px 4 -0.277500 1 C py 7 -0.256804 1 C px 16 0.219250 2 N px 6 -0.194181 1 C s 8 0.161623 1 C py Vector 15 Occ=0.000000D+00 E= 8.624458D-01 MO Center= 2.8D-01, -1.5D-01, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.905873 3 H s 19 0.844564 3 H s 3 -0.638470 1 C px 18 -0.429579 2 N pz 7 0.378070 1 C px 6 0.373314 1 C s 4 0.357527 1 C py 12 -0.303159 2 N px 5 -0.286592 1 C pz 14 0.267150 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091724D+00 MO Center= 2.5D-01, -1.2D-01, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.275576 1 C s 6 -1.143296 1 C s 18 -0.669777 2 N pz 14 0.597830 2 N pz 9 0.252557 1 C pz 20 0.247853 3 H s 19 -0.236824 3 H s 15 0.153432 2 N s Vector 17 Occ=0.000000D+00 E= 1.094922D+00 MO Center= -3.8D-01, 2.4D-01, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.018517 2 N py 13 -0.902611 2 N py 16 0.577382 2 N px 12 -0.511676 2 N px 8 -0.397083 1 C py 7 -0.225100 1 C px center of mass -------------- x = 0.18447872 y = -0.06487097 z = -0.36528037 moments of inertia (a.u.) ------------------ 16.542313041410 14.423562923244 -6.517727015578 14.423562923244 34.041282858721 3.565177908594 -6.517727015578 3.565177908594 33.742181567015 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.002001 -1.246795 -1.246795 2.491590 1 0 1 0 -0.010260 0.433018 0.433018 -0.876297 1 0 0 1 -0.740231 2.828507 2.828507 -6.397245 2 2 0 0 -10.638602 -11.953852 -11.953852 13.269102 2 1 1 0 0.910109 4.141507 4.141507 -7.372905 2 1 0 1 -0.424607 -1.387891 -1.387891 2.351175 2 0 2 0 -9.533900 -6.825614 -6.825614 4.117327 2 0 1 1 0.256062 0.859892 0.859892 -1.463721 2 0 0 2 -5.843631 -8.090119 -8.090119 10.336606 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.263212 -0.670968 -0.013186 0.016537 -0.009360 0.000941 2 N -0.726526 0.449784 -0.480802 -0.037666 0.022323 0.063062 3 H -0.002001 0.001018 -2.952520 0.021128 -0.012962 -0.064004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.799444 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 367.5 Time prior to 1st pass: 367.5 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8156278096 -1.15D+02 7.08D-04 1.58D-04 367.6 d= 0,ls=0.0,diis 2 -92.8156525677 -2.48D-05 3.79D-04 5.46D-05 367.6 d= 0,ls=0.0,diis 3 -92.8156481949 4.37D-06 2.54D-04 9.21D-05 367.7 d= 0,ls=0.0,diis 4 -92.8156580933 -9.90D-06 4.75D-05 1.77D-06 367.7 d= 0,ls=0.0,diis 5 -92.8156583339 -2.41D-07 8.14D-06 2.26D-08 367.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8156583384 -4.56D-09 1.76D-06 7.90D-10 367.8 d= 0,ls=0.0,diis 7 -92.8156583386 -2.08D-10 3.00D-07 9.04D-12 367.8 Total DFT energy = -92.815658338634 One electron energy = -169.342987088430 Coulomb energy = 66.384998386177 Exchange-Corr. energy = -12.441291756417 Nuclear repulsion energy = 22.583622120036 Numeric. integr. density = 14.000000539665 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431087D+01 MO Center= -3.4D-01, 2.1D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984716 2 N s Vector 2 Occ=2.000000D+00 E=-1.020728D+01 MO Center= 6.7D-01, -3.5D-01, 9.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984664 1 C s Vector 3 Occ=2.000000D+00 E=-9.699299D-01 MO Center= 4.3D-02, -1.8D-03, -2.8D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580051 2 N s 10 -0.195863 2 N s 11 0.186029 2 N s 2 0.155573 1 C s 3 -0.153497 1 C px Vector 4 Occ=2.000000D+00 E=-5.207923D-01 MO Center= -1.3D-01, 8.9D-02, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.347037 1 C s 14 0.314663 2 N pz 15 -0.312576 2 N s 18 0.260406 2 N pz 20 -0.247110 3 H s 19 -0.214362 3 H s 2 0.150930 1 C s Vector 5 Occ=2.000000D+00 E=-4.171139D-01 MO Center= -8.2D-03, 2.8D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.558520 2 N s 6 -0.412126 1 C s 12 -0.209531 2 N px 16 -0.183977 2 N px 14 0.177970 2 N pz 18 0.169433 2 N pz Vector 6 Occ=2.000000D+00 E=-3.656236D-01 MO Center= 2.7D-02, 9.2D-03, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.363362 2 N py 13 0.354970 2 N py 4 0.272021 1 C py 8 0.235013 1 C py 16 0.207344 2 N px 12 0.202555 2 N px 3 0.155222 1 C px Vector 7 Occ=2.000000D+00 E=-3.122334D-01 MO Center= 5.6D-01, -2.9D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.677866 1 C s 3 0.296452 1 C px 16 -0.289384 2 N px 12 -0.274050 2 N px 5 0.208188 1 C pz 4 -0.165431 1 C py 17 0.164990 2 N py 13 0.155942 2 N py Vector 8 Occ=0.000000D+00 E=-7.657918D-02 MO Center= 3.4D-01, -1.8D-01, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.701813 3 H s 9 0.502111 1 C pz 15 -0.394921 2 N s 5 0.386557 1 C pz 19 0.246553 3 H s 3 -0.159634 1 C px 7 -0.158216 1 C px Vector 9 Occ=0.000000D+00 E= 6.413882D-03 MO Center= 3.4D-01, -1.7D-01, -5.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.554541 1 C py 17 -0.476256 2 N py 4 0.387843 1 C py 13 -0.318847 2 N py 7 0.316435 1 C px 16 -0.271764 2 N px 3 0.221313 1 C px 12 -0.181942 2 N px Vector 10 Occ=0.000000D+00 E= 2.861513D-02 MO Center= 1.0D-01, -4.4D-02, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.772801 3 H s 18 0.676359 2 N pz 15 -0.458055 2 N s 9 -0.432285 1 C pz 14 0.401822 2 N pz 5 -0.233342 1 C pz 16 -0.209416 2 N px Vector 11 Occ=0.000000D+00 E= 3.796529D-01 MO Center= 6.2D-01, -3.2D-01, 1.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.044225 2 N s 6 1.926737 1 C s 7 -1.588586 1 C px 16 -0.928986 2 N px 8 0.895261 1 C py 9 -0.626341 1 C pz 18 -0.532040 2 N pz 17 0.520567 2 N py 20 -0.243332 3 H s 12 -0.182170 2 N px Vector 12 Occ=0.000000D+00 E= 7.141650D-01 MO Center= 7.1D-01, -3.8D-01, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.929560 1 C py 4 0.905952 1 C py 7 -0.530431 1 C px 3 0.516960 1 C px Vector 13 Occ=0.000000D+00 E= 7.231096D-01 MO Center= 3.7D-01, -1.9D-01, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.904871 3 H s 3 -0.710560 1 C px 19 -0.713813 3 H s 7 0.594362 1 C px 4 0.399976 1 C py 9 0.382069 1 C pz 16 -0.357857 2 N px 8 -0.332312 1 C py 5 -0.306252 1 C pz 17 0.204160 2 N py Vector 14 Occ=0.000000D+00 E= 7.300256D-01 MO Center= 7.0D-01, -3.7D-01, 1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.094180 1 C pz 5 -0.973696 1 C pz 3 0.346963 1 C px 20 0.262991 3 H s 7 -0.250686 1 C px 4 -0.215438 1 C py 8 0.162659 1 C py Vector 15 Occ=0.000000D+00 E= 8.655917D-01 MO Center= 2.0D-01, -1.0D-01, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.971665 3 H s 19 0.884703 3 H s 3 -0.585717 1 C px 18 -0.432056 2 N pz 6 0.354771 1 C s 12 -0.336167 2 N px 4 0.328955 1 C py 5 -0.294031 1 C pz 7 0.287306 1 C px 14 0.250261 2 N pz Vector 16 Occ=0.000000D+00 E= 1.094142D+00 MO Center= -3.4D-01, 2.1D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013622 2 N py 13 -0.902595 2 N py 16 0.578399 2 N px 12 -0.515044 2 N px 8 -0.392923 1 C py 7 -0.224212 1 C px Vector 17 Occ=0.000000D+00 E= 1.095452D+00 MO Center= 4.1D-01, -2.1D-01, -3.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.398904 1 C s 6 -1.287896 1 C s 18 -0.535204 2 N pz 14 0.454967 2 N pz 19 -0.253732 3 H s 20 0.252832 3 H s 9 0.220671 1 C pz 15 0.196301 2 N s center of mass -------------- x = 0.23420638 y = -0.08736828 z = -0.36721165 moments of inertia (a.u.) ------------------ 18.799965213777 13.283497614900 -10.737375008189 13.283497614900 34.942349064109 5.924012972303 -10.737375008189 5.924012972303 31.089827224078 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014255 -1.574376 -1.574376 3.163007 1 0 1 0 -0.022480 0.578766 0.578766 -1.180012 1 0 0 1 -0.800390 2.811375 2.811375 -6.423139 2 2 0 0 -10.436032 -11.492136 -11.492136 12.548240 2 1 1 0 0.822447 3.870076 3.870076 -6.917705 2 1 0 1 -0.747498 -2.478546 -2.478546 4.209595 2 0 2 0 -9.435181 -6.637440 -6.637440 3.839699 2 0 1 1 0.439640 1.484801 1.484801 -2.529962 2 0 0 2 -5.881340 -8.844955 -8.844955 11.808570 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.271558 -0.669612 0.173722 0.025793 -0.014751 -0.001842 2 N -0.637751 0.405219 -0.644689 -0.054138 0.032076 0.066010 3 H -0.002083 0.001125 -2.952647 0.028345 -0.017324 -0.064169 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 13 energy= -92.815658 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 368.0 Time prior to 1st pass: 368.0 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8334477604 -1.16D+02 7.43D-04 1.81D-04 368.2 d= 0,ls=0.0,diis 2 -92.8334711163 -2.34D-05 4.51D-04 9.49D-05 368.2 d= 0,ls=0.0,diis 3 -92.8334684601 2.66D-06 2.86D-04 1.12D-04 368.2 d= 0,ls=0.0,diis 4 -92.8334806005 -1.21D-05 5.43D-05 2.37D-06 368.3 d= 0,ls=0.0,diis 5 -92.8334809270 -3.27D-07 7.09D-06 1.81D-08 368.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8334809305 -3.50D-09 1.49D-06 4.77D-10 368.4 d= 0,ls=0.0,diis 7 -92.8334809307 -1.26D-10 3.07D-07 8.81D-12 368.4 Total DFT energy = -92.833480930670 One electron energy = -169.637693745000 Coulomb energy = 66.548932993003 Exchange-Corr. energy = -12.459158096835 Nuclear repulsion energy = 22.714437918162 Numeric. integr. density = 14.000000122943 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430542D+01 MO Center= -2.8D-01, 1.9D-01, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984736 2 N s Vector 2 Occ=2.000000D+00 E=-1.020417D+01 MO Center= 6.5D-01, -3.4D-01, 2.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984631 1 C s Vector 3 Occ=2.000000D+00 E=-9.631354D-01 MO Center= 6.7D-02, -1.4D-02, -3.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.591589 2 N s 10 -0.198780 2 N s 11 0.188179 2 N s 2 0.153742 1 C s Vector 4 Occ=2.000000D+00 E=-5.506398D-01 MO Center= -1.1D-01, 7.9D-02, -6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.333297 2 N pz 6 0.327157 1 C s 15 -0.299060 2 N s 18 0.260734 2 N pz 19 -0.227759 3 H s 20 -0.220439 3 H s 2 0.153090 1 C s Vector 5 Occ=2.000000D+00 E=-4.028233D-01 MO Center= 1.4D-02, 1.7D-02, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.507455 2 N s 6 -0.381113 1 C s 12 -0.234753 2 N px 16 -0.222124 2 N px 14 0.177225 2 N pz 18 0.170282 2 N pz Vector 6 Occ=2.000000D+00 E=-3.631600D-01 MO Center= 4.3D-02, 1.5D-03, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.369582 2 N py 13 0.356554 2 N py 4 0.267451 1 C py 8 0.227679 1 C py 16 0.212347 2 N px 12 0.204862 2 N px 3 0.153666 1 C px Vector 7 Occ=2.000000D+00 E=-3.109864D-01 MO Center= 5.8D-01, -3.0D-01, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.700672 1 C s 16 -0.278953 2 N px 5 0.267880 1 C pz 12 -0.257000 2 N px 3 0.253486 1 C px 9 0.159453 1 C pz 17 0.159473 2 N py Vector 8 Occ=0.000000D+00 E=-7.166476D-02 MO Center= 3.6D-01, -1.8D-01, -3.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.601596 3 H s 9 0.484087 1 C pz 15 -0.413484 2 N s 5 0.360038 1 C pz 3 -0.225796 1 C px 7 -0.226282 1 C px 19 0.225238 3 H s 16 0.164421 2 N px Vector 9 Occ=0.000000D+00 E= 8.024486D-03 MO Center= 3.5D-01, -1.7D-01, 7.7D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.557761 1 C py 17 -0.473969 2 N py 4 0.389403 1 C py 7 0.320467 1 C px 13 -0.312087 2 N py 16 -0.272323 2 N px 3 0.223735 1 C px 12 -0.179312 2 N px Vector 10 Occ=0.000000D+00 E= 6.083631D-02 MO Center= 1.1D-01, -5.2D-02, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.004860 3 H s 18 0.676923 2 N pz 15 -0.644937 2 N s 9 -0.391678 1 C pz 14 0.370244 2 N pz 16 -0.254070 2 N px 5 -0.189253 1 C pz 17 0.159121 2 N py Vector 11 Occ=0.000000D+00 E= 3.848965D-01 MO Center= 6.0D-01, -3.1D-01, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.010321 2 N s 6 1.924777 1 C s 7 -1.491452 1 C px 9 -0.890300 1 C pz 16 -0.848377 2 N px 8 0.839642 1 C py 18 -0.723350 2 N pz 17 0.473399 2 N py 20 -0.272942 3 H s 14 -0.213712 2 N pz Vector 12 Occ=0.000000D+00 E= 7.188749D-01 MO Center= 6.9D-01, -3.6D-01, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927917 1 C py 4 0.904669 1 C py 7 -0.533144 1 C px 3 0.519786 1 C px Vector 13 Occ=0.000000D+00 E= 7.277132D-01 MO Center= 6.9D-01, -3.6D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.950425 1 C pz 5 0.882612 1 C pz 3 -0.489884 1 C px 7 0.437574 1 C px 4 0.298604 1 C py 8 -0.269866 1 C py Vector 14 Occ=0.000000D+00 E= 7.477358D-01 MO Center= 4.0D-01, -2.1D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.698716 3 H s 3 0.688138 1 C px 19 0.600974 3 H s 9 -0.559654 1 C pz 5 0.547187 1 C pz 7 -0.522815 1 C px 4 -0.384752 1 C py 16 0.358561 2 N px 8 0.289522 1 C py 17 -0.202614 2 N py Vector 15 Occ=0.000000D+00 E= 8.649712D-01 MO Center= 1.3D-01, -6.3D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.047554 3 H s 19 0.977770 3 H s 3 -0.491114 1 C px 18 -0.379719 2 N pz 12 -0.341796 2 N px 6 0.299389 1 C s 4 0.276981 1 C py 5 -0.267450 1 C pz 14 0.224248 2 N pz 7 0.213080 1 C px Vector 16 Occ=0.000000D+00 E= 1.093067D+00 MO Center= -2.9D-01, 1.9D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.010068 2 N py 13 -0.902450 2 N py 16 0.580345 2 N px 12 -0.518511 2 N px 8 -0.390543 1 C py 7 -0.224390 1 C px Vector 17 Occ=0.000000D+00 E= 1.102676D+00 MO Center= 5.0D-01, -2.5D-01, 8.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.484893 1 C s 6 -1.354794 1 C s 18 -0.413606 2 N pz 14 0.309915 2 N pz 19 -0.262316 3 H s 20 0.243914 3 H s 15 0.211128 2 N s 9 0.185929 1 C pz center of mass -------------- x = 0.27067026 y = -0.10513226 z = -0.35115093 moments of inertia (a.u.) ------------------ 22.095868088170 11.467982156794 -13.950957462757 11.467982156794 36.087606826562 7.711669592157 -13.950957462757 7.711669592157 26.870356834460 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.016097 -1.819546 -1.819546 3.655189 1 0 1 0 -0.026229 0.696783 0.696783 -1.419795 1 0 0 1 -0.874566 2.665773 2.665773 -6.206113 2 2 0 0 -10.117119 -10.660821 -10.660821 11.204524 2 1 1 0 0.681276 3.399646 3.399646 -6.118016 2 1 0 1 -0.969857 -3.332237 -3.332237 5.694617 2 0 2 0 -9.282206 -6.325472 -6.325472 3.368739 2 0 1 1 0.563396 1.961001 1.961001 -3.358606 2 0 0 2 -6.006565 -9.912356 -9.912356 13.818147 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.236955 -0.646321 0.369855 0.034198 -0.019574 0.003842 2 N -0.537743 0.350988 -0.781773 -0.063851 0.037765 0.055564 3 H -0.002337 0.001213 -2.952830 0.029652 -0.018190 -0.059406 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.05 | ---------------------------------------- | WALL | 0.01 | 0.06 | ---------------------------------------- string: finished bead 14 energy= -92.833481 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 368.6 Time prior to 1st pass: 368.6 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604716 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8492514019 -1.16D+02 6.81D-04 1.61D-04 368.9 d= 0,ls=0.0,diis 2 -92.8492692509 -1.78D-05 4.46D-04 1.01D-04 368.9 d= 0,ls=0.0,diis 3 -92.8492684481 8.03D-07 2.71D-04 9.94D-05 368.9 d= 0,ls=0.0,diis 4 -92.8492793252 -1.09D-05 4.94D-05 1.93D-06 369.0 d= 0,ls=0.0,diis 5 -92.8492795921 -2.67D-07 5.39D-06 1.17D-08 369.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8492795941 -2.08D-09 1.07D-06 2.29D-10 369.0 d= 0,ls=0.0,diis 7 -92.8492795942 -5.96D-11 2.52D-07 5.60D-12 369.1 Total DFT energy = -92.849279594196 One electron energy = -170.130526679131 Coulomb energy = 66.811741912326 Exchange-Corr. energy = -12.481620989121 Nuclear repulsion energy = 22.951126161729 Numeric. integr. density = 13.999999730212 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430062D+01 MO Center= -2.3D-01, 1.6D-01, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984719 2 N s Vector 2 Occ=2.000000D+00 E=-1.019805D+01 MO Center= 6.0D-01, -3.1D-01, 3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984596 1 C s Vector 3 Occ=2.000000D+00 E=-9.582878D-01 MO Center= 7.9D-02, -2.2D-02, -3.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.599696 2 N s 10 -0.201998 2 N s 11 0.192113 2 N s 2 0.153177 1 C s Vector 4 Occ=2.000000D+00 E=-5.796469D-01 MO Center= -9.3D-02, 7.0D-02, -7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.350694 2 N pz 6 0.293418 1 C s 15 -0.280331 2 N s 18 0.263534 2 N pz 19 -0.239853 3 H s 20 -0.195499 3 H s 2 0.150577 1 C s Vector 5 Occ=2.000000D+00 E=-3.913717D-01 MO Center= 1.5D-02, 1.6D-02, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.448913 2 N s 6 -0.340258 1 C s 12 -0.265765 2 N px 16 -0.264288 2 N px 14 0.164740 2 N pz 18 0.159597 2 N pz 13 0.156685 2 N py 3 -0.155450 1 C px 17 0.155733 2 N py Vector 6 Occ=2.000000D+00 E=-3.628295D-01 MO Center= 4.6D-02, -7.9D-04, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.375831 2 N py 13 0.359683 2 N py 4 0.262493 1 C py 8 0.217648 1 C py 16 0.217119 2 N px 12 0.207790 2 N px 3 0.151642 1 C px Vector 7 Occ=2.000000D+00 E=-3.096166D-01 MO Center= 5.7D-01, -2.9D-01, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.733651 1 C s 5 0.312068 1 C pz 16 -0.257450 2 N px 12 -0.231432 2 N px 3 0.203969 1 C px 9 0.174654 1 C pz Vector 8 Occ=0.000000D+00 E=-6.108768D-02 MO Center= 3.2D-01, -1.6D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.557983 3 H s 9 0.437237 1 C pz 15 -0.433187 2 N s 5 0.301823 1 C pz 7 -0.289312 1 C px 3 -0.282078 1 C px 16 0.217274 2 N px 19 0.212198 3 H s 8 0.175502 1 C py 4 0.168732 1 C py Vector 9 Occ=0.000000D+00 E= 1.264475D-02 MO Center= 3.5D-01, -1.7D-01, 6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.565847 1 C py 17 -0.473897 2 N py 4 0.390525 1 C py 7 0.326891 1 C px 13 -0.305046 2 N py 16 -0.273771 2 N px 3 0.225607 1 C px 12 -0.176225 2 N px Vector 10 Occ=0.000000D+00 E= 8.625759D-02 MO Center= 1.2D-01, -6.2D-02, -1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.160250 3 H s 15 -0.792206 2 N s 18 0.660781 2 N pz 9 -0.378768 1 C pz 14 0.335738 2 N pz 16 -0.285745 2 N px 5 -0.177406 1 C pz 17 0.177718 2 N py Vector 11 Occ=0.000000D+00 E= 3.948645D-01 MO Center= 5.8D-01, -3.0D-01, 3.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.015664 2 N s 6 1.976642 1 C s 7 -1.384997 1 C px 9 -1.173698 1 C pz 18 -0.902663 2 N pz 8 0.777659 1 C py 16 -0.750340 2 N px 17 0.416202 2 N py 20 -0.345512 3 H s 14 -0.235809 2 N pz Vector 12 Occ=0.000000D+00 E= 7.240926D-01 MO Center= 6.4D-01, -3.3D-01, 3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.925796 1 C py 4 0.903789 1 C py 7 -0.534833 1 C px 3 0.522120 1 C px Vector 13 Occ=0.000000D+00 E= 7.267234D-01 MO Center= 6.3D-01, -3.3D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.885480 1 C pz 5 0.875948 1 C pz 7 0.497683 1 C px 3 -0.493717 1 C px 8 -0.304453 1 C py 4 0.301979 1 C py 18 0.151726 2 N pz 19 -0.150181 3 H s Vector 14 Occ=0.000000D+00 E= 7.824646D-01 MO Center= 4.6D-01, -2.3D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.779872 1 C px 5 0.630927 1 C pz 7 -0.487598 1 C px 4 -0.438462 1 C py 9 -0.430883 1 C pz 16 0.429397 2 N px 6 -0.409793 1 C s 18 0.378290 2 N pz 19 0.347583 3 H s 20 -0.283251 3 H s Vector 15 Occ=0.000000D+00 E= 8.577391D-01 MO Center= 3.0D-02, -1.2D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.117534 3 H s 20 -1.116111 3 H s 12 -0.315178 2 N px 3 -0.302321 1 C px 18 -0.243560 2 N pz 2 0.231740 1 C s 14 0.221947 2 N pz 9 -0.205629 1 C pz 13 0.186326 2 N py 4 0.172218 1 C py Vector 16 Occ=0.000000D+00 E= 1.092128D+00 MO Center= -2.3D-01, 1.6D-01, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.010038 2 N py 13 -0.902286 2 N py 16 0.583501 2 N px 12 -0.521253 2 N px 8 -0.393198 1 C py 7 -0.227151 1 C px Vector 17 Occ=0.000000D+00 E= 1.110507D+00 MO Center= -3.7D-02, 4.8D-02, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.101762 1 C s 16 -0.879979 2 N px 12 0.622635 2 N px 17 0.500763 2 N py 6 -0.421109 1 C s 18 -0.397375 2 N pz 13 -0.355701 2 N py 9 -0.281126 1 C pz 14 0.208897 2 N pz center of mass -------------- x = 0.27656688 y = -0.10929610 z = -0.31251547 moments of inertia (a.u.) ------------------ 26.009866110478 9.092284290508 -15.614979241519 9.092284290508 37.178036759961 8.620502399480 -15.614979241519 8.620502399480 21.343559870361 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.009454 -1.862601 -1.862601 3.734657 1 0 1 0 -0.023731 0.726077 0.726077 -1.475885 1 0 0 1 -0.954893 2.364697 2.364697 -5.684287 2 2 0 0 -9.741756 -9.451206 -9.451206 9.160656 2 1 1 0 0.515846 2.735013 2.735013 -4.954181 2 1 0 1 -1.064111 -3.853599 -3.853599 6.643088 2 0 2 0 -9.102166 -5.903606 -5.903606 2.705045 2 0 1 1 0.610986 2.230745 2.230745 -3.850503 2 0 0 2 -6.192962 -11.149023 -11.149023 16.105085 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.139346 -0.590807 0.571709 0.033637 -0.019233 0.010410 2 N -0.442719 0.295375 -0.880211 -0.059977 0.035415 0.040069 3 H -0.002383 0.001333 -2.953061 0.026340 -0.016183 -0.050478 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.849280 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 369.3 Time prior to 1st pass: 369.3 #quartets = 3.035D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300908 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604706 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8611125288 -1.16D+02 5.72D-04 1.21D-04 369.7 d= 0,ls=0.0,diis 2 -92.8611250940 -1.26D-05 3.88D-04 7.73D-05 369.8 d= 0,ls=0.0,diis 3 -92.8611248553 2.39D-07 2.33D-04 7.28D-05 369.8 d= 0,ls=0.0,diis 4 -92.8611328146 -7.96D-06 4.04D-05 1.25D-06 369.8 d= 0,ls=0.0,diis 5 -92.8611329871 -1.73D-07 3.99D-06 6.82D-09 369.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8611329883 -1.15D-09 7.38D-07 1.10D-10 369.9 d= 0,ls=0.0,diis 7 -92.8611329883 -2.73D-11 1.79D-07 2.74D-12 369.9 Total DFT energy = -92.861132988326 One electron energy = -170.630902286175 Coulomb energy = 67.075383662974 Exchange-Corr. energy = -12.501882597210 Nuclear repulsion energy = 23.196268232086 Numeric. integr. density = 13.999998888074 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429732D+01 MO Center= -1.9D-01, 1.3D-01, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984676 2 N s Vector 2 Occ=2.000000D+00 E=-1.019124D+01 MO Center= 5.2D-01, -2.7D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984573 1 C s Vector 3 Occ=2.000000D+00 E=-9.544279D-01 MO Center= 7.4D-02, -2.1D-02, -3.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604157 2 N s 10 -0.204918 2 N s 11 0.196646 2 N s 2 0.153616 1 C s Vector 4 Occ=2.000000D+00 E=-6.042299D-01 MO Center= -8.4D-02, 6.3D-02, -7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.364376 2 N pz 18 0.267979 2 N pz 15 -0.266457 2 N s 6 0.259758 1 C s 19 -0.248077 3 H s 20 -0.175328 3 H s Vector 5 Occ=2.000000D+00 E=-3.829068D-01 MO Center= 5.7D-04, 2.3D-02, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.382290 2 N s 16 -0.304122 2 N px 12 -0.296988 2 N px 6 -0.289288 1 C s 3 -0.178525 1 C px 17 0.179263 2 N py 13 0.175171 2 N py Vector 6 Occ=2.000000D+00 E=-3.636729D-01 MO Center= 3.5D-02, 3.6D-03, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.380993 2 N py 13 0.362978 2 N py 4 0.257892 1 C py 16 0.221497 2 N px 12 0.211023 2 N px 8 0.207402 1 C py Vector 7 Occ=2.000000D+00 E=-3.080898D-01 MO Center= 5.2D-01, -2.7D-01, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.766635 1 C s 5 0.339321 1 C pz 16 -0.224887 2 N px 12 -0.198826 2 N px 15 -0.189260 2 N s 9 0.180199 1 C pz 3 0.154499 1 C px Vector 8 Occ=0.000000D+00 E=-4.640415D-02 MO Center= 2.5D-01, -1.2D-01, -2.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.551074 3 H s 15 -0.449149 2 N s 9 0.378294 1 C pz 7 -0.345199 1 C px 3 -0.323446 1 C px 16 0.263644 2 N px 5 0.229084 1 C pz 8 0.207335 1 C py 19 0.201972 3 H s 4 0.192066 1 C py Vector 9 Occ=0.000000D+00 E= 1.827510D-02 MO Center= 3.1D-01, -1.5D-01, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.574872 1 C py 17 -0.474687 2 N py 4 0.391030 1 C py 7 0.334212 1 C px 13 -0.298661 2 N py 16 -0.275967 2 N px 3 0.227332 1 C px 12 -0.173632 2 N px Vector 10 Occ=0.000000D+00 E= 1.008494D-01 MO Center= 1.2D-01, -6.2D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.252328 3 H s 15 -0.885086 2 N s 18 0.635097 2 N pz 9 -0.356882 1 C pz 14 0.304531 2 N pz 16 -0.304601 2 N px 17 0.188245 2 N py 5 -0.179542 1 C pz 7 0.168164 1 C px Vector 11 Occ=0.000000D+00 E= 4.041490D-01 MO Center= 5.2D-01, -2.7D-01, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.044331 1 C s 15 -2.042766 2 N s 9 -1.457112 1 C pz 7 -1.234216 1 C px 18 -1.054343 2 N pz 8 0.691927 1 C py 16 -0.634408 2 N px 20 -0.414524 3 H s 17 0.350297 2 N py 14 -0.241036 2 N pz Vector 12 Occ=0.000000D+00 E= 7.246850D-01 MO Center= 5.3D-01, -2.8D-01, 3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851018 1 C pz 9 -0.764612 1 C pz 7 0.556178 1 C px 3 -0.509112 1 C px 8 -0.336781 1 C py 4 0.310937 1 C py 19 -0.246875 3 H s 18 0.206066 2 N pz Vector 13 Occ=0.000000D+00 E= 7.289619D-01 MO Center= 5.5D-01, -2.8D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.922950 1 C py 4 0.902642 1 C py 7 -0.536573 1 C px 3 0.524767 1 C px Vector 14 Occ=0.000000D+00 E= 7.964803D-01 MO Center= 4.4D-01, -2.3D-01, 4.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.795755 1 C px 5 0.608961 1 C pz 6 -0.535155 1 C s 18 0.498420 2 N pz 7 -0.485616 1 C px 20 0.486961 3 H s 4 -0.451925 1 C py 16 0.419216 2 N px 19 -0.371492 3 H s 8 0.280344 1 C py Vector 15 Occ=0.000000D+00 E= 8.656736D-01 MO Center= 2.3D-02, -3.1D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.096011 3 H s 20 -0.930539 3 H s 9 -0.399188 1 C pz 6 -0.372061 1 C s 5 0.348547 1 C pz 2 0.308799 1 C s 14 0.281829 2 N pz 12 -0.252824 2 N px 16 0.223071 2 N px 15 0.175530 2 N s Vector 16 Occ=0.000000D+00 E= 1.091241D+00 MO Center= -1.9D-01, 1.3D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.011309 2 N py 13 -0.901530 2 N py 16 0.587942 2 N px 12 -0.524120 2 N px 8 -0.398229 1 C py 7 -0.231517 1 C px Vector 17 Occ=0.000000D+00 E= 1.103604D+00 MO Center= -2.5D-01, 1.6D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.044063 2 N px 12 -0.811834 2 N px 2 -0.642035 1 C s 17 -0.602273 2 N py 13 0.469565 2 N py 9 0.455611 1 C pz 18 0.268079 2 N pz 15 0.246798 2 N s 20 0.182086 3 H s 19 -0.174636 3 H s center of mass -------------- x = 0.24393037 y = -0.09441116 z = -0.25739148 moments of inertia (a.u.) ------------------ 30.177699976061 6.546799318570 -15.551056524914 6.546799318570 38.253385507617 8.574804949996 -15.551056524914 8.574804949996 15.386507730227 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.007526 -1.643077 -1.643077 3.293680 1 0 1 0 -0.022442 0.626125 0.626125 -1.274692 1 0 0 1 -1.028170 1.955799 1.955799 -4.939768 2 2 0 0 -9.376174 -8.022560 -8.022560 6.668947 2 1 1 0 0.353447 1.968868 1.968868 -3.584289 2 1 0 1 -1.034373 -3.982589 -3.982589 6.930805 2 0 2 0 -8.933924 -5.440958 -5.440958 1.947992 2 0 1 1 0.588754 2.274917 2.274917 -3.961080 2 0 0 2 -6.416299 -12.448643 -12.448643 18.480987 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.977082 -0.502615 0.768399 0.027986 -0.016010 0.014810 2 N -0.366607 0.248497 -0.942428 -0.049328 0.029138 0.026211 3 H -0.002563 0.001520 -2.953163 0.021342 -0.013129 -0.041021 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 16 energy= -92.861133 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 370.2 Time prior to 1st pass: 370.2 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300906 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604706 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8697805057 -1.16D+02 4.48D-04 7.82D-05 370.3 d= 0,ls=0.0,diis 2 -92.8697882075 -7.70D-06 3.11D-04 4.99D-05 370.4 d= 0,ls=0.0,diis 3 -92.8697882675 -6.00D-08 1.85D-04 4.53D-05 370.4 d= 0,ls=0.0,diis 4 -92.8697931991 -4.93D-06 3.06D-05 6.92D-07 370.4 d= 0,ls=0.0,diis 5 -92.8697932939 -9.48D-08 2.85D-06 3.53D-09 370.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8697932945 -5.83D-10 4.97D-07 5.66D-11 370.5 d= 0,ls=0.0,diis 7 -92.8697932945 -1.36D-11 1.15D-07 1.12D-12 370.6 Total DFT energy = -92.869793294521 One electron energy = -171.056793064667 Coulomb energy = 67.298799384086 Exchange-Corr. energy = -12.517904661844 Nuclear repulsion energy = 23.406105047904 Numeric. integr. density = 13.999999549793 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429535D+01 MO Center= -1.5D-01, 1.1D-01, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018497D+01 MO Center= 4.1D-01, -2.1D-01, 5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.508572D-01 MO Center= 6.3D-02, -1.7D-02, -2.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606612 2 N s 10 -0.207383 2 N s 11 0.200948 2 N s 5 -0.163915 1 C pz 2 0.154493 1 C s Vector 4 Occ=2.000000D+00 E=-6.242543D-01 MO Center= -7.2D-02, 5.4D-02, -8.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.373861 2 N pz 18 0.273712 2 N pz 15 -0.257436 2 N s 19 -0.253035 3 H s 6 0.229482 1 C s 20 -0.159382 3 H s Vector 5 Occ=2.000000D+00 E=-3.765205D-01 MO Center= -1.1D-02, 2.8D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.337733 2 N px 12 0.324451 2 N px 15 -0.306848 2 N s 6 0.230795 1 C s 3 0.200872 1 C px 17 -0.200032 2 N py 13 -0.192255 2 N py 7 0.162053 1 C px Vector 6 Occ=2.000000D+00 E=-3.648349D-01 MO Center= 2.3D-02, 8.0D-03, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.384819 2 N py 13 0.365648 2 N py 4 0.253687 1 C py 16 0.225868 2 N px 12 0.214616 2 N px 8 0.197992 1 C py Vector 7 Occ=2.000000D+00 E=-3.064794D-01 MO Center= 4.4D-01, -2.2D-01, 7.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.795167 1 C s 5 0.352354 1 C pz 15 -0.246132 2 N s 16 -0.182977 2 N px 9 0.180429 1 C pz 12 -0.160228 2 N px 1 -0.152303 1 C s Vector 8 Occ=0.000000D+00 E=-2.839530D-02 MO Center= 1.9D-01, -8.7D-02, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.561993 3 H s 15 -0.458751 2 N s 7 -0.395388 1 C px 3 -0.348981 1 C px 9 0.312798 1 C pz 16 0.306754 2 N px 8 0.236994 1 C py 4 0.207219 1 C py 12 0.199308 2 N px 19 0.189764 3 H s Vector 9 Occ=0.000000D+00 E= 2.371226D-02 MO Center= 2.6D-01, -1.2D-01, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.582612 1 C py 17 -0.475210 2 N py 4 0.390867 1 C py 7 0.341961 1 C px 13 -0.292944 2 N py 16 -0.278922 2 N px 3 0.229418 1 C px 12 -0.171942 2 N px Vector 10 Occ=0.000000D+00 E= 1.057233D-01 MO Center= 9.9D-02, -5.3D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.299372 3 H s 15 -0.932890 2 N s 18 0.609587 2 N pz 9 -0.308251 1 C pz 16 -0.307272 2 N px 14 0.277110 2 N pz 7 0.228173 1 C px 17 0.189945 2 N py 5 -0.185156 1 C pz 12 -0.153522 2 N px Vector 11 Occ=0.000000D+00 E= 4.104323D-01 MO Center= 4.3D-01, -2.2D-01, 5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.109600 1 C s 15 -2.079083 2 N s 9 -1.713723 1 C pz 18 -1.176229 2 N pz 7 -1.028091 1 C px 8 0.576465 1 C py 16 -0.505844 2 N px 20 -0.464520 3 H s 17 0.278393 2 N py 14 -0.234209 2 N pz Vector 12 Occ=0.000000D+00 E= 7.180937D-01 MO Center= 4.0D-01, -2.1D-01, 1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.851925 1 C pz 9 -0.601013 1 C pz 7 0.514302 1 C px 19 -0.461118 3 H s 3 -0.434371 1 C px 20 0.392708 3 H s 8 -0.311326 1 C py 18 0.308591 2 N pz 4 0.268359 1 C py 2 -0.169768 1 C s Vector 13 Occ=0.000000D+00 E= 7.332563D-01 MO Center= 4.4D-01, -2.2D-01, 5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.919097 1 C py 4 0.900651 1 C py 7 -0.539461 1 C px 3 0.528634 1 C px Vector 14 Occ=0.000000D+00 E= 7.714443D-01 MO Center= 3.2D-01, -1.6D-01, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.769480 1 C px 20 0.708801 3 H s 19 -0.612797 3 H s 7 -0.601918 1 C px 4 -0.446103 1 C py 18 0.389302 2 N pz 6 -0.381838 1 C s 8 0.355595 1 C py 5 0.352071 1 C pz 16 0.304103 2 N px Vector 15 Occ=0.000000D+00 E= 9.077051D-01 MO Center= 1.5D-01, -6.5D-02, -2.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.863034 3 H s 6 0.815637 1 C s 5 -0.621591 1 C pz 20 0.585141 3 H s 2 -0.446449 1 C s 18 -0.379821 2 N pz 9 0.351412 1 C pz 16 -0.344581 2 N px 3 -0.321076 1 C px 14 -0.309817 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090367D+00 MO Center= -1.5D-01, 1.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.011990 2 N py 13 -0.899745 2 N py 16 0.593983 2 N px 12 -0.528102 2 N px 8 -0.403419 1 C py 7 -0.236785 1 C px Vector 17 Occ=0.000000D+00 E= 1.097671D+00 MO Center= -2.1D-01, 1.4D-01, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.014947 2 N px 12 -0.837897 2 N px 17 -0.592896 2 N py 2 -0.547825 1 C s 13 0.490256 2 N py 9 0.430635 1 C pz 15 0.199529 2 N s 5 -0.181370 1 C pz 18 0.179376 2 N pz 7 -0.157766 1 C px center of mass -------------- x = 0.19736189 y = -0.07258105 z = -0.19750257 moments of inertia (a.u.) ------------------ 34.134608837888 4.168824114379 -13.894172836878 4.168824114379 39.283281525781 7.654572362928 -13.894172836878 7.654572362928 9.801505338501 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006804 -1.328870 -1.328870 2.664545 1 0 1 0 -0.021170 0.479316 0.479316 -0.979803 1 0 0 1 -1.091537 1.519704 1.519704 -4.130946 2 2 0 0 -9.062754 -6.663117 -6.663117 4.263480 2 1 1 0 0.213616 1.245701 1.245701 -2.277787 2 1 0 1 -0.896961 -3.660597 -3.660597 6.424233 2 0 2 0 -8.793666 -5.013980 -5.013980 1.234294 2 0 1 1 0.508083 2.071835 2.071835 -3.635586 2 0 0 2 -6.627325 -13.691786 -13.691786 20.756247 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.782676 -0.398165 0.944028 0.020820 -0.011956 0.016767 2 N -0.289824 0.201097 -0.977405 -0.036834 0.021883 0.016766 3 H -0.002742 0.001503 -2.953280 0.016014 -0.009927 -0.033533 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 17 energy= -92.869793 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 370.8 Time prior to 1st pass: 370.8 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300906 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604706 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8767732290 -1.16D+02 3.06D-04 3.67D-05 371.1 d= 0,ls=0.0,diis 2 -92.8767771402 -3.91D-06 2.05D-04 2.04D-05 371.1 d= 0,ls=0.0,diis 3 -92.8767769536 1.87D-07 1.25D-04 2.07D-05 371.2 d= 0,ls=0.0,diis 4 -92.8767791863 -2.23D-06 1.93D-05 2.65D-07 371.2 d= 0,ls=0.0,diis 5 -92.8767792223 -3.60D-08 1.84D-06 1.42D-09 371.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8767792225 -2.34D-10 3.23D-07 2.97D-11 371.3 d= 0,ls=0.0,diis 7 -92.8767792225 -6.05D-12 6.46D-08 3.45D-13 371.4 Total DFT energy = -92.876779222530 One electron energy = -171.485924881676 Coulomb energy = 67.520944470599 Exchange-Corr. energy = -12.533938464743 Nuclear repulsion energy = 23.622139653290 Numeric. integr. density = 14.000000420304 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429384D+01 MO Center= -8.7D-02, 6.8D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.017937D+01 MO Center= 3.2D-01, -1.6D-01, 5.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984590 1 C s Vector 3 Occ=2.000000D+00 E=-9.482988D-01 MO Center= 6.8D-02, -2.1D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608972 2 N s 10 -0.209660 2 N s 11 0.204887 2 N s 5 -0.177623 1 C pz 2 0.155149 1 C s Vector 4 Occ=2.000000D+00 E=-6.428767D-01 MO Center= -4.0D-02, 3.5D-02, -8.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.380539 2 N pz 18 0.279850 2 N pz 19 -0.256912 3 H s 15 -0.248707 2 N s 6 0.201515 1 C s Vector 5 Occ=2.000000D+00 E=-3.718546D-01 MO Center= 8.3D-03, 1.6D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.364002 2 N px 12 0.346429 2 N px 3 0.221382 1 C px 17 -0.218735 2 N py 15 -0.213780 2 N s 13 -0.208229 2 N py 7 0.171209 1 C px 6 0.158785 1 C s Vector 6 Occ=2.000000D+00 E=-3.664647D-01 MO Center= 3.6D-02, -5.9D-04, -2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.387175 2 N py 13 0.367230 2 N py 4 0.249450 1 C py 16 0.231192 2 N px 12 0.219283 2 N px 8 0.188937 1 C py Vector 7 Occ=2.000000D+00 E=-3.048438D-01 MO Center= 3.6D-01, -1.8D-01, 8.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.820123 1 C s 5 0.354180 1 C pz 15 -0.296083 2 N s 9 0.177431 1 C pz 1 -0.160795 1 C s Vector 8 Occ=0.000000D+00 E=-4.701041D-03 MO Center= 1.4D-01, -6.4D-02, -8.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.559183 3 H s 7 -0.449130 1 C px 15 -0.445094 2 N s 3 -0.361483 1 C px 16 0.360845 2 N px 8 0.271997 1 C py 9 0.245892 1 C pz 12 0.224052 2 N px 4 0.217106 1 C py 17 -0.212694 2 N py Vector 9 Occ=0.000000D+00 E= 2.881123D-02 MO Center= 2.2D-01, -1.0D-01, 2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588544 1 C py 17 -0.474997 2 N py 4 0.389692 1 C py 7 0.351435 1 C px 13 -0.287248 2 N py 16 -0.283633 2 N px 3 0.232696 1 C px 12 -0.171523 2 N px Vector 10 Occ=0.000000D+00 E= 1.029879D-01 MO Center= 7.3D-02, -3.9D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.339258 3 H s 15 -0.967447 2 N s 18 0.600631 2 N pz 16 -0.273500 2 N px 7 0.262192 1 C px 14 0.253274 2 N pz 9 -0.222531 1 C pz 5 -0.187379 1 C pz 17 0.172621 2 N py 8 -0.160010 1 C py Vector 11 Occ=0.000000D+00 E= 4.140578D-01 MO Center= 3.5D-01, -1.8D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.176358 1 C s 15 -2.121112 2 N s 9 -1.929533 1 C pz 18 -1.274906 2 N pz 7 -0.773854 1 C px 20 -0.504794 3 H s 8 0.432191 1 C py 16 -0.373940 2 N px 14 -0.219242 2 N pz 17 0.203535 2 N py Vector 12 Occ=0.000000D+00 E= 6.982570D-01 MO Center= 2.6D-01, -1.4D-01, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.831267 1 C pz 20 0.763953 3 H s 19 -0.756291 3 H s 18 0.422104 2 N pz 9 -0.392637 1 C pz 2 -0.271825 1 C s 7 0.249662 1 C px 6 -0.248110 1 C s 3 -0.172522 1 C px 15 0.170989 2 N s Vector 13 Occ=0.000000D+00 E= 7.369155D-01 MO Center= 3.4D-01, -1.7D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.913171 1 C py 4 0.896714 1 C py 7 -0.545279 1 C px 3 0.535452 1 C px Vector 14 Occ=0.000000D+00 E= 7.489742D-01 MO Center= 2.9D-01, -1.4D-01, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.857454 1 C px 7 -0.809013 1 C px 4 -0.511747 1 C py 8 0.487406 1 C py 20 0.473065 3 H s 19 -0.392834 3 H s 9 0.279007 1 C pz 6 -0.189484 1 C s 18 0.188388 2 N pz 16 0.172893 2 N px Vector 15 Occ=0.000000D+00 E= 9.530671D-01 MO Center= 2.2D-01, -1.0D-01, 2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.132485 1 C s 5 -0.722167 1 C pz 19 -0.697390 3 H s 2 -0.678964 1 C s 18 -0.457729 2 N pz 20 0.365386 3 H s 15 -0.344288 2 N s 16 -0.326826 2 N px 14 -0.304372 2 N pz 3 -0.274427 1 C px Vector 16 Occ=0.000000D+00 E= 1.089460D+00 MO Center= -8.7D-02, 6.8D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.010723 2 N py 13 -0.895975 2 N py 16 0.603529 2 N px 12 -0.535010 2 N px 8 -0.408206 1 C py 7 -0.243750 1 C px Vector 17 Occ=0.000000D+00 E= 1.093076D+00 MO Center= -1.5D-01, 1.1D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.997411 2 N px 12 -0.858019 2 N px 17 -0.594443 2 N py 13 0.511710 2 N py 2 -0.439701 1 C s 9 0.342893 1 C pz 7 -0.276881 1 C px 5 -0.175501 1 C pz 8 0.170646 1 C py center of mass -------------- x = 0.18661960 y = -0.06829119 z = -0.15433933 moments of inertia (a.u.) ------------------ 37.302306074882 2.192983738590 -11.011341819283 2.192983738590 40.044326369230 6.016021714476 -11.011341819283 6.016021714476 5.174564625925 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.014900 -1.267039 -1.267039 2.519178 1 0 1 0 -0.008806 0.456468 0.456468 -0.921742 1 0 0 1 -1.142554 1.202716 1.202716 -3.547985 2 2 0 0 -8.819385 -5.634423 -5.634423 2.449461 2 1 1 0 0.109276 0.688928 0.688928 -1.268581 2 1 0 1 -0.677419 -2.899073 -2.899073 5.120727 2 0 2 0 -8.677417 -4.674257 -4.674257 0.671097 2 0 1 1 0.381014 1.624360 1.624360 -2.867706 2 0 0 2 -6.775995 -14.733048 -14.733048 22.690100 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.613425 -0.304134 1.072781 0.013060 -0.007563 0.015175 2 N -0.165491 0.128791 -1.004479 -0.022888 0.013799 0.008510 3 H -0.002938 0.001530 -2.953320 0.009829 -0.006236 -0.023685 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.876779 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 371.6 Time prior to 1st pass: 371.6 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300906 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604706 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816748081 -1.17D+02 1.51D-04 7.64D-06 371.8 d= 0,ls=0.0,diis 2 -92.8816761470 -1.34D-06 6.57D-05 1.18D-06 371.8 d= 0,ls=0.0,diis 3 -92.8816759313 2.16D-07 4.78D-05 3.24D-06 371.9 d= 0,ls=0.0,diis 4 -92.8816762706 -3.39D-07 6.99D-06 3.01D-08 371.9 d= 0,ls=0.0,diis 5 -92.8816762747 -4.11D-09 8.56D-07 3.45D-10 372.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816762747 -5.19D-11 1.69D-07 8.74D-12 372.0 d= 0,ls=0.0,diis 7 -92.8816762747 -2.05D-12 1.62D-08 2.73D-14 372.0 Total DFT energy = -92.881676274716 One electron energy = -172.107748893329 Coulomb energy = 67.837985433736 Exchange-Corr. energy = -12.556686983462 Nuclear repulsion energy = 23.944774168340 Numeric. integr. density = 14.000001115813 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429178D+01 MO Center= 1.7D-02, 8.0D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017322D+01 MO Center= 2.6D-01, -1.3D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.499463D-01 MO Center= 1.0D-01, -4.1D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611687 2 N s 10 -0.211732 2 N s 11 0.207957 2 N s 5 -0.188023 1 C pz 2 0.155842 1 C s Vector 4 Occ=2.000000D+00 E=-6.600518D-01 MO Center= 2.0D-02, 6.5D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386115 2 N pz 18 0.283737 2 N pz 19 -0.261117 3 H s 15 -0.241033 2 N s 6 0.177062 1 C s Vector 5 Occ=2.000000D+00 E=-3.709783D-01 MO Center= 7.3D-02, -2.1D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375640 2 N px 12 0.356735 2 N px 17 -0.240681 2 N py 3 0.234559 1 C px 13 -0.228585 2 N py 7 0.172830 1 C px 4 -0.150590 1 C py Vector 6 Occ=2.000000D+00 E=-3.700025D-01 MO Center= 8.8D-02, -3.1D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.382696 2 N py 13 0.363354 2 N py 4 0.243163 1 C py 16 0.243936 2 N px 12 0.231607 2 N px 8 0.177942 1 C py 3 0.154995 1 C px Vector 7 Occ=2.000000D+00 E=-3.022010D-01 MO Center= 3.0D-01, -1.4D-01, 8.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840468 1 C s 5 0.351628 1 C pz 15 -0.332236 2 N s 9 0.173616 1 C pz 1 -0.166937 1 C s Vector 8 Occ=0.000000D+00 E= 2.555021D-02 MO Center= 1.6D-01, -6.8D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.526200 1 C px 16 -0.437205 2 N px 20 -0.426499 3 H s 3 0.368109 1 C px 8 -0.338608 1 C py 15 0.323624 2 N s 17 0.276221 2 N py 12 -0.257572 2 N px 4 -0.235371 1 C py 9 -0.169812 1 C pz Vector 9 Occ=0.000000D+00 E= 3.517058D-02 MO Center= 2.0D-01, -9.2D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588032 1 C py 17 -0.471328 2 N py 4 0.382470 1 C py 7 0.374819 1 C px 16 -0.300430 2 N px 13 -0.278812 2 N py 3 0.243791 1 C px 12 -0.177718 2 N px Vector 10 Occ=0.000000D+00 E= 9.418645D-02 MO Center= 3.0D-02, -1.8D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.428040 3 H s 15 -1.025734 2 N s 18 0.631201 2 N pz 14 0.237859 2 N pz 7 0.204054 1 C px 5 -0.180219 1 C pz 19 0.154900 3 H s Vector 11 Occ=0.000000D+00 E= 4.165647D-01 MO Center= 2.8D-01, -1.4D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.261626 1 C s 15 -2.189990 2 N s 9 -2.106717 1 C pz 18 -1.346418 2 N pz 20 -0.520201 3 H s 7 -0.470592 1 C px 8 0.260250 1 C py 16 -0.239280 2 N px 14 -0.198366 2 N pz Vector 12 Occ=0.000000D+00 E= 6.722384D-01 MO Center= 1.5D-01, -7.9D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.933075 3 H s 19 0.877126 3 H s 5 -0.748874 1 C pz 18 -0.459575 2 N pz 2 0.315033 1 C s 6 0.273854 1 C s 9 0.239351 1 C pz 15 -0.227838 2 N s Vector 13 Occ=0.000000D+00 E= 7.394175D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.894158 1 C py 4 0.880416 1 C py 7 -0.569948 1 C px 3 0.561188 1 C px Vector 14 Occ=0.000000D+00 E= 7.412029D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.868579 1 C px 7 -0.868323 1 C px 4 -0.555912 1 C py 8 0.557692 1 C py 9 0.223451 1 C pz 20 0.171451 3 H s Vector 15 Occ=0.000000D+00 E= 9.852648D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.390055 1 C s 2 -0.912629 1 C s 5 -0.760129 1 C pz 19 -0.558927 3 H s 18 -0.530508 2 N pz 15 -0.362401 2 N s 14 -0.240641 2 N pz 9 0.213935 1 C pz 16 -0.207709 2 N px 20 0.185018 3 H s Vector 16 Occ=0.000000D+00 E= 1.089078D+00 MO Center= 1.8D-02, 7.6D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.997700 2 N py 13 -0.879992 2 N py 16 0.635948 2 N px 12 -0.560918 2 N px 8 -0.411329 1 C py 7 -0.262186 1 C px Vector 17 Occ=0.000000D+00 E= 1.089859D+00 MO Center= -2.5D-02, 3.6D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.988676 2 N px 12 -0.867881 2 N px 17 -0.631277 2 N py 13 0.554171 2 N py 7 -0.373622 1 C px 8 0.241799 1 C py 2 -0.234736 1 C s 9 0.193504 1 C pz center of mass -------------- x = 0.23535176 y = -0.09761543 z = -0.15079180 moments of inertia (a.u.) ------------------ 39.032765800814 0.776911384799 -7.153735000495 0.776911384799 40.040189937501 3.832097755361 -7.153735000495 3.832097755361 1.853382589903 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.073522 -1.625237 -1.625237 3.176952 1 0 1 0 0.024674 0.671138 0.671138 -1.317602 1 0 0 1 -1.177207 1.161464 1.161464 -3.500134 2 2 0 0 -8.645123 -5.054200 -5.054200 1.463278 2 1 1 0 0.046706 0.372719 0.372719 -0.698732 2 1 0 1 -0.405476 -1.753808 -1.753808 3.102140 2 0 2 0 -8.577645 -4.458913 -4.458913 0.340181 2 0 1 1 0.225406 0.972442 0.972442 -1.719478 2 0 0 2 -6.856726 -15.397333 -15.397333 23.937940 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.492626 -0.237546 1.125575 0.002942 -0.001909 -0.001781 2 N 0.032040 0.015163 -1.042861 -0.006556 0.004370 0.010137 3 H -0.003084 0.001535 -2.953560 0.003614 -0.002461 -0.008355 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.881676 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 372.3 Time prior to 1st pass: 372.3 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827041242 -1.17D+02 2.50D-05 3.21D-07 372.6 d= 0,ls=0.0,diis 2 -92.8827041514 -2.72D-08 1.92D-05 1.59D-07 372.7 d= 0,ls=0.0,diis 3 -92.8827041490 2.42D-09 1.12D-05 1.76D-07 372.7 d= 0,ls=0.0,diis 4 -92.8827041679 -1.89D-08 1.00D-06 5.59D-10 372.7 d= 0,ls=0.0,diis 5 -92.8827041680 -7.39D-11 1.22D-07 1.09D-11 372.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827041680 -1.63D-12 2.05D-08 1.85D-13 372.8 d= 0,ls=0.0,diis 7 -92.8827041680 -8.53D-14 4.89D-09 1.80D-15 372.8 Total DFT energy = -92.882704168008 One electron energy = -172.319860833892 Coulomb energy = 67.944672923488 Exchange-Corr. energy = -12.565328328329 Nuclear repulsion energy = 24.057812070725 Numeric. integr. density = 14.000001657949 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429092D+01 MO Center= 6.2D-02, -2.5D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984591 2 N s Vector 2 Occ=2.000000D+00 E=-1.017178D+01 MO Center= 1.4D-01, -5.6D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.509179D-01 MO Center= 8.1D-02, -3.3D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613064 2 N s 10 -0.212478 2 N s 11 0.208857 2 N s 5 -0.192445 1 C pz 2 0.155638 1 C s Vector 4 Occ=2.000000D+00 E=-6.663077D-01 MO Center= 4.3D-02, -1.8D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389802 2 N pz 18 0.284452 2 N pz 19 -0.263017 3 H s 15 -0.237144 2 N s 6 0.171436 1 C s Vector 5 Occ=2.000000D+00 E=-3.712287D-01 MO Center= 8.3D-02, -3.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.431682 2 N px 12 0.409930 2 N px 3 0.273235 1 C px 7 0.197984 1 C px Vector 6 Occ=2.000000D+00 E=-3.712287D-01 MO Center= 8.3D-02, -3.4D-02, -2.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.432170 2 N py 13 0.410394 2 N py 4 0.273544 1 C py 8 0.198208 1 C py Vector 7 Occ=2.000000D+00 E=-3.015098D-01 MO Center= 1.6D-01, -6.4D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844865 1 C s 5 0.353581 1 C pz 15 -0.340022 2 N s 9 0.173713 1 C pz 1 -0.168274 1 C s 18 -0.153491 2 N pz 14 -0.150796 2 N pz Vector 8 Occ=0.000000D+00 E= 3.669045D-02 MO Center= 1.2D-01, -4.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.696683 1 C px 16 -0.557423 2 N px 3 0.450987 1 C px 12 -0.327734 2 N px Vector 9 Occ=0.000000D+00 E= 3.669045D-02 MO Center= 1.2D-01, -4.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.697749 1 C py 17 -0.558272 2 N py 4 0.451675 1 C py 13 -0.328234 2 N py Vector 10 Occ=0.000000D+00 E= 9.098388D-02 MO Center= -1.0D-02, 4.3D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.512499 3 H s 15 -1.084663 2 N s 18 0.647858 2 N pz 14 0.227611 2 N pz 19 0.180781 3 H s 5 -0.167098 1 C pz 6 -0.153483 1 C s Vector 11 Occ=0.000000D+00 E= 4.169175D-01 MO Center= 1.4D-01, -6.0D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.286519 1 C s 15 -2.206871 2 N s 9 -2.183318 1 C pz 18 -1.380464 2 N pz 20 -0.525451 3 H s 14 -0.193871 2 N pz Vector 12 Occ=0.000000D+00 E= 6.640023D-01 MO Center= 4.4D-02, -1.8D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.950099 3 H s 19 0.892604 3 H s 5 -0.727710 1 C pz 18 -0.463497 2 N pz 2 0.323454 1 C s 6 0.271529 1 C s 15 -0.247556 2 N s 9 0.207358 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398813D-01 MO Center= 1.4D-01, -5.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054861 1 C py 4 1.039467 1 C py Vector 14 Occ=0.000000D+00 E= 7.398813D-01 MO Center= 1.4D-01, -5.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.052938 1 C px 3 1.037573 1 C px Vector 15 Occ=0.000000D+00 E= 9.925366D-01 MO Center= 1.4D-01, -5.9D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458577 1 C s 2 -0.979598 1 C s 5 -0.776109 1 C pz 18 -0.575385 2 N pz 19 -0.522721 3 H s 15 -0.356934 2 N s 9 0.207045 1 C pz 14 -0.201726 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088920D+00 MO Center= 6.2D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.150779 2 N py 13 -1.013605 2 N py 8 -0.477211 1 C py 16 0.282207 2 N px 12 -0.248568 2 N px Vector 17 Occ=0.000000D+00 E= 1.088920D+00 MO Center= 6.2D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.148389 2 N px 12 -1.011500 2 N px 7 -0.476217 1 C px 17 -0.280760 2 N py 13 0.247294 2 N py center of mass -------------- x = 0.17484347 y = -0.07200431 z = -0.15471583 moments of inertia (a.u.) ------------------ 40.019678329477 0.066852363689 -2.543337786180 0.066852363689 40.153793511422 1.051202472187 -2.543337786180 1.051202472187 0.189377502585 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.075138 -1.217385 -1.217385 2.359632 1 0 1 0 0.031083 0.501336 0.501336 -0.971590 1 0 0 1 -1.182060 1.185505 1.185505 -3.553070 2 2 0 0 -8.552981 -4.523351 -4.523351 0.493722 2 1 1 0 0.008774 0.106110 0.106110 -0.203447 2 1 0 1 -0.116325 -0.513681 -0.513681 0.911037 2 0 2 0 -8.535325 -4.309579 -4.309579 0.083834 2 0 1 1 0.047694 0.212623 0.212623 -0.377551 2 0 0 2 -6.926539 -15.785801 -15.785801 24.645063 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.257709 -0.106250 1.148199 -0.000443 0.000184 -0.006979 2 N 0.116637 -0.047954 -1.069820 0.000345 -0.000144 0.005460 3 H -0.003080 0.001587 -2.953522 0.000098 -0.000040 0.001519 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882704 string: sum0,sum0_old= 0.13331373430466775 0.13954396036352951 1 T 5.0000000000000010E-002 3 @zts 13 0.008201 0.039753 -92.9075933 -92.7885261 -92.8827042 -92.7857981 -92.8496284 string: Path Energy # 13 string: 1 -92.907593316445713 string: 2 -92.904693860159895 string: 3 -92.896927748203211 string: 4 -92.885074850042955 string: 5 -92.869871248923459 string: 6 -92.851538971542524 string: 7 -92.830415198758658 string: 8 -92.809177929905061 string: 9 -92.793001834953799 string: 10 -92.785798106571974 string: 11 -92.788526106487467 string: 12 -92.799444295870984 string: 13 -92.815658338634080 string: 14 -92.833480930670149 string: 15 -92.849279594196361 string: 16 -92.861132988325721 string: 17 -92.869793294521230 string: 18 -92.876779222529962 string: 19 -92.881676274715929 string: 20 -92.882704168007862 string: iteration # 14 string: = 2.2098917601178422E-002 string: = 0.39580408187574356 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 373.1 Time prior to 1st pass: 373.1 #quartets = 3.069D+03 #integrals = 1.110D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076080000 -1.17D+02 1.64D-04 9.55D-06 373.7 d= 0,ls=0.0,diis 2 -92.9076087086 -7.09D-07 8.49D-05 2.46D-06 373.7 d= 0,ls=0.0,diis 3 -92.9076085669 1.42D-07 4.87D-05 3.81D-06 373.7 d= 0,ls=0.0,diis 4 -92.9076089542 -3.87D-07 9.37D-06 1.66D-07 373.8 d= 0,ls=0.0,diis 5 -92.9076089735 -1.93D-08 5.55D-07 9.42D-11 373.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076089736 -1.14D-11 1.45D-07 2.00D-11 373.8 d= 0,ls=0.0,diis 7 -92.9076089736 -2.66D-12 5.15D-09 4.64D-15 373.9 Total DFT energy = -92.907608973553 One electron energy = -172.002713754328 Coulomb energy = 67.808813931304 Exchange-Corr. energy = -12.563632049580 Nuclear repulsion energy = 23.849922899051 Numeric. integr. density = 14.000000201616 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427832D+01 MO Center= -7.6D-08, 3.7D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985339 2 N s Vector 2 Occ=2.000000D+00 E=-1.017839D+01 MO Center= 7.2D-08, -4.1D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.443784D-01 MO Center= -7.5D-09, -2.2D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608607 2 N s 5 0.211191 1 C pz 14 -0.197071 2 N pz 10 -0.195155 2 N s 11 0.187747 2 N s 2 0.173079 1 C s 18 -0.162605 2 N pz 1 -0.155890 1 C s 6 0.150910 1 C s Vector 4 Occ=2.000000D+00 E=-6.037010D-01 MO Center= 4.6D-08, -2.9D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398190 1 C s 5 -0.307695 1 C pz 19 0.288697 3 H s 9 -0.184115 1 C pz 15 -0.177098 2 N s 2 0.150103 1 C s Vector 5 Occ=2.000000D+00 E=-3.663113D-01 MO Center= -4.8D-07, 7.7D-08, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566181 2 N s 14 0.416456 2 N pz 18 0.358761 2 N pz 5 -0.239470 1 C pz 20 0.154697 3 H s Vector 6 Occ=2.000000D+00 E=-3.639194D-01 MO Center= 1.6D-07, 1.9D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.283185 2 N py 4 0.272722 1 C py 12 0.250665 2 N px 17 0.250271 2 N py 8 0.246734 1 C py 3 0.241403 1 C px 16 0.221531 2 N px 7 0.218400 1 C px Vector 7 Occ=2.000000D+00 E=-3.639194D-01 MO Center= 1.9D-07, -1.8D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.283185 2 N px 3 0.272722 1 C px 13 -0.250665 2 N py 16 0.250271 2 N px 7 0.246734 1 C px 4 -0.241403 1 C py 17 -0.221531 2 N py 8 -0.218400 1 C py Vector 8 Occ=0.000000D+00 E= 2.979028D-02 MO Center= 2.5D-07, -2.3D-07, -9.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.494341 1 C px 16 -0.470175 2 N px 8 -0.457989 1 C py 17 0.435600 2 N py 12 -0.295413 2 N px 3 0.282049 1 C px 13 0.273689 2 N py 4 -0.261308 1 C py Vector 9 Occ=0.000000D+00 E= 2.979028D-02 MO Center= 2.7D-08, 1.2D-08, -9.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.494341 1 C py 17 -0.470175 2 N py 7 0.457989 1 C px 16 -0.435600 2 N px 13 -0.295413 2 N py 4 0.282049 1 C py 12 -0.273689 2 N px 3 0.261308 1 C px Vector 10 Occ=0.000000D+00 E= 1.022202D-01 MO Center= -2.7D-07, 2.4D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.695030 1 C s 20 -1.703196 3 H s 9 -0.525600 1 C pz 18 0.259956 2 N pz 5 -0.233523 1 C pz 15 -0.234362 2 N s 14 0.176213 2 N pz 19 -0.176722 3 H s Vector 11 Occ=0.000000D+00 E= 3.655292D-01 MO Center= -3.3D-09, -9.9D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.917767 1 C pz 15 -2.845812 2 N s 20 1.995905 3 H s 6 1.418599 1 C s 18 1.230523 2 N pz 19 -0.341709 3 H s 2 -0.177053 1 C s 5 0.167052 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943519D-01 MO Center= 1.6D-07, 2.5D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.802879 1 C px 3 0.788541 1 C px 8 -0.707508 1 C py 4 0.694873 1 C py Vector 13 Occ=0.000000D+00 E= 6.943519D-01 MO Center= 2.4D-07, -2.3D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.802879 1 C py 4 0.788541 1 C py 7 0.707508 1 C px 3 -0.694873 1 C px Vector 14 Occ=0.000000D+00 E= 8.511580D-01 MO Center= 2.4D-07, -1.5D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.416310 1 C pz 15 -1.070471 2 N s 20 1.003338 3 H s 5 -0.901684 1 C pz 19 0.614959 3 H s 6 -0.307014 1 C s 14 -0.187573 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006731D+00 MO Center= -6.1D-08, 7.4D-09, 6.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.534348 2 N pz 6 1.331979 1 C s 15 -1.336569 2 N s 19 0.891928 3 H s 9 0.829329 1 C pz 5 0.593916 1 C pz 20 -0.520239 3 H s 14 -0.468478 2 N pz 2 0.224507 1 C s 11 -0.171698 2 N s Vector 16 Occ=0.000000D+00 E= 1.136483D+00 MO Center= -2.1D-07, 1.6D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.863717 2 N px 17 -0.823183 2 N py 12 -0.755373 2 N px 13 0.719923 2 N py 7 -0.333792 1 C px 8 0.318127 1 C py Vector 17 Occ=0.000000D+00 E= 1.136483D+00 MO Center= -8.7D-08, 2.8D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.863717 2 N py 16 0.823183 2 N px 13 -0.755373 2 N py 12 -0.719923 2 N px 8 -0.333792 1 C py 7 -0.318127 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11156659 moments of inertia (a.u.) ------------------ 40.794344022997 0.000000000000 0.000004025779 0.000000000000 40.794344022997 -0.000002055182 0.000004025779 -0.000002055182 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070210 -0.554800 -0.554800 0.039390 2 2 0 0 -8.439868 -4.219934 -4.219934 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.439868 -4.219934 -4.219934 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.443845 -16.167897 -16.167897 24.891949 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.948252 0.000000 -0.000000 0.004935 2 N -0.000000 0.000000 1.240421 -0.000000 0.000000 -0.006576 3 H 0.000000 0.000000 -2.954040 -0.000000 0.000000 0.001641 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907609 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 374.0 Time prior to 1st pass: 374.0 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9047443243 -1.17D+02 3.32D-04 5.08D-05 374.3 d= 0,ls=0.0,diis 2 -92.9047525402 -8.22D-06 6.08D-05 1.03D-06 374.4 d= 0,ls=0.0,diis 3 -92.9047526074 -6.72D-08 3.60D-05 8.41D-07 374.4 d= 0,ls=0.0,diis 4 -92.9047526440 -3.66D-08 1.56D-05 5.03D-07 374.4 d= 0,ls=0.0,diis 5 -92.9047526986 -5.46D-08 1.79D-06 3.24D-09 374.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.9047526990 -4.13D-10 2.42D-07 3.15D-11 374.5 d= 0,ls=0.0,diis 7 -92.9047526990 -5.46D-12 3.70D-08 1.80D-13 374.5 Total DFT energy = -92.904752699023 One electron energy = -172.061567763329 Coulomb energy = 67.837949609480 Exchange-Corr. energy = -12.565531196782 Nuclear repulsion energy = 23.884396651608 Numeric. integr. density = 14.000000343820 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427868D+01 MO Center= -9.9D-02, 5.6D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985193 2 N s Vector 2 Occ=2.000000D+00 E=-1.017780D+01 MO Center= 7.4D-02, -3.8D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.449493D-01 MO Center= -3.3D-02, 2.0D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.595977 2 N s 5 0.206736 1 C pz 10 -0.194726 2 N s 14 -0.194506 2 N pz 11 0.189013 2 N s 2 0.173754 1 C s 1 -0.156036 1 C s 6 0.154862 1 C s 18 -0.154999 2 N pz Vector 4 Occ=2.000000D+00 E=-6.039891D-01 MO Center= 3.8D-02, -2.0D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399263 1 C s 5 -0.309159 1 C pz 19 0.289926 3 H s 15 -0.190799 2 N s 9 -0.177361 1 C pz 20 0.151722 3 H s Vector 5 Occ=2.000000D+00 E=-3.706010D-01 MO Center= -1.7D-01, 9.2D-02, 5.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.461694 2 N s 14 0.274915 2 N pz 12 -0.247482 2 N px 18 0.232907 2 N pz 16 -0.218080 2 N px 5 -0.198081 1 C pz 3 -0.179679 1 C px 7 -0.176001 1 C px 6 -0.156949 1 C s Vector 6 Occ=2.000000D+00 E=-3.642818D-01 MO Center= -1.7D-02, 1.1D-02, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.333455 2 N py 4 0.320164 1 C py 17 0.294990 2 N py 8 0.289437 1 C py 12 0.179528 2 N px 3 0.172372 1 C px 16 0.158819 2 N px 7 0.155830 1 C px Vector 7 Occ=2.000000D+00 E=-3.602739D-01 MO Center= 6.8D-02, -3.4D-02, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.335117 2 N s 14 0.316988 2 N pz 18 0.274072 2 N pz 3 0.265416 1 C px 7 0.228931 1 C px 12 0.217884 2 N px 16 0.191919 2 N px Vector 8 Occ=0.000000D+00 E= 1.450514D-02 MO Center= 1.0D-01, -5.4D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.531724 1 C s 7 0.515370 1 C px 16 -0.513627 2 N px 20 -0.512779 3 H s 12 -0.339644 2 N px 3 0.312034 1 C px 8 -0.277706 1 C py 17 0.276476 2 N py 13 0.182865 2 N py 9 -0.175158 1 C pz Vector 9 Occ=0.000000D+00 E= 2.967201D-02 MO Center= -6.4D-04, 2.4D-03, -1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.593739 1 C py 17 -0.563865 2 N py 13 -0.354302 2 N py 4 0.338976 1 C py 7 0.319662 1 C px 16 -0.303578 2 N px 12 -0.190752 2 N px 3 0.182500 1 C px Vector 10 Occ=0.000000D+00 E= 1.209654D-01 MO Center= -6.4D-02, 3.5D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.671916 3 H s 6 1.638751 1 C s 9 -0.512320 1 C pz 7 -0.324177 1 C px 18 0.299035 2 N pz 15 -0.270217 2 N s 5 -0.238654 1 C pz 16 0.197329 2 N px 14 0.176028 2 N pz 8 0.173841 1 C py Vector 11 Occ=0.000000D+00 E= 3.619243D-01 MO Center= -5.9D-02, 3.3D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.833685 1 C pz 15 -2.799544 2 N s 20 1.884557 3 H s 6 1.433199 1 C s 18 1.183189 2 N pz 19 -0.313450 3 H s 7 -0.287263 1 C px 16 -0.234267 2 N px 2 -0.168146 1 C s 5 0.159529 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945875D-01 MO Center= 8.3D-02, -4.3D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.942029 1 C py 4 0.925406 1 C py 7 -0.507177 1 C px 3 0.498227 1 C px Vector 13 Occ=0.000000D+00 E= 6.987960D-01 MO Center= 2.1D-01, -1.1D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.924113 1 C px 7 -0.921729 1 C px 4 -0.497504 1 C py 8 0.495930 1 C py 9 -0.234527 1 C pz 20 -0.235188 3 H s 15 0.154132 2 N s Vector 14 Occ=0.000000D+00 E= 8.373087D-01 MO Center= 1.9D-01, -1.0D-01, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.305636 1 C pz 15 -1.018942 2 N s 20 0.889185 3 H s 5 -0.836238 1 C pz 19 0.681119 3 H s 6 -0.322669 1 C s 14 -0.211002 2 N pz Vector 15 Occ=0.000000D+00 E= 9.945673D-01 MO Center= -4.0D-02, 2.3D-02, 5.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.475211 2 N pz 6 1.264451 1 C s 15 -1.206470 2 N s 19 0.851933 3 H s 5 0.683924 1 C pz 20 -0.629926 3 H s 9 0.559481 1 C pz 14 -0.419080 2 N pz 2 0.291059 1 C s Vector 16 Occ=0.000000D+00 E= 1.136003D+00 MO Center= -1.0D-01, 5.8D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.050772 2 N py 13 -0.918705 2 N py 16 0.565723 2 N px 12 -0.494619 2 N px 8 -0.406629 1 C py 7 -0.218924 1 C px Vector 17 Occ=0.000000D+00 E= 1.139858D+00 MO Center= -2.3D-01, 1.3D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.009510 2 N px 12 -0.885051 2 N px 17 -0.543776 2 N py 13 0.476823 2 N py 6 -0.447942 1 C s 9 -0.350956 1 C pz 7 -0.340936 1 C px 2 0.278602 1 C s 14 0.238940 2 N pz 15 0.207775 2 N s center of mass -------------- x = -0.03511137 y = 0.02301142 z = 0.07913644 moments of inertia (a.u.) ------------------ 39.885388312985 0.381276987464 4.681405273927 0.381276987464 40.373070833325 -2.574017061253 4.681405273927 -2.574017061253 0.905187574944 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.034453 0.254190 0.254190 -0.473927 1 0 1 0 -0.019975 -0.165303 -0.165303 0.310632 1 0 0 1 -1.055334 -0.328379 -0.328379 -0.398575 2 2 0 0 -8.457061 -4.410937 -4.410937 0.364813 2 1 1 0 0.009254 0.105387 0.105387 -0.201520 2 1 0 1 0.192806 1.285315 1.285315 -2.377824 2 0 2 0 -8.445819 -4.278665 -4.278665 0.111510 2 0 1 1 -0.106611 -0.708985 -0.708985 1.311360 2 0 0 2 -7.392332 -15.821208 -15.821208 24.250084 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.140152 -0.072758 -0.964455 0.016441 -0.008847 0.003546 2 N -0.187829 0.106736 1.191758 -0.007273 0.003901 -0.010981 3 H -0.000042 0.000032 -2.954154 -0.009168 0.004946 0.007435 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904753 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 374.7 Time prior to 1st pass: 374.7 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8969970694 -1.17D+02 6.28D-04 1.57D-04 374.9 d= 0,ls=0.0,diis 2 -92.8970262339 -2.92D-05 1.46D-04 4.84D-06 375.0 d= 0,ls=0.0,diis 3 -92.8970250081 1.23D-06 1.05D-04 1.79D-05 375.0 d= 0,ls=0.0,diis 4 -92.8970268428 -1.83D-06 2.23D-05 8.13D-07 375.1 d= 0,ls=0.0,diis 5 -92.8970269359 -9.32D-08 3.33D-06 7.09D-09 375.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8970269370 -1.03D-09 4.52D-07 8.41D-11 375.1 d= 0,ls=0.0,diis 7 -92.8970269370 -1.83D-11 5.33D-08 3.09D-13 375.1 Total DFT energy = -92.897026936986 One electron energy = -171.890350007965 Coulomb energy = 67.747097806756 Exchange-Corr. energy = -12.557048138277 Nuclear repulsion energy = 23.803273402499 Numeric. integr. density = 14.000000081924 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428147D+01 MO Center= -1.9D-01, 1.1D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984925 2 N s Vector 2 Occ=2.000000D+00 E=-1.017883D+01 MO Center= 1.5D-01, -8.0D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984579 1 C s Vector 3 Occ=2.000000D+00 E=-9.444079D-01 MO Center= -5.6D-02, 3.5D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570045 2 N s 5 0.192746 1 C pz 10 -0.193579 2 N s 11 0.191402 2 N s 14 -0.185896 2 N pz 2 0.174860 1 C s 6 0.162846 1 C s 1 -0.155521 1 C s Vector 4 Occ=2.000000D+00 E=-5.995936D-01 MO Center= 7.6D-02, -4.0D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405733 1 C s 5 -0.309235 1 C pz 19 0.289247 3 H s 15 -0.229725 2 N s 9 -0.165576 1 C pz 20 0.157430 3 H s Vector 5 Occ=2.000000D+00 E=-3.762384D-01 MO Center= -2.1D-01, 1.2D-01, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471738 2 N s 12 -0.278846 2 N px 16 -0.244333 2 N px 14 0.216990 2 N pz 5 -0.206247 1 C pz 6 -0.197420 1 C s 18 0.179402 2 N pz 7 -0.171650 1 C px 3 -0.161235 1 C px 13 0.150377 2 N py Vector 6 Occ=2.000000D+00 E=-3.637197D-01 MO Center= -2.5D-02, 1.8D-02, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.334981 2 N py 4 0.317868 1 C py 17 0.298616 2 N py 8 0.288254 1 C py 12 0.179921 2 N px 3 0.170730 1 C px 16 0.160389 2 N px 7 0.154824 1 C px Vector 7 Occ=2.000000D+00 E=-3.552612D-01 MO Center= 4.0D-02, -1.6D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.366283 2 N pz 15 0.334550 2 N s 18 0.313162 2 N pz 3 0.276128 1 C px 7 0.229774 1 C px 12 0.160414 2 N px Vector 8 Occ=0.000000D+00 E=-1.458137D-02 MO Center= 1.3D-01, -6.7D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.670881 1 C s 20 -0.613651 3 H s 16 -0.458089 2 N px 7 0.420056 1 C px 12 -0.330777 2 N px 3 0.286339 1 C px 17 0.245753 2 N py 8 -0.226150 1 C py 9 -0.191154 1 C pz 13 0.177551 2 N py Vector 9 Occ=0.000000D+00 E= 2.710455D-02 MO Center= 9.0D-03, -6.6D-04, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.591191 1 C py 17 -0.559009 2 N py 13 -0.353624 2 N py 4 0.341565 1 C py 7 0.317534 1 C px 16 -0.300249 2 N px 12 -0.189935 2 N px 3 0.183458 1 C px Vector 10 Occ=0.000000D+00 E= 1.481014D-01 MO Center= -4.8D-02, 2.6D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.724627 3 H s 6 1.595316 1 C s 9 -0.562030 1 C pz 7 -0.482444 1 C px 18 0.356779 2 N pz 15 -0.302128 2 N s 5 -0.264293 1 C pz 8 0.257553 1 C py 16 0.236691 2 N px 14 0.175501 2 N pz Vector 11 Occ=0.000000D+00 E= 3.543360D-01 MO Center= -2.5D-02, 1.7D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.660043 2 N s 9 2.581343 1 C pz 20 1.529108 3 H s 6 1.506210 1 C s 18 1.073695 2 N pz 7 -0.551038 1 C px 16 -0.420956 2 N px 8 0.303188 1 C py 19 -0.235277 3 H s 17 0.229102 2 N py Vector 12 Occ=0.000000D+00 E= 6.956070D-01 MO Center= 1.7D-01, -8.9D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.942650 1 C py 4 0.926018 1 C py 7 -0.506305 1 C px 3 0.497372 1 C px Vector 13 Occ=0.000000D+00 E= 7.112289D-01 MO Center= 3.9D-01, -2.0D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.922186 1 C px 7 -0.873947 1 C px 9 -0.506156 1 C pz 4 -0.495128 1 C py 8 0.467988 1 C py 20 -0.434142 3 H s 15 0.312665 2 N s 6 -0.236232 1 C s 18 -0.208814 2 N pz 16 0.175251 2 N px Vector 14 Occ=0.000000D+00 E= 8.117920D-01 MO Center= 2.7D-01, -1.4D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.896713 1 C pz 19 0.793621 3 H s 15 -0.738706 2 N s 5 -0.721148 1 C pz 20 0.556504 3 H s 6 -0.405663 1 C s 14 -0.248463 2 N pz 12 -0.172946 2 N px Vector 15 Occ=0.000000D+00 E= 9.648096D-01 MO Center= -8.3D-02, 4.8D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.266302 2 N pz 6 1.129352 1 C s 15 -0.931797 2 N s 20 -0.849979 3 H s 5 0.827993 1 C pz 19 0.810632 3 H s 2 0.361019 1 C s 14 -0.288225 2 N pz 16 -0.238315 2 N px 7 -0.172934 1 C px Vector 16 Occ=0.000000D+00 E= 1.133553D+00 MO Center= -1.9D-01, 1.1D-01, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049511 2 N py 13 -0.918783 2 N py 16 0.563702 2 N px 12 -0.493487 2 N px 8 -0.404402 1 C py 7 -0.217208 1 C px Vector 17 Occ=0.000000D+00 E= 1.141225D+00 MO Center= -3.4D-01, 1.9D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.928965 2 N px 12 -0.831147 2 N px 6 -0.707225 1 C s 17 -0.499981 2 N py 9 -0.474911 1 C pz 13 0.447592 2 N py 14 0.420231 2 N pz 2 0.393108 1 C s 18 -0.366484 2 N pz 15 0.298280 2 N s center of mass -------------- x = -0.05235532 y = 0.03633930 z = 0.02450318 moments of inertia (a.u.) ------------------ 37.912163458264 1.454393536399 8.765795528685 1.454393536399 39.779707742429 -4.812004557302 8.765795528685 -4.812004557302 3.456797875756 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.059154 0.382870 0.382870 -0.706586 1 0 1 0 -0.034622 -0.262531 -0.262531 0.490439 1 0 0 1 -1.018823 0.058698 0.058698 -1.136220 2 2 0 0 -8.534788 -4.951352 -4.951352 1.367917 2 1 1 0 0.035319 0.394052 0.394052 -0.752784 2 1 0 1 0.358843 2.379176 2.379176 -4.399509 2 0 2 0 -8.491602 -4.453345 -4.453345 0.415087 2 0 1 1 -0.197759 -1.307774 -1.307774 2.417790 2 0 0 2 -7.298316 -15.096186 -15.096186 22.894057 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.291075 -0.150923 -0.977598 0.030751 -0.016519 -0.000982 2 N -0.350422 0.199435 1.097629 -0.014380 0.007701 -0.007995 3 H -0.000085 -0.000067 -2.954038 -0.016371 0.008818 0.008977 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897027 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 375.3 Time prior to 1st pass: 375.3 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8852090944 -1.17D+02 8.60D-04 2.84D-04 375.5 d= 0,ls=0.0,diis 2 -92.8852666445 -5.76D-05 1.07D-04 4.41D-06 375.5 d= 0,ls=0.0,diis 3 -92.8852673949 -7.50D-07 4.45D-05 1.06D-06 375.6 d= 0,ls=0.0,diis 4 -92.8852674240 -2.90D-08 2.49D-05 9.95D-07 375.6 d= 0,ls=0.0,diis 5 -92.8852675276 -1.04D-07 6.56D-06 6.00D-08 375.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8852675344 -6.87D-09 7.85D-07 2.18D-10 375.7 d= 0,ls=0.0,diis 7 -92.8852675345 -4.99D-11 9.47D-08 1.04D-12 375.7 Total DFT energy = -92.885267534493 One electron energy = -171.758916415283 Coulomb energy = 67.675852205767 Exchange-Corr. energy = -12.546695477562 Nuclear repulsion energy = 23.744492152585 Numeric. integr. density = 13.999999679775 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428471D+01 MO Center= -2.5D-01, 1.4D-01, 5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984764 2 N s Vector 2 Occ=2.000000D+00 E=-1.017968D+01 MO Center= 2.4D-01, -1.3D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984613 1 C s Vector 3 Occ=2.000000D+00 E=-9.470344D-01 MO Center= -6.1D-02, 3.9D-02, 6.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546794 2 N s 10 -0.192403 2 N s 11 0.193088 2 N s 2 0.175859 1 C s 5 0.173677 1 C pz 14 -0.173774 2 N pz 6 0.166874 1 C s 1 -0.155094 1 C s Vector 4 Occ=2.000000D+00 E=-5.887114D-01 MO Center= 1.1D-01, -5.9D-02, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.415827 1 C s 5 -0.307535 1 C pz 19 0.285240 3 H s 15 -0.282122 2 N s 20 0.163751 3 H s 9 -0.157599 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822972D-01 MO Center= -2.2D-01, 1.2D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469547 2 N s 12 -0.300193 2 N px 16 -0.262793 2 N px 6 -0.232981 1 C s 5 -0.210902 1 C pz 7 -0.165762 1 C px 13 0.161631 2 N py 14 0.157631 2 N pz Vector 6 Occ=2.000000D+00 E=-3.643601D-01 MO Center= -2.2D-02, 1.8D-02, 3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.337560 2 N py 4 0.314467 1 C py 17 0.303733 2 N py 8 0.284721 1 C py 12 0.181080 2 N px 3 0.168693 1 C px 16 0.162934 2 N px 7 0.152736 1 C px Vector 7 Occ=2.000000D+00 E=-3.505610D-01 MO Center= 3.3D-02, -1.1D-02, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.399895 2 N pz 18 0.340362 2 N pz 15 0.336712 2 N s 3 0.285529 1 C px 7 0.228794 1 C px 4 -0.153617 1 C py Vector 8 Occ=0.000000D+00 E=-4.158588D-02 MO Center= 1.3D-01, -6.8D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695483 1 C s 20 -0.602642 3 H s 16 -0.418782 2 N px 7 0.343669 1 C px 12 -0.322004 2 N px 3 0.265072 1 C px 17 0.224009 2 N py 8 -0.184940 1 C py 19 -0.182547 3 H s 13 0.172349 2 N py Vector 9 Occ=0.000000D+00 E= 2.560337D-02 MO Center= 3.6D-02, -1.4D-02, -8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590719 1 C py 17 -0.553746 2 N py 13 -0.352089 2 N py 4 0.344854 1 C py 7 0.316885 1 C px 16 -0.297051 2 N px 12 -0.188874 2 N px 3 0.184993 1 C px Vector 10 Occ=0.000000D+00 E= 1.660677D-01 MO Center= -2.2D-02, 1.2D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.820735 3 H s 6 -1.503589 1 C s 9 0.707619 1 C pz 7 0.557142 1 C px 18 -0.375485 2 N pz 5 0.301312 1 C pz 8 -0.296199 1 C py 15 0.248645 2 N s 16 -0.239236 2 N px 3 0.179972 1 C px Vector 11 Occ=0.000000D+00 E= 3.459608D-01 MO Center= 1.3D-01, -6.5D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.532073 2 N s 9 -2.231599 1 C pz 6 -1.704030 1 C s 20 -0.975650 3 H s 18 -0.956085 2 N pz 7 0.803305 1 C px 16 0.544821 2 N px 8 -0.439356 1 C py 17 -0.295876 2 N py Vector 12 Occ=0.000000D+00 E= 6.967853D-01 MO Center= 2.7D-01, -1.4D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.942387 1 C py 4 0.926286 1 C py 7 -0.505533 1 C px 3 0.496896 1 C px Vector 13 Occ=0.000000D+00 E= 7.252473D-01 MO Center= 5.1D-01, -2.7D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.903280 1 C px 7 -0.837961 1 C px 9 -0.819582 1 C pz 20 -0.542132 3 H s 4 -0.483863 1 C py 8 0.446419 1 C py 15 0.413488 2 N s 16 0.238206 2 N px 6 -0.233002 1 C s 18 -0.221195 2 N pz Vector 14 Occ=0.000000D+00 E= 8.065331D-01 MO Center= 2.3D-01, -1.2D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.276910 1 C pz 19 0.891407 3 H s 6 -0.638663 1 C s 5 -0.618822 1 C pz 14 -0.264979 2 N pz 18 -0.258312 2 N pz 15 -0.223498 2 N s 3 0.212916 1 C px 12 -0.172872 2 N px Vector 15 Occ=0.000000D+00 E= 9.293313D-01 MO Center= -6.8D-02, 4.0D-02, -4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.035196 1 C s 18 1.020648 2 N pz 20 -1.023553 3 H s 5 0.906494 1 C pz 19 0.783000 3 H s 15 -0.703896 2 N s 2 0.354601 1 C s 16 -0.340289 2 N px 9 -0.307983 1 C pz 17 0.186401 2 N py Vector 16 Occ=0.000000D+00 E= 1.130538D+00 MO Center= -2.5D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049150 2 N py 13 -0.918494 2 N py 16 0.562806 2 N px 12 -0.492717 2 N px 8 -0.404734 1 C py 7 -0.217116 1 C px Vector 17 Occ=0.000000D+00 E= 1.139573D+00 MO Center= -4.0D-01, 2.2D-01, 5.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.885399 2 N px 12 -0.802608 2 N px 6 -0.780778 1 C s 14 0.527242 2 N pz 18 -0.504937 2 N pz 9 -0.492710 1 C pz 17 -0.476871 2 N py 13 0.432543 2 N py 15 0.345475 2 N s 2 0.339105 1 C s center of mass -------------- x = -0.04073312 y = 0.03268224 z = -0.05036862 moments of inertia (a.u.) ------------------ 34.802397118550 3.004209525942 11.710505355428 3.004209525942 38.684408030450 -6.407290698909 11.710505355428 -6.407290698909 7.153581446850 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.066404 0.307940 0.307940 -0.549475 1 0 1 0 -0.039269 -0.240110 -0.240110 0.440951 1 0 0 1 -0.965269 0.590951 0.590951 -2.147171 2 2 0 0 -8.654942 -5.717955 -5.717955 2.780969 2 1 1 0 0.079564 0.799728 0.799728 -1.519892 2 1 0 1 0.509582 3.168107 3.168107 -5.826632 2 0 2 0 -8.555745 -4.693977 -4.693977 0.832210 2 0 1 1 -0.278972 -1.730039 -1.730039 3.181107 2 0 0 2 -7.181063 -14.063092 -14.063092 20.945120 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.455229 -0.236895 -0.982959 0.041318 -0.022117 0.012578 2 N -0.468671 0.266054 0.957800 -0.017418 0.009282 -0.016176 3 H -0.000152 -0.000058 -2.954014 -0.023900 0.012835 0.003598 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885268 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 375.9 Time prior to 1st pass: 375.9 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8702378588 -1.16D+02 1.13D-03 4.67D-04 376.3 d= 0,ls=0.0,diis 2 -92.8703334674 -9.56D-05 2.21D-04 1.26D-05 376.3 d= 0,ls=0.0,diis 3 -92.8703313935 2.07D-06 1.67D-04 3.73D-05 376.4 d= 0,ls=0.0,diis 4 -92.8703350611 -3.67D-06 5.20D-05 4.88D-06 376.4 d= 0,ls=0.0,diis 5 -92.8703355996 -5.39D-07 7.71D-06 2.66D-08 376.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8703356039 -4.34D-09 1.29D-06 5.20D-10 376.5 d= 0,ls=0.0,diis 7 -92.8703356040 -1.26D-10 1.72D-07 3.90D-12 376.5 Total DFT energy = -92.870335604036 One electron energy = -171.492673602681 Coulomb energy = 67.531760668097 Exchange-Corr. energy = -12.529735753990 Nuclear repulsion energy = 23.620313084538 Numeric. integr. density = 13.999999069158 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428983D+01 MO Center= -3.1D-01, 1.8D-01, 4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984722 2 N s Vector 2 Occ=2.000000D+00 E=-1.018176D+01 MO Center= 3.2D-01, -1.7D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984679 1 C s Vector 3 Occ=2.000000D+00 E=-9.510025D-01 MO Center= -7.1D-02, 4.5D-02, 9.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532028 2 N s 11 0.193496 2 N s 10 -0.191286 2 N s 2 0.175757 1 C s 6 0.167808 1 C s 14 -0.157326 2 N pz 1 -0.153923 1 C s Vector 4 Occ=2.000000D+00 E=-5.735362D-01 MO Center= 1.4D-01, -7.1D-02, -9.8D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.426828 1 C s 15 -0.342072 2 N s 5 -0.302305 1 C pz 19 0.277669 3 H s 20 0.170224 3 H s 9 -0.154987 1 C pz Vector 5 Occ=2.000000D+00 E=-3.887212D-01 MO Center= -2.4D-01, 1.4D-01, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469405 2 N s 12 -0.312525 2 N px 16 -0.274385 2 N px 6 -0.266284 1 C s 5 -0.217515 1 C pz 13 0.168262 2 N py 7 -0.150991 1 C px Vector 6 Occ=2.000000D+00 E=-3.651904D-01 MO Center= -2.8D-02, 2.2D-02, -1.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.340783 2 N py 4 0.309633 1 C py 17 0.310687 2 N py 8 0.279896 1 C py 12 0.182943 2 N px 3 0.166221 1 C px 16 0.166787 2 N px 7 0.150257 1 C px Vector 7 Occ=2.000000D+00 E=-3.457302D-01 MO Center= 4.0D-02, -1.3D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411645 2 N pz 18 0.356907 2 N pz 15 0.317847 2 N s 3 0.297766 1 C px 7 0.226894 1 C px 6 0.172514 1 C s 4 -0.160352 1 C py Vector 8 Occ=0.000000D+00 E=-6.397276D-02 MO Center= 1.1D-01, -5.4D-02, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.676091 1 C s 20 -0.572931 3 H s 16 -0.382148 2 N px 12 -0.304276 2 N px 7 0.284283 1 C px 3 0.244242 1 C px 18 -0.242888 2 N pz 17 0.204010 2 N py 19 -0.199870 3 H s 14 -0.173593 2 N pz Vector 9 Occ=0.000000D+00 E= 2.309015D-02 MO Center= 6.0D-02, -2.6D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588662 1 C py 17 -0.545421 2 N py 4 0.349465 1 C py 13 -0.349860 2 N py 7 0.316012 1 C px 16 -0.292799 2 N px 3 0.187604 1 C px 12 -0.187816 2 N px Vector 10 Occ=0.000000D+00 E= 1.659146D-01 MO Center= -3.5D-03, 2.8D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.825430 3 H s 6 -1.308516 1 C s 9 0.876233 1 C pz 7 0.537984 1 C px 18 -0.359588 2 N pz 5 0.337420 1 C pz 8 -0.284698 1 C py 16 -0.232258 2 N px 3 0.180341 1 C px Vector 11 Occ=0.000000D+00 E= 3.411804D-01 MO Center= 3.1D-01, -1.6D-01, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.428783 2 N s 6 -1.951177 1 C s 9 -1.820498 1 C pz 7 1.068243 1 C px 18 -0.854165 2 N pz 16 0.635560 2 N px 8 -0.582005 1 C py 20 -0.365034 3 H s 17 -0.345195 2 N py Vector 12 Occ=0.000000D+00 E= 6.982073D-01 MO Center= 3.5D-01, -1.8D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.941742 1 C py 4 0.926044 1 C py 7 -0.505557 1 C px 3 0.497130 1 C px Vector 13 Occ=0.000000D+00 E= 7.340944D-01 MO Center= 5.9D-01, -3.1D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.926625 1 C pz 3 0.861923 1 C px 7 -0.838946 1 C px 20 -0.522576 3 H s 4 -0.461281 1 C py 8 0.446027 1 C py 15 0.306080 2 N s 5 0.304204 1 C pz 16 0.252721 2 N px 2 0.159498 1 C s Vector 14 Occ=0.000000D+00 E= 8.282009D-01 MO Center= 1.5D-01, -7.7D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.913217 1 C s 19 -0.887193 3 H s 9 -0.788676 1 C pz 5 0.597291 1 C pz 18 0.461430 2 N pz 3 -0.365395 1 C px 16 -0.318081 2 N px 15 -0.280573 2 N s 14 0.255244 2 N pz 4 0.198957 1 C py Vector 15 Occ=0.000000D+00 E= 8.927039D-01 MO Center= -3.3D-02, 2.2D-02, -6.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.123507 3 H s 5 -0.889811 1 C pz 6 -0.868471 1 C s 19 -0.831532 3 H s 18 -0.741310 2 N pz 9 0.507881 1 C pz 15 0.493062 2 N s 16 0.355156 2 N px 2 -0.309939 1 C s 17 -0.194136 2 N py Vector 16 Occ=0.000000D+00 E= 1.126141D+00 MO Center= -3.2D-01, 1.8D-01, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.047618 2 N py 13 -0.917552 2 N py 16 0.562394 2 N px 12 -0.492570 2 N px 8 -0.404298 1 C py 7 -0.217040 1 C px Vector 17 Occ=0.000000D+00 E= 1.133755D+00 MO Center= -4.8D-01, 2.7D-01, 5.1D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.863777 2 N px 6 0.800264 1 C s 12 0.767810 2 N px 18 0.681856 2 N pz 14 -0.623610 2 N pz 17 0.466900 2 N py 9 0.430598 1 C pz 13 -0.415109 2 N py 15 -0.399694 2 N s 5 -0.232040 1 C pz center of mass -------------- x = -0.03872881 y = 0.03387325 z = -0.13181286 moments of inertia (a.u.) ------------------ 31.074701797183 4.960189546176 13.631976249389 4.960189546176 37.497616669800 -7.451168319376 13.631976249389 -7.451168319376 11.818383073515 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.064614 0.293426 0.293426 -0.522237 1 0 1 0 -0.038905 -0.247920 -0.247920 0.456934 1 0 0 1 -0.899453 1.173682 1.173682 -3.246817 2 2 0 0 -8.854002 -6.717026 -6.717026 4.580050 2 1 1 0 0.156125 1.326818 1.326818 -2.497511 2 1 0 1 0.660878 3.703470 3.703470 -6.746062 2 0 2 0 -8.656632 -5.010412 -5.010412 1.364193 2 0 1 1 -0.359937 -2.012449 -2.012449 3.664960 2 0 0 2 -7.042577 -12.896748 -12.896748 18.750918 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.599489 -0.312677 -0.970739 0.051483 -0.027509 0.027469 2 N -0.588427 0.333293 0.790222 -0.019470 0.010351 -0.021644 3 H -0.000183 -0.000055 -2.953940 -0.032013 0.017158 -0.005825 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 5 energy= -92.870336 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 376.8 Time prior to 1st pass: 376.8 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8522542969 -1.16D+02 1.40D-03 6.95D-04 377.1 d= 0,ls=0.0,diis 2 -92.8523944012 -1.40D-04 4.20D-04 3.46D-05 377.1 d= 0,ls=0.0,diis 3 -92.8523771417 1.73D-05 3.27D-04 1.99D-04 377.1 d= 0,ls=0.0,diis 4 -92.8523989601 -2.18D-05 5.07D-05 3.23D-06 377.2 d= 0,ls=0.0,diis 5 -92.8523993275 -3.67D-07 1.06D-05 5.15D-08 377.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8523993356 -8.10D-09 2.06D-06 1.52D-09 377.2 d= 0,ls=0.0,diis 7 -92.8523993360 -3.31D-10 2.95D-07 1.25D-11 377.2 Total DFT energy = -92.852399335962 One electron energy = -171.212378780797 Coulomb energy = 67.376405665142 Exchange-Corr. energy = -12.510193467133 Nuclear repulsion energy = 23.493767246825 Numeric. integr. density = 13.999999751637 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429568D+01 MO Center= -3.8D-01, 2.1D-01, 3.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984739 2 N s Vector 2 Occ=2.000000D+00 E=-1.018453D+01 MO Center= 3.8D-01, -2.0D-01, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984752 1 C s Vector 3 Occ=2.000000D+00 E=-9.577142D-01 MO Center= -8.5D-02, 5.5D-02, -5.0D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524503 2 N s 11 0.193028 2 N s 10 -0.190495 2 N s 2 0.174711 1 C s 6 0.163948 1 C s 1 -0.152225 1 C s Vector 4 Occ=2.000000D+00 E=-5.546927D-01 MO Center= 1.4D-01, -7.4D-02, -9.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433365 1 C s 15 -0.401265 2 N s 5 -0.293455 1 C pz 19 0.266698 3 H s 20 0.180307 3 H s 9 -0.157365 1 C pz Vector 5 Occ=2.000000D+00 E=-3.959278D-01 MO Center= -2.7D-01, 1.5D-01, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471457 2 N s 12 -0.319389 2 N px 6 -0.301734 1 C s 16 -0.279394 2 N px 5 -0.221069 1 C pz 13 0.172048 2 N py 17 0.150377 2 N py Vector 6 Occ=2.000000D+00 E=-3.671323D-01 MO Center= -4.6D-02, 3.3D-02, -3.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.344603 2 N py 17 0.318516 2 N py 4 0.304202 1 C py 8 0.273381 1 C py 12 0.185331 2 N px 16 0.171301 2 N px 3 0.163602 1 C px Vector 7 Occ=2.000000D+00 E=-3.409115D-01 MO Center= 5.9D-02, -2.2D-02, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402251 2 N pz 18 0.363547 2 N pz 3 0.310292 1 C px 15 0.280205 2 N s 6 0.268890 1 C s 7 0.216462 1 C px 4 -0.167419 1 C py Vector 8 Occ=0.000000D+00 E=-8.067280D-02 MO Center= 6.5D-02, -2.8D-02, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.636989 1 C s 20 -0.560515 3 H s 16 -0.335760 2 N px 18 -0.320837 2 N pz 12 -0.271804 2 N px 14 -0.245871 2 N pz 7 0.236176 1 C px 3 0.219276 1 C px 19 -0.214262 3 H s 17 0.178663 2 N py Vector 9 Occ=0.000000D+00 E= 2.121357D-02 MO Center= 8.1D-02, -3.5D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.587266 1 C py 17 -0.536430 2 N py 4 0.354845 1 C py 13 -0.347109 2 N py 7 0.315837 1 C px 16 -0.288496 2 N px 3 0.190839 1 C px 12 -0.186678 2 N px Vector 10 Occ=0.000000D+00 E= 1.476231D-01 MO Center= 3.3D-02, -1.6D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.672598 3 H s 6 -1.047594 1 C s 9 0.965598 1 C pz 7 0.455187 1 C px 5 0.369673 1 C pz 18 -0.342380 2 N pz 8 -0.239050 1 C py 16 -0.211935 2 N px 3 0.168313 1 C px Vector 11 Occ=0.000000D+00 E= 3.431185D-01 MO Center= 4.5D-01, -2.4D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.368273 2 N s 6 2.163003 1 C s 9 1.408129 1 C pz 7 -1.324484 1 C px 18 0.743400 2 N pz 16 -0.726695 2 N px 8 0.720709 1 C py 17 0.395252 2 N py Vector 12 Occ=0.000000D+00 E= 6.995008D-01 MO Center= 4.2D-01, -2.2D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.940642 1 C py 4 0.925257 1 C py 7 -0.505885 1 C px 3 0.497611 1 C px Vector 13 Occ=0.000000D+00 E= 7.413432D-01 MO Center= 6.7D-01, -3.5D-01, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.933348 1 C pz 7 0.844651 1 C px 3 -0.829331 1 C px 20 0.524214 3 H s 8 -0.448698 1 C py 4 0.443503 1 C py 5 -0.422561 1 C pz 16 -0.236995 2 N px 2 -0.170428 1 C s Vector 14 Occ=0.000000D+00 E= 8.483660D-01 MO Center= 1.3D-01, -6.1D-02, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.265352 1 C s 5 0.987550 1 C pz 9 -0.817078 1 C pz 18 0.742319 2 N pz 15 -0.656213 2 N s 16 -0.605950 2 N px 20 -0.584645 3 H s 3 -0.488289 1 C px 17 0.330308 2 N py 4 0.268490 1 C py Vector 15 Occ=0.000000D+00 E= 8.689074D-01 MO Center= -7.0D-02, 3.8D-02, -1.4D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.240247 3 H s 20 -1.033498 3 H s 5 0.249609 1 C pz 14 -0.194642 2 N pz 12 -0.172984 2 N px 2 0.168914 1 C s 15 0.168731 2 N s Vector 16 Occ=0.000000D+00 E= 1.121178D+00 MO Center= -3.8D-01, 2.2D-01, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.046596 2 N py 13 -0.916223 2 N py 16 0.562865 2 N px 12 -0.492750 2 N px 8 -0.405768 1 C py 7 -0.218227 1 C px Vector 17 Occ=0.000000D+00 E= 1.126455D+00 MO Center= -5.0D-01, 2.8D-01, 5.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089214 2 N pz 14 -0.898538 2 N pz 6 0.702384 1 C s 16 -0.617905 2 N px 12 0.507999 2 N px 15 -0.441618 2 N s 7 -0.365710 1 C px 17 0.338801 2 N py 13 -0.278557 2 N py 8 0.197790 1 C py center of mass -------------- x = -0.04867023 y = 0.04232876 z = -0.20907227 moments of inertia (a.u.) ------------------ 26.811549392330 7.198293751167 14.226374458423 7.198293751167 36.120716709994 -7.787481164862 14.226374458423 -7.787481164862 17.144579050493 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.056314 0.356371 0.356371 -0.656428 1 0 1 0 -0.035219 -0.303140 -0.303140 0.571061 1 0 0 1 -0.827839 1.731009 1.731009 -4.289857 2 2 0 0 -9.139731 -7.892192 -7.892192 6.644653 2 1 1 0 0.272541 1.949536 1.949536 -3.626530 2 1 0 1 0.787735 3.881116 3.881116 -6.974497 2 0 2 0 -8.793255 -5.388028 -5.388028 1.982801 2 0 1 1 -0.427473 -2.100645 -2.100645 3.773817 2 0 0 2 -6.867639 -11.616271 -11.616271 16.364903 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.719826 -0.375231 -0.923350 0.055298 -0.029455 0.047864 2 N -0.710710 0.403204 0.600571 -0.015994 0.008426 -0.029498 3 H -0.000415 0.000022 -2.953754 -0.039304 0.021029 -0.018366 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 6 energy= -92.852399 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 377.5 Time prior to 1st pass: 377.5 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300904 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604696 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8314590017 -1.16D+02 1.65D-03 9.15D-04 377.8 d= 0,ls=0.0,diis 2 -92.8316451160 -1.86D-04 5.60D-04 5.62D-05 377.9 d= 0,ls=0.0,diis 3 -92.8316135740 3.15D-05 4.38D-04 3.50D-04 377.9 d= 0,ls=0.0,diis 4 -92.8316524564 -3.89D-05 5.58D-05 3.31D-06 378.0 d= 0,ls=0.0,diis 5 -92.8316528384 -3.82D-07 1.29D-05 7.45D-08 378.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8316528499 -1.15D-08 3.06D-06 3.38D-09 378.0 d= 0,ls=0.0,diis 7 -92.8316528506 -7.24D-10 4.75D-07 3.30D-11 378.1 Total DFT energy = -92.831652850597 One electron energy = -170.789407089288 Coulomb energy = 67.142823983454 Exchange-Corr. energy = -12.484986838301 Nuclear repulsion energy = 23.299917093538 Numeric. integr. density = 13.999999492701 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430312D+01 MO Center= -4.2D-01, 2.4D-01, 2.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984745 2 N s Vector 2 Occ=2.000000D+00 E=-1.018880D+01 MO Center= 4.4D-01, -2.3D-01, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984816 1 C s Vector 3 Occ=2.000000D+00 E=-9.651510D-01 MO Center= -9.0D-02, 5.9D-02, -1.0D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524047 2 N s 11 0.191994 2 N s 10 -0.190105 2 N s 2 0.172446 1 C s 3 -0.160362 1 C px 6 0.156671 1 C s Vector 4 Occ=2.000000D+00 E=-5.334992D-01 MO Center= 1.3D-01, -6.7D-02, -8.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.453602 2 N s 6 0.429559 1 C s 5 -0.279416 1 C pz 19 0.252476 3 H s 20 0.195515 3 H s 9 -0.162617 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048314D-01 MO Center= -2.8D-01, 1.7D-01, 3.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.479581 2 N s 6 -0.340297 1 C s 12 -0.319187 2 N px 16 -0.273734 2 N px 5 -0.218974 1 C pz 13 0.171829 2 N py Vector 6 Occ=2.000000D+00 E=-3.693028D-01 MO Center= -5.9D-02, 4.3D-02, -6.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.349039 2 N py 17 0.327750 2 N py 4 0.297923 1 C py 8 0.265911 1 C py 12 0.187987 2 N px 16 0.176521 2 N px 3 0.160457 1 C px Vector 7 Occ=2.000000D+00 E=-3.355271D-01 MO Center= 1.2D-01, -5.1D-02, 1.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.378847 1 C s 14 0.368369 2 N pz 18 0.352884 2 N pz 3 0.322891 1 C px 15 0.220030 2 N s 7 0.198981 1 C px 4 -0.174431 1 C py Vector 8 Occ=0.000000D+00 E=-9.301774D-02 MO Center= 8.8D-03, 3.5D-03, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.579373 1 C s 20 -0.573961 3 H s 18 -0.394711 2 N pz 14 -0.310158 2 N pz 16 -0.275253 2 N px 19 -0.228856 3 H s 12 -0.225396 2 N px 7 0.193367 1 C px 3 0.187640 1 C px Vector 9 Occ=0.000000D+00 E= 1.848481D-02 MO Center= 1.1D-01, -5.0D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.584289 1 C py 17 -0.525034 2 N py 4 0.361722 1 C py 13 -0.343898 2 N py 7 0.314689 1 C px 16 -0.282775 2 N px 3 0.194818 1 C px 12 -0.185218 2 N px Vector 10 Occ=0.000000D+00 E= 1.146144D-01 MO Center= 1.0D-01, -5.0D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.411020 3 H s 9 0.955583 1 C pz 6 -0.784597 1 C s 5 0.400510 1 C pz 7 0.358731 1 C px 18 -0.336056 2 N pz 8 -0.186038 1 C py 16 -0.170929 2 N px Vector 11 Occ=0.000000D+00 E= 3.504418D-01 MO Center= 5.4D-01, -2.8D-01, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.324373 2 N s 6 2.272066 1 C s 7 -1.532473 1 C px 9 1.034980 1 C pz 8 0.833130 1 C py 16 -0.825257 2 N px 18 0.604527 2 N pz 20 -0.453053 3 H s 17 0.449005 2 N py Vector 12 Occ=0.000000D+00 E= 7.009510D-01 MO Center= 4.8D-01, -2.5D-01, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939807 1 C py 4 0.924204 1 C py 7 -0.506165 1 C px 3 0.497761 1 C px Vector 13 Occ=0.000000D+00 E= 7.477304D-01 MO Center= 7.4D-01, -3.9D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.003640 1 C pz 7 0.797377 1 C px 3 -0.763789 1 C px 20 0.643339 3 H s 5 -0.595009 1 C pz 8 -0.421925 1 C py 4 0.406901 1 C py 16 -0.203934 2 N px 2 -0.183272 1 C s Vector 14 Occ=0.000000D+00 E= 8.236170D-01 MO Center= 1.4D-01, -6.6D-02, -4.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.989261 1 C s 5 0.881160 1 C pz 20 -0.842290 3 H s 9 -0.721851 1 C pz 3 -0.577914 1 C px 16 -0.553126 2 N px 18 0.493521 2 N pz 15 -0.448169 2 N s 19 0.412552 3 H s 4 0.317866 1 C py Vector 15 Occ=0.000000D+00 E= 8.783509D-01 MO Center= -6.4D-02, 3.7D-02, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.197314 3 H s 20 -0.822511 3 H s 15 0.649409 2 N s 6 -0.610070 1 C s 16 0.456444 2 N px 18 -0.414213 2 N pz 7 0.382034 1 C px 17 -0.248941 2 N py 5 -0.225705 1 C pz 3 0.215440 1 C px Vector 16 Occ=0.000000D+00 E= 1.107272D+00 MO Center= -3.9D-01, 2.2D-01, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.241181 2 N pz 14 -1.030443 2 N pz 7 -0.408561 1 C px 6 0.339453 1 C s 15 -0.274639 2 N s 9 -0.242610 1 C pz 8 0.218223 1 C py Vector 17 Occ=0.000000D+00 E= 1.115054D+00 MO Center= -4.3D-01, 2.5D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.045026 2 N py 13 -0.914732 2 N py 16 0.562831 2 N px 12 -0.492657 2 N px 8 -0.406983 1 C py 7 -0.219194 1 C px center of mass -------------- x = -0.04301148 y = 0.04323518 z = -0.27025785 moments of inertia (a.u.) ------------------ 22.706028858813 9.480789017448 13.321439784404 9.480789017448 34.962638036963 -7.306335529136 13.321439784404 -7.306335529136 22.578634908575 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.033517 0.306703 0.306703 -0.579889 1 0 1 0 -0.023732 -0.303518 -0.303518 0.583303 1 0 0 1 -0.757140 2.179316 2.179316 -5.115773 2 2 0 0 -9.501463 -9.117135 -9.117135 8.732808 2 1 1 0 0.416856 2.590901 2.590901 -4.764946 2 1 0 1 0.845428 3.673987 3.673987 -6.502546 2 0 2 0 -8.969092 -5.787262 -5.787262 2.605431 2 0 1 1 -0.456561 -1.975678 -1.975678 3.494795 2 0 0 2 -6.673883 -10.380005 -10.380005 14.086126 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.839395 -0.436262 -0.836416 0.054214 -0.028744 0.060614 2 N -0.802256 0.457241 0.408031 -0.011985 0.006234 -0.029415 3 H -0.000465 0.000191 -2.953498 -0.042230 0.022510 -0.031199 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.831653 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 378.3 Time prior to 1st pass: 378.3 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300902 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604685 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8104106678 -1.16D+02 1.84D-03 1.04D-03 378.6 d= 0,ls=0.0,diis 2 -92.8106331757 -2.23D-04 5.67D-04 5.56D-05 378.7 d= 0,ls=0.0,diis 3 -92.8106040481 2.91D-05 4.46D-04 3.30D-04 378.7 d= 0,ls=0.0,diis 4 -92.8106408307 -3.68D-05 5.76D-05 3.26D-06 378.7 d= 0,ls=0.0,diis 5 -92.8106412087 -3.78D-07 1.35D-05 7.93D-08 378.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8106412206 -1.19D-08 4.02D-06 5.68D-09 378.8 d= 0,ls=0.0,diis 7 -92.8106412219 -1.23D-09 7.06D-07 7.12D-11 378.8 Total DFT energy = -92.810641221858 One electron energy = -170.290473843963 Coulomb energy = 66.867866615549 Exchange-Corr. energy = -12.458816035572 Nuclear repulsion energy = 23.070782042128 Numeric. integr. density = 13.999999918760 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431115D+01 MO Center= -4.5D-01, 2.6D-01, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984712 2 N s Vector 2 Occ=2.000000D+00 E=-1.019374D+01 MO Center= 5.1D-01, -2.6D-01, -3.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984842 1 C s Vector 3 Occ=2.000000D+00 E=-9.724605D-01 MO Center= -8.1D-02, 5.7D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.529399 2 N s 10 -0.190217 2 N s 11 0.190739 2 N s 3 -0.172222 1 C px 2 0.169295 1 C s Vector 4 Occ=2.000000D+00 E=-5.120143D-01 MO Center= 1.1D-01, -5.0D-02, -7.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.487623 2 N s 6 -0.409507 1 C s 5 0.262181 1 C pz 19 -0.236779 3 H s 20 -0.214261 3 H s 9 0.169020 1 C pz 14 0.160035 2 N pz Vector 5 Occ=2.000000D+00 E=-4.161197D-01 MO Center= -2.9D-01, 1.7D-01, -6.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.492323 2 N s 6 -0.380819 1 C s 12 -0.310873 2 N px 16 -0.255940 2 N px 5 -0.205927 1 C pz 13 0.166953 2 N py 20 0.159957 3 H s Vector 6 Occ=2.000000D+00 E=-3.715115D-01 MO Center= -6.4D-02, 4.8D-02, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.353701 2 N py 17 0.337550 2 N py 4 0.291395 1 C py 8 0.258045 1 C py 12 0.190630 2 N px 16 0.181925 2 N px 3 0.157050 1 C px Vector 7 Occ=2.000000D+00 E=-3.297087D-01 MO Center= 2.2D-01, -1.0D-01, -7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.486727 1 C s 3 0.334508 1 C px 18 0.316570 2 N pz 14 0.310969 2 N pz 12 -0.189530 2 N px 4 -0.180688 1 C py 7 0.179111 1 C px 16 -0.169521 2 N px 15 0.150450 2 N s Vector 8 Occ=0.000000D+00 E=-1.001364D-01 MO Center= -5.0D-02, 3.6D-02, -5.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.622836 3 H s 6 -0.507114 1 C s 18 0.453770 2 N pz 14 0.357660 2 N pz 19 0.245645 3 H s 16 0.202226 2 N px 12 0.168516 2 N px 7 -0.152815 1 C px Vector 9 Occ=0.000000D+00 E= 1.534076D-02 MO Center= 1.6D-01, -7.2D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.580176 1 C py 17 -0.512508 2 N py 4 0.369569 1 C py 13 -0.340351 2 N py 7 0.312691 1 C px 16 -0.276220 2 N px 3 0.199183 1 C px 12 -0.183435 2 N px Vector 10 Occ=0.000000D+00 E= 7.384854D-02 MO Center= 1.9D-01, -9.6D-02, -7.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.111543 3 H s 9 0.894812 1 C pz 6 -0.550683 1 C s 5 0.432039 1 C pz 18 -0.343165 2 N pz 7 0.271087 1 C px 14 -0.166116 2 N pz Vector 11 Occ=0.000000D+00 E= 3.605681D-01 MO Center= 5.9D-01, -3.1D-01, -5.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.282649 1 C s 15 -2.285358 2 N s 7 -1.680359 1 C px 16 -0.917705 2 N px 8 0.912026 1 C py 9 0.710584 1 C pz 20 -0.581285 3 H s 17 0.498494 2 N py 18 0.433002 2 N pz 12 -0.166627 2 N px Vector 12 Occ=0.000000D+00 E= 7.026332D-01 MO Center= 5.5D-01, -2.9D-01, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939307 1 C py 4 0.922923 1 C py 7 -0.506247 1 C px 3 0.497416 1 C px Vector 13 Occ=0.000000D+00 E= 7.458003D-01 MO Center= 6.7D-01, -3.5D-01, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120509 1 C pz 20 0.875766 3 H s 5 -0.789545 1 C pz 7 0.620452 1 C px 3 -0.585042 1 C px 8 -0.324332 1 C py 4 0.308220 1 C py 19 -0.281216 3 H s 2 -0.161818 1 C s 16 -0.155291 2 N px Vector 14 Occ=0.000000D+00 E= 8.064890D-01 MO Center= 2.6D-01, -1.3D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.890012 1 C s 3 -0.807036 1 C px 5 0.669474 1 C pz 16 -0.618012 2 N px 9 -0.524226 1 C pz 20 -0.513926 3 H s 4 0.440972 1 C py 15 -0.421076 2 N s 18 0.357965 2 N pz 17 0.336298 2 N py Vector 15 Occ=0.000000D+00 E= 8.671112D-01 MO Center= 3.2D-02, -1.5D-02, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.199429 3 H s 20 -0.932689 3 H s 15 0.685565 2 N s 7 0.530446 1 C px 18 -0.444171 2 N pz 16 0.425952 2 N px 6 -0.378400 1 C s 8 -0.283734 1 C py 5 -0.279206 1 C pz 9 0.239781 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091337D+00 MO Center= -4.3D-01, 2.5D-01, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.130487 2 N pz 14 -1.010012 2 N pz 6 0.364238 1 C s 9 -0.346641 1 C pz 7 -0.285709 1 C px 16 0.249688 2 N px 2 -0.215723 1 C s 12 -0.213124 2 N px 15 -0.163511 2 N s 8 0.150871 1 C py Vector 17 Occ=0.000000D+00 E= 1.108398D+00 MO Center= -4.6D-01, 2.6D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.043161 2 N py 13 -0.913303 2 N py 16 0.562216 2 N px 12 -0.492229 2 N px 8 -0.408220 1 C py 7 -0.220014 1 C px center of mass -------------- x = -0.01536234 y = 0.03200515 z = -0.31039718 moments of inertia (a.u.) ------------------ 19.198573847888 11.536603260455 10.955970472049 11.536603260455 34.149509987764 -6.020932043599 10.955970472049 -6.020932043599 27.494602361618 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000564 0.102953 0.102953 -0.206469 1 0 1 0 -0.005990 -0.218819 -0.218819 0.431649 1 0 0 1 -0.700567 2.478481 2.478481 -5.657529 2 2 0 0 -9.904034 -10.258746 -10.258746 10.613457 2 1 1 0 0.575485 3.174894 3.174894 -5.774304 2 1 0 1 0.796741 3.104573 3.104573 -5.412404 2 0 2 0 -9.163669 -6.156527 -6.156527 3.149385 2 0 1 1 -0.426545 -1.651111 -1.651111 2.875677 2 0 0 2 -6.462749 -9.277174 -9.277174 12.091598 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.959970 -0.497247 -0.709886 0.045677 -0.024067 0.061364 2 N -0.852241 0.487832 0.222167 -0.008408 0.004354 -0.019759 3 H -0.000608 0.000311 -2.953381 -0.037270 0.019713 -0.041605 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.810641 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 379.1 Time prior to 1st pass: 379.1 #quartets = 3.073D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300902 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604685 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7943094076 -1.16D+02 2.01D-03 1.12D-03 379.3 d= 0,ls=0.0,diis 2 -92.7945655302 -2.56D-04 4.48D-04 3.94D-05 379.3 d= 0,ls=0.0,diis 3 -92.7945526760 1.29D-05 3.53D-04 1.71D-04 379.3 d= 0,ls=0.0,diis 4 -92.7945716229 -1.89D-05 6.28D-05 4.41D-06 379.4 d= 0,ls=0.0,diis 5 -92.7945721204 -4.97D-07 1.45D-05 9.22D-08 379.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7945721342 -1.38D-08 4.84D-06 7.63D-09 379.5 d= 0,ls=0.0,diis 7 -92.7945721359 -1.73D-09 9.46D-07 1.19D-10 379.5 Total DFT energy = -92.794572135898 One electron energy = -169.787666644623 Coulomb energy = 66.593180315923 Exchange-Corr. energy = -12.437397887566 Nuclear repulsion energy = 22.837312080368 Numeric. integr. density = 14.000000278058 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431836D+01 MO Center= -4.6D-01, 2.6D-01, 2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984660 2 N s Vector 2 Occ=2.000000D+00 E=-1.019858D+01 MO Center= 5.6D-01, -2.9D-01, -2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984831 1 C s Vector 3 Occ=2.000000D+00 E=-9.780111D-01 MO Center= -6.9D-02, 4.9D-02, -1.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537827 2 N s 10 -0.190638 2 N s 11 0.189374 2 N s 3 -0.178058 1 C px 2 0.165726 1 C s 12 0.157013 2 N px Vector 4 Occ=2.000000D+00 E=-4.926944D-01 MO Center= 6.7D-02, -2.8D-02, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.491557 2 N s 6 -0.369197 1 C s 5 0.247245 1 C pz 20 -0.233429 3 H s 19 -0.223855 3 H s 14 0.199392 2 N pz 9 0.175577 1 C pz 18 0.163200 2 N pz Vector 5 Occ=2.000000D+00 E=-4.300185D-01 MO Center= -2.9D-01, 1.7D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.513701 2 N s 6 -0.425984 1 C s 12 -0.294308 2 N px 16 -0.227634 2 N px 20 0.179985 3 H s 5 -0.176506 1 C pz 13 0.157960 2 N py 2 -0.154677 1 C s Vector 6 Occ=2.000000D+00 E=-3.729633D-01 MO Center= -6.5D-02, 4.8D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.357555 2 N py 17 0.346667 2 N py 4 0.285275 1 C py 8 0.251131 1 C py 12 0.193065 2 N px 16 0.187186 2 N px 3 0.154037 1 C px Vector 7 Occ=2.000000D+00 E=-3.239549D-01 MO Center= 3.3D-01, -1.7D-01, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573246 1 C s 3 0.343298 1 C px 18 0.253435 2 N pz 12 -0.238873 2 N px 14 0.235325 2 N pz 16 -0.229791 2 N px 4 -0.185471 1 C py 7 0.164133 1 C px Vector 8 Occ=0.000000D+00 E=-1.003356D-01 MO Center= -1.0D-01, 6.1D-02, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.704881 3 H s 18 0.489711 2 N pz 6 -0.423612 1 C s 14 0.381352 2 N pz 19 0.263817 3 H s Vector 9 Occ=0.000000D+00 E= 1.167183D-02 MO Center= 2.0D-01, -9.6D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.574516 1 C py 17 -0.499930 2 N py 4 0.377233 1 C py 13 -0.336660 2 N py 7 0.310216 1 C px 16 -0.269942 2 N px 3 0.203691 1 C px 12 -0.181783 2 N px Vector 10 Occ=0.000000D+00 E= 3.439661D-02 MO Center= 2.8D-01, -1.4D-01, -5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.829873 1 C pz 20 0.818671 3 H s 5 0.460056 1 C pz 18 -0.365703 2 N pz 6 -0.361144 1 C s 14 -0.203020 2 N pz 7 0.190671 1 C px Vector 11 Occ=0.000000D+00 E= 3.696305D-01 MO Center= 6.1D-01, -3.2D-01, -3.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.235812 2 N s 6 2.223126 1 C s 7 -1.762496 1 C px 16 -0.987340 2 N px 8 0.955183 1 C py 20 -0.577023 3 H s 17 0.535138 2 N py 9 0.415964 1 C pz 18 0.239022 2 N pz 12 -0.192084 2 N px Vector 12 Occ=0.000000D+00 E= 7.045496D-01 MO Center= 6.1D-01, -3.2D-01, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.938864 1 C py 4 0.921231 1 C py 7 -0.506949 1 C px 3 0.497427 1 C px Vector 13 Occ=0.000000D+00 E= 7.344039D-01 MO Center= 5.3D-01, -2.8D-01, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.109842 1 C pz 20 1.021844 3 H s 5 -0.828951 1 C pz 19 -0.482469 3 H s 3 -0.437818 1 C px 7 0.421941 1 C px 4 0.229418 1 C py 8 -0.218478 1 C py 16 -0.175719 2 N px Vector 14 Occ=0.000000D+00 E= 7.899891D-01 MO Center= 3.3D-01, -1.7D-01, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.837167 1 C px 6 -0.759441 1 C s 16 0.675609 2 N px 5 -0.613551 1 C pz 9 0.538382 1 C pz 15 0.507593 2 N s 4 -0.457207 1 C py 17 -0.367587 2 N py 18 -0.330452 2 N pz 7 -0.193156 1 C px Vector 15 Occ=0.000000D+00 E= 8.531041D-01 MO Center= 2.6D-01, -1.4D-01, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.110823 3 H s 20 -0.969040 3 H s 7 0.614875 1 C px 15 0.491574 2 N s 18 -0.368468 2 N pz 3 -0.358907 1 C px 8 -0.329563 1 C py 9 0.290081 1 C pz 5 -0.249227 1 C pz 2 -0.218144 1 C s Vector 16 Occ=0.000000D+00 E= 1.084345D+00 MO Center= -3.9D-01, 2.2D-01, -7.3D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.037894 2 N pz 14 0.962029 2 N pz 2 0.537762 1 C s 6 -0.535210 1 C s 9 0.363929 1 C pz 16 -0.264218 2 N px 12 0.177132 2 N px 7 0.170697 1 C px Vector 17 Occ=0.000000D+00 E= 1.102023D+00 MO Center= -4.7D-01, 2.7D-01, 2.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.040096 2 N py 13 -0.911843 2 N py 16 0.561605 2 N px 12 -0.492355 2 N px 8 -0.408127 1 C py 7 -0.220373 1 C px center of mass -------------- x = 0.01828962 y = 0.01208168 z = -0.33800509 moments of inertia (a.u.) ------------------ 16.595926458719 13.186597706209 7.393895955330 13.186597706209 33.747422373572 -4.071970620888 7.393895955330 -4.071970620888 31.460592914896 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.030086 -0.139002 -0.139002 0.247918 1 0 1 0 0.010605 -0.075997 -0.075997 0.162599 1 0 0 1 -0.669333 2.680348 2.680348 -6.030028 2 2 0 0 -10.292729 -11.224546 -11.224546 12.156362 2 1 1 0 0.730695 3.660170 3.660170 -6.589645 2 1 0 1 0.612077 2.195588 2.195588 -3.779099 2 0 2 0 -9.344679 -6.461772 -6.461772 3.578865 2 0 1 1 -0.324292 -1.152260 -1.152260 1.980228 2 0 0 2 -6.241065 -8.415688 -8.415688 10.590311 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.063422 -0.554090 -0.556608 0.033126 -0.017474 0.048973 2 N -0.875962 0.498106 0.037550 -0.009085 0.004905 -0.000105 3 H -0.000880 0.000394 -2.953230 -0.024040 0.012569 -0.048868 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.794572 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 379.7 Time prior to 1st pass: 379.7 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300902 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604685 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7871242167 -1.15D+02 2.11D-03 1.14D-03 380.2 d= 0,ls=0.0,diis 2 -92.7873975419 -2.73D-04 2.49D-04 2.22D-05 380.2 d= 0,ls=0.0,diis 3 -92.7874000763 -2.53D-06 1.89D-04 1.86D-05 380.3 d= 0,ls=0.0,diis 4 -92.7874010247 -9.48D-07 8.66D-05 1.17D-05 380.3 d= 0,ls=0.0,diis 5 -92.7874023178 -1.29D-06 1.34D-05 8.77D-08 380.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7874023301 -1.23D-08 4.88D-06 8.08D-09 380.4 d= 0,ls=0.0,diis 7 -92.7874023319 -1.79D-09 1.12D-06 1.56D-10 380.5 Total DFT energy = -92.787402331884 One electron energy = -169.435126323614 Coulomb energy = 66.403520658367 Exchange-Corr. energy = -12.426308745401 Nuclear repulsion energy = 22.670512078764 Numeric. integr. density = 14.000000826251 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432204D+01 MO Center= -4.5D-01, 2.6D-01, -7.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984628 2 N s Vector 2 Occ=2.000000D+00 E=-1.020266D+01 MO Center= 6.1D-01, -3.2D-01, -2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984793 1 C s Vector 3 Occ=2.000000D+00 E=-9.814216D-01 MO Center= -4.5D-02, 3.8D-02, -2.0D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547043 2 N s 10 -0.191260 2 N s 11 0.187898 2 N s 3 -0.178748 1 C px 2 0.162478 1 C s 12 0.161418 2 N px Vector 4 Occ=2.000000D+00 E=-4.759013D-01 MO Center= 4.2D-02, -1.3D-02, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.403589 2 N s 20 -0.268405 3 H s 6 -0.259994 1 C s 14 0.250285 2 N pz 5 0.247709 1 C pz 19 -0.225149 3 H s 18 0.223973 2 N pz 9 0.184569 1 C pz Vector 5 Occ=2.000000D+00 E=-4.456307D-01 MO Center= -2.7D-01, 1.6D-01, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.589494 2 N s 6 -0.503339 1 C s 12 -0.276344 2 N px 16 -0.196737 2 N px 2 -0.174224 1 C s 20 0.157468 3 H s Vector 6 Occ=2.000000D+00 E=-3.733414D-01 MO Center= -5.0D-02, 4.2D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.359708 2 N py 17 0.353727 2 N py 4 0.281168 1 C py 8 0.246359 1 C py 12 0.194306 2 N px 16 0.191075 2 N px 3 0.151881 1 C px Vector 7 Occ=2.000000D+00 E=-3.191688D-01 MO Center= 4.3D-01, -2.2D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.628633 1 C s 3 0.347481 1 C px 12 -0.270168 2 N px 16 -0.269990 2 N px 4 -0.187428 1 C py 18 0.174886 2 N pz 7 0.156088 1 C px 14 0.153017 2 N pz Vector 8 Occ=0.000000D+00 E=-9.212675D-02 MO Center= -1.1D-01, 6.3D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.820023 3 H s 18 0.484206 2 N pz 14 0.366453 2 N pz 6 -0.336988 1 C s 19 0.282668 3 H s 15 -0.217309 2 N s Vector 9 Occ=0.000000D+00 E= 3.421842D-03 MO Center= 3.5D-01, -1.7D-01, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.769608 1 C pz 20 0.502697 3 H s 5 0.473107 1 C pz 18 -0.422351 2 N pz 14 -0.261393 2 N pz 6 -0.206980 1 C s Vector 10 Occ=0.000000D+00 E= 8.798422D-03 MO Center= 2.5D-01, -1.2D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.569110 1 C py 17 -0.490846 2 N py 4 0.383493 1 C py 13 -0.333559 2 N py 7 0.307420 1 C px 16 -0.265144 2 N px 3 0.207154 1 C px 12 -0.180181 2 N px Vector 11 Occ=0.000000D+00 E= 3.757212D-01 MO Center= 6.4D-01, -3.3D-01, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.186169 2 N s 6 2.137222 1 C s 7 -1.786540 1 C px 16 -1.024691 2 N px 8 0.966543 1 C py 17 0.553950 2 N py 20 -0.494720 3 H s 12 -0.208785 2 N px Vector 12 Occ=0.000000D+00 E= 7.063375D-01 MO Center= 6.6D-01, -3.4D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939116 1 C py 4 0.919782 1 C py 7 -0.507288 1 C px 3 0.496844 1 C px Vector 13 Occ=0.000000D+00 E= 7.216822D-01 MO Center= 4.0D-01, -2.1D-01, -5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.110782 3 H s 9 0.963464 1 C pz 5 -0.729559 1 C pz 19 -0.633228 3 H s 3 -0.445943 1 C px 7 0.350028 1 C px 16 -0.272250 2 N px 4 0.233502 1 C py 15 -0.208075 2 N s 8 -0.179323 1 C py Vector 14 Occ=0.000000D+00 E= 7.645470D-01 MO Center= 4.5D-01, -2.3D-01, -3.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.760093 1 C pz 5 -0.723050 1 C pz 3 0.690252 1 C px 16 0.563650 2 N px 6 -0.525260 1 C s 15 0.436306 2 N s 4 -0.380178 1 C py 19 0.352688 3 H s 17 -0.307178 2 N py 18 -0.267366 2 N pz Vector 15 Occ=0.000000D+00 E= 8.531984D-01 MO Center= 3.8D-01, -2.0D-01, -8.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.943094 3 H s 20 -0.890796 3 H s 3 -0.597988 1 C px 7 0.577946 1 C px 18 -0.350294 2 N pz 4 0.320590 1 C py 15 0.313035 2 N s 8 -0.309315 1 C py 6 0.292076 1 C s 9 0.284288 1 C pz Vector 16 Occ=0.000000D+00 E= 1.084427D+00 MO Center= -2.2D-01, 1.3D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934557 2 N pz 14 -0.868865 2 N pz 2 -0.834085 1 C s 6 0.742820 1 C s 9 -0.340718 1 C pz 16 0.235636 2 N px 20 -0.200716 3 H s 19 0.185742 3 H s Vector 17 Occ=0.000000D+00 E= 1.097490D+00 MO Center= -4.5D-01, 2.6D-01, -7.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.037068 2 N py 13 -0.911300 2 N py 16 0.560196 2 N px 12 -0.492260 2 N px 8 -0.407423 1 C py 7 -0.220082 1 C px center of mass -------------- x = 0.07227865 y = -0.01290535 z = -0.36102196 moments of inertia (a.u.) ------------------ 15.117467708956 14.197524723975 3.025587605962 14.197524723975 33.657387510482 -1.709581290223 3.025587605962 -1.709581290223 33.912882537705 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.041966 -0.509462 -0.509462 0.976958 1 0 1 0 0.015911 0.095366 0.095366 -0.174821 1 0 0 1 -0.667538 2.836524 2.836524 -6.340586 2 2 0 0 -10.583617 -11.883126 -11.883126 13.182636 2 1 1 0 0.851142 3.980930 3.980930 -7.110718 2 1 0 1 0.315397 1.089646 1.089646 -1.863896 2 0 2 0 -9.472458 -6.658790 -6.658790 3.845122 2 0 1 1 -0.160191 -0.538678 -0.538678 0.917165 2 0 0 2 -6.041557 -7.921928 -7.921928 9.802299 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.159874 -0.600733 -0.393953 0.019865 -0.010425 0.030166 2 N -0.854466 0.489875 -0.146238 -0.013049 0.007296 0.024386 3 H -0.001026 0.000450 -2.953203 -0.006816 0.003130 -0.054552 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 10 energy= -92.787402 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 380.8 Time prior to 1st pass: 380.8 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300900 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604675 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7899570476 -1.15D+02 2.13D-03 1.13D-03 381.3 d= 0,ls=0.0,diis 2 -92.7902309447 -2.74D-04 2.66D-04 2.50D-05 381.3 d= 0,ls=0.0,diis 3 -92.7902326833 -1.74D-06 1.95D-04 2.96D-05 381.3 d= 0,ls=0.0,diis 4 -92.7902349210 -2.24D-06 8.22D-05 8.64D-06 381.4 d= 0,ls=0.0,diis 5 -92.7902359059 -9.85D-07 1.41D-05 1.00D-07 381.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7902359202 -1.43D-08 4.54D-06 7.05D-09 381.4 d= 0,ls=0.0,diis 7 -92.7902359218 -1.53D-09 1.17D-06 1.58D-10 381.5 Total DFT energy = -92.790235921750 One electron energy = -169.290568815951 Coulomb energy = 66.331062449995 Exchange-Corr. energy = -12.425819499971 Nuclear repulsion energy = 22.595089944177 Numeric. integr. density = 13.999999661170 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432084D+01 MO Center= -4.3D-01, 2.5D-01, -1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984635 2 N s Vector 2 Occ=2.000000D+00 E=-1.020589D+01 MO Center= 6.5D-01, -3.4D-01, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984747 1 C s Vector 3 Occ=2.000000D+00 E=-9.816595D-01 MO Center= -1.6D-02, 2.4D-02, -2.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556647 2 N s 10 -0.192148 2 N s 11 0.186440 2 N s 3 -0.175012 1 C px 12 0.162098 2 N px 2 0.159839 1 C s Vector 4 Occ=2.000000D+00 E=-4.744563D-01 MO Center= -9.1D-02, 6.0D-02, -5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.306632 3 H s 14 0.302380 2 N pz 18 0.280649 2 N pz 19 -0.222352 3 H s 5 0.208915 1 C pz 6 0.189215 1 C s Vector 5 Occ=2.000000D+00 E=-4.491660D-01 MO Center= -1.3D-01, 8.5D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.694319 2 N s 6 -0.535098 1 C s 12 -0.219260 2 N px 2 -0.162798 1 C s 10 -0.155390 2 N s 16 -0.153510 2 N px Vector 6 Occ=2.000000D+00 E=-3.721867D-01 MO Center= -2.6D-02, 3.1D-02, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.359588 2 N py 17 0.358232 2 N py 4 0.279258 1 C py 8 0.243747 1 C py 12 0.194664 2 N px 16 0.193930 2 N px 3 0.151178 1 C px Vector 7 Occ=2.000000D+00 E=-3.159939D-01 MO Center= 5.0D-01, -2.5D-01, -5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654030 1 C s 3 0.344285 1 C px 16 -0.289928 2 N px 12 -0.284798 2 N px 4 -0.185463 1 C py 17 0.158107 2 N py 13 0.155086 2 N py 7 0.151336 1 C px Vector 8 Occ=0.000000D+00 E=-7.961590D-02 MO Center= 9.1D-03, -5.7D-04, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.922180 3 H s 18 0.384397 2 N pz 15 -0.322697 2 N s 19 0.295060 3 H s 9 0.287846 1 C pz 14 0.277493 2 N pz 6 -0.257481 1 C s 5 0.219425 1 C pz Vector 9 Occ=0.000000D+00 E=-1.107279D-02 MO Center= 3.0D-01, -1.5D-01, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.679416 1 C pz 18 -0.542015 2 N pz 5 0.435451 1 C pz 14 -0.352643 2 N pz Vector 10 Occ=0.000000D+00 E= 7.176007D-03 MO Center= 2.8D-01, -1.4D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.564397 1 C py 17 -0.486191 2 N py 4 0.387486 1 C py 13 -0.330812 2 N py 7 0.305538 1 C px 16 -0.263202 2 N px 3 0.209767 1 C px 12 -0.179086 2 N px Vector 11 Occ=0.000000D+00 E= 3.783710D-01 MO Center= 6.5D-01, -3.3D-01, -8.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.141170 2 N s 6 2.052224 1 C s 7 -1.762509 1 C px 16 -1.028240 2 N px 8 0.952815 1 C py 17 0.554864 2 N py 20 -0.383140 3 H s 12 -0.212288 2 N px 18 -0.151233 2 N pz Vector 12 Occ=0.000000D+00 E= 7.079733D-01 MO Center= 7.0D-01, -3.6D-01, -1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939532 1 C py 4 0.918143 1 C py 7 -0.508618 1 C px 3 0.497038 1 C px Vector 13 Occ=0.000000D+00 E= 7.118884D-01 MO Center= 3.0D-01, -1.5D-01, -7.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.145659 3 H s 9 0.737794 1 C pz 19 -0.734763 3 H s 5 -0.561757 1 C pz 3 -0.530422 1 C px 7 0.401374 1 C px 16 -0.350661 2 N px 4 0.280543 1 C py 15 -0.232862 2 N s 8 -0.208614 1 C py Vector 14 Occ=0.000000D+00 E= 7.451159D-01 MO Center= 6.1D-01, -3.2D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964416 1 C pz 5 -0.851757 1 C pz 3 0.553017 1 C px 16 0.379937 2 N px 6 -0.329589 1 C s 4 -0.309386 1 C py 15 0.271520 2 N s 19 0.261275 3 H s 17 -0.207737 2 N py 7 -0.195302 1 C px Vector 15 Occ=0.000000D+00 E= 8.582265D-01 MO Center= 3.6D-01, -1.9D-01, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.868759 3 H s 19 0.855621 3 H s 3 -0.662239 1 C px 7 0.485013 1 C px 18 -0.387335 2 N pz 6 0.371282 1 C s 4 0.355434 1 C py 5 -0.261376 1 C pz 8 -0.259593 1 C py 12 -0.258933 2 N px Vector 16 Occ=0.000000D+00 E= 1.087531D+00 MO Center= 1.4D-02, 8.5D-03, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.082681 1 C s 6 -0.949483 1 C s 18 -0.813387 2 N pz 14 0.744140 2 N pz 9 0.298330 1 C pz 20 0.228031 3 H s 19 -0.215428 3 H s 16 -0.179504 2 N px Vector 17 Occ=0.000000D+00 E= 1.095412D+00 MO Center= -4.3D-01, 2.5D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.033436 2 N py 13 -0.911301 2 N py 16 0.559451 2 N px 12 -0.493333 2 N px 8 -0.405407 1 C py 7 -0.219469 1 C px center of mass -------------- x = 0.12771392 y = -0.03891560 z = -0.38084449 moments of inertia (a.u.) ------------------ 14.842133804840 14.500663068948 -1.774018457902 14.500663068948 33.826943430513 0.878079870768 -1.774018457902 0.878079870768 34.664130425134 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026579 -0.875998 -0.875998 1.725417 1 0 1 0 0.006275 0.266106 0.266106 -0.525938 1 0 0 1 -0.690397 2.958775 2.958775 -6.607948 2 2 0 0 -10.712873 -12.172197 -12.172197 13.631521 2 1 1 0 0.908738 4.112807 4.112807 -7.316875 2 1 0 1 -0.051176 -0.141409 -0.141409 0.231642 2 0 2 0 -9.522672 -6.731310 -6.731310 3.939948 2 0 1 1 0.040568 0.140125 0.140125 -0.239681 2 0 0 2 -5.898325 -7.842225 -7.842225 9.786124 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.229529 -0.633529 -0.222783 0.012580 -0.006669 0.011958 2 N -0.807205 0.467790 -0.331169 -0.021999 0.012464 0.047232 3 H -0.001322 0.000710 -2.953070 0.009420 -0.005795 -0.059190 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.790236 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 381.7 Time prior to 1st pass: 381.7 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300900 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604675 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8010771458 -1.15D+02 2.07D-03 1.08D-03 381.9 d= 0,ls=0.0,diis 2 -92.8013305943 -2.53D-04 5.22D-04 6.04D-05 381.9 d= 0,ls=0.0,diis 3 -92.8013149701 1.56D-05 3.88D-04 2.21D-04 382.0 d= 0,ls=0.0,diis 4 -92.8013385941 -2.36D-05 6.80D-05 3.38D-06 382.0 d= 0,ls=0.0,diis 5 -92.8013390221 -4.28D-07 1.49D-05 1.07D-07 382.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8013390388 -1.67D-08 4.34D-06 6.18D-09 382.1 d= 0,ls=0.0,diis 7 -92.8013390402 -1.38D-09 1.02D-06 1.15D-10 382.2 Total DFT energy = -92.801339040213 One electron energy = -169.320879778161 Coulomb energy = 66.356396162745 Exchange-Corr. energy = -12.433284187673 Nuclear repulsion energy = 22.596428762876 Numeric. integr. density = 14.000000926853 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431617D+01 MO Center= -3.9D-01, 2.3D-01, -2.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984676 2 N s Vector 2 Occ=2.000000D+00 E=-1.020768D+01 MO Center= 6.7D-01, -3.4D-01, -2.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984702 1 C s Vector 3 Occ=2.000000D+00 E=-9.783388D-01 MO Center= 1.5D-02, 9.8D-03, -2.7D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567677 2 N s 10 -0.193599 2 N s 11 0.185500 2 N s 3 -0.166950 1 C px 12 0.158813 2 N px 2 0.157496 1 C s Vector 4 Occ=2.000000D+00 E=-4.958647D-01 MO Center= -1.4D-01, 8.8D-02, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.331128 1 C s 14 0.301601 2 N pz 15 -0.286991 2 N s 20 -0.271789 3 H s 18 0.265122 2 N pz 19 -0.208072 3 H s 12 0.156508 2 N px Vector 5 Occ=2.000000D+00 E=-4.338364D-01 MO Center= -4.6D-02, 4.2D-02, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.615649 2 N s 6 -0.451610 1 C s 12 -0.197610 2 N px 14 0.159783 2 N pz 16 -0.156147 2 N px 5 0.151530 1 C pz Vector 6 Occ=2.000000D+00 E=-3.696535D-01 MO Center= 2.3D-03, 1.8D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.362053 2 N py 13 0.358617 2 N py 4 0.277817 1 C py 8 0.241396 1 C py 16 0.196782 2 N px 12 0.194915 2 N px 3 0.150999 1 C px Vector 7 Occ=2.000000D+00 E=-3.139961D-01 MO Center= 5.4D-01, -2.7D-01, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.665448 1 C s 3 0.329634 1 C px 16 -0.295149 2 N px 12 -0.285643 2 N px 4 -0.177228 1 C py 17 0.160926 2 N py 13 0.155500 2 N py Vector 8 Occ=0.000000D+00 E=-7.427822D-02 MO Center= 2.4D-01, -1.2D-01, -9.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.845278 3 H s 9 0.469190 1 C pz 15 -0.376199 2 N s 5 0.360871 1 C pz 19 0.273860 3 H s 18 0.191263 2 N pz 6 -0.180317 1 C s Vector 9 Occ=0.000000D+00 E= 6.281050D-04 MO Center= 1.5D-01, -6.5D-02, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.651936 2 N pz 9 -0.521165 1 C pz 20 0.461289 3 H s 14 0.413120 2 N pz 5 -0.315440 1 C pz 15 -0.270551 2 N s 16 -0.152804 2 N px Vector 10 Occ=0.000000D+00 E= 6.521898D-03 MO Center= 3.1D-01, -1.5D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.561351 1 C py 17 -0.484044 2 N py 4 0.389928 1 C py 13 -0.327301 2 N py 7 0.305105 1 C px 16 -0.263087 2 N px 3 0.211933 1 C px 12 -0.177894 2 N px Vector 11 Occ=0.000000D+00 E= 3.789639D-01 MO Center= 6.5D-01, -3.3D-01, 2.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.095655 2 N s 6 1.981096 1 C s 7 -1.698851 1 C px 16 -0.998185 2 N px 8 0.918267 1 C py 17 0.537800 2 N py 9 -0.369242 1 C pz 18 -0.343245 2 N pz 20 -0.289305 3 H s 12 -0.202578 2 N px Vector 12 Occ=0.000000D+00 E= 7.102220D-01 MO Center= 7.2D-01, -3.7D-01, -1.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.939716 1 C py 4 0.916585 1 C py 7 -0.510708 1 C px 3 0.498126 1 C px Vector 13 Occ=0.000000D+00 E= 7.103803D-01 MO Center= 3.1D-01, -1.6D-01, -7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.082577 3 H s 19 -0.753196 3 H s 3 -0.608861 1 C px 9 0.568783 1 C pz 7 0.501384 1 C px 5 -0.437641 1 C pz 16 -0.361947 2 N px 4 0.324810 1 C py 8 -0.264584 1 C py 17 0.197760 2 N py Vector 14 Occ=0.000000D+00 E= 7.347829D-01 MO Center= 7.0D-01, -3.6D-01, 1.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.049424 1 C pz 5 -0.917524 1 C pz 3 0.463125 1 C px 4 -0.264367 1 C py 7 -0.250445 1 C px 16 0.221170 2 N px 6 -0.198455 1 C s 8 0.150590 1 C py Vector 15 Occ=0.000000D+00 E= 8.644589D-01 MO Center= 2.9D-01, -1.5D-01, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.904880 3 H s 19 0.841549 3 H s 3 -0.650219 1 C px 18 -0.423466 2 N pz 6 0.393291 1 C s 7 0.379995 1 C px 4 0.349476 1 C py 12 -0.307908 2 N px 5 -0.285064 1 C pz 14 0.266053 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090229D+00 MO Center= 2.4D-01, -1.1D-01, -1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.267545 1 C s 6 -1.139571 1 C s 18 -0.681371 2 N pz 14 0.605715 2 N pz 9 0.255490 1 C pz 20 0.239808 3 H s 19 -0.232202 3 H s 15 0.156191 2 N s Vector 17 Occ=0.000000D+00 E= 1.094691D+00 MO Center= -3.9D-01, 2.3D-01, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.029135 2 N py 13 -0.911656 2 N py 16 0.559352 2 N px 12 -0.495500 2 N px 8 -0.401995 1 C py 7 -0.218493 1 C px center of mass -------------- x = 0.18473405 y = -0.06527943 z = -0.39485694 moments of inertia (a.u.) ------------------ 15.853116049716 14.079527939569 -6.527710604025 14.079527939569 34.317953767034 3.434213856757 -6.527710604025 3.434213856757 33.675120863337 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.001548 -1.248381 -1.248381 2.495214 1 0 1 0 -0.009265 0.436325 0.436325 -0.881914 1 0 0 1 -0.732902 3.032040 3.032040 -6.796982 2 2 0 0 -10.665081 -12.080070 -12.080070 13.495059 2 1 1 0 0.892732 4.047438 4.047438 -7.202144 2 1 0 1 -0.424601 -1.352598 -1.352598 2.280594 2 0 2 0 -9.493910 -6.676873 -6.676873 3.859836 2 0 1 1 0.244829 0.807298 0.807298 -1.369767 2 0 0 2 -5.836128 -8.195975 -8.195975 10.555822 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.272835 -0.651865 -0.045408 0.014868 -0.008087 -0.000476 2 N -0.734303 0.432645 -0.510190 -0.036671 0.020792 0.062453 3 H -0.001671 0.000761 -2.953200 0.021803 -0.012705 -0.061977 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.801339 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 382.5 Time prior to 1st pass: 382.5 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300898 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604665 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8174804673 -1.15D+02 1.94D-03 1.01D-03 382.7 d= 0,ls=0.0,diis 2 -92.8176984013 -2.18D-04 7.68D-04 1.39D-04 382.7 d= 0,ls=0.0,diis 3 -92.8176620394 3.64D-05 5.52D-04 4.81D-04 382.8 d= 0,ls=0.0,diis 4 -92.8177141115 -5.21D-05 7.59D-05 3.68D-06 382.8 d= 0,ls=0.0,diis 5 -92.8177146051 -4.94D-07 1.61D-05 1.23D-07 382.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8177146256 -2.05D-08 3.92D-06 4.44D-09 382.9 d= 0,ls=0.0,diis 7 -92.8177146266 -1.04D-09 8.52D-07 7.40D-11 382.9 Total DFT energy = -92.817714626648 One electron energy = -169.487742889186 Coulomb energy = 66.455439538773 Exchange-Corr. energy = -12.446827375716 Nuclear repulsion energy = 22.661416099480 Numeric. integr. density = 14.000000432797 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431034D+01 MO Center= -3.4D-01, 2.1D-01, -3.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.020714D+01 MO Center= 6.8D-01, -3.5D-01, 7.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984663 1 C s Vector 3 Occ=2.000000D+00 E=-9.722914D-01 MO Center= 4.6D-02, -4.0D-03, -3.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580219 2 N s 10 -0.195879 2 N s 11 0.185858 2 N s 2 0.155202 1 C s 3 -0.154898 1 C px 12 0.151537 2 N px Vector 4 Occ=2.000000D+00 E=-5.234809D-01 MO Center= -1.2D-01, 8.4D-02, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.344458 1 C s 14 0.317431 2 N pz 15 -0.304677 2 N s 18 0.261236 2 N pz 20 -0.245347 3 H s 19 -0.217085 3 H s 2 0.150480 1 C s Vector 5 Occ=2.000000D+00 E=-4.175579D-01 MO Center= -1.0D-02, 2.7D-02, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.562265 2 N s 6 -0.412777 1 C s 12 -0.213349 2 N px 16 -0.187192 2 N px 14 0.176247 2 N pz 18 0.167354 2 N pz 5 0.150384 1 C pz Vector 6 Occ=2.000000D+00 E=-3.665469D-01 MO Center= 3.0D-02, 6.7D-03, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.366947 2 N py 13 0.358437 2 N py 4 0.274743 1 C py 8 0.236805 1 C py 16 0.201022 2 N px 12 0.196360 2 N px 3 0.150511 1 C px Vector 7 Occ=2.000000D+00 E=-3.124801D-01 MO Center= 5.7D-01, -2.9D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.679773 1 C s 3 0.300157 1 C px 16 -0.291554 2 N px 12 -0.275986 2 N px 5 0.206717 1 C pz 4 -0.160912 1 C py 17 0.159588 2 N py 13 0.150770 2 N py Vector 8 Occ=0.000000D+00 E=-7.377347D-02 MO Center= 3.6D-01, -1.8D-01, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.691026 3 H s 9 0.515991 1 C pz 5 0.394168 1 C pz 15 -0.392300 2 N s 19 0.242693 3 H s 3 -0.160730 1 C px 7 -0.159282 1 C px Vector 9 Occ=0.000000D+00 E= 6.732952D-03 MO Center= 3.4D-01, -1.6D-01, -6.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.560857 1 C py 17 -0.481738 2 N py 4 0.391603 1 C py 13 -0.321816 2 N py 7 0.307250 1 C px 16 -0.263907 2 N px 3 0.214529 1 C px 12 -0.176299 2 N px Vector 10 Occ=0.000000D+00 E= 3.117763D-02 MO Center= 9.8D-02, -4.0D-02, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.808320 3 H s 18 0.682659 2 N pz 15 -0.482259 2 N s 9 -0.417901 1 C pz 14 0.401489 2 N pz 5 -0.221966 1 C pz 16 -0.209543 2 N px Vector 11 Occ=0.000000D+00 E= 3.805162D-01 MO Center= 6.3D-01, -3.2D-01, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.049090 2 N s 6 1.937263 1 C s 7 -1.611050 1 C px 16 -0.938927 2 N px 8 0.871937 1 C py 9 -0.624149 1 C pz 18 -0.535636 2 N pz 17 0.505241 2 N py 20 -0.251999 3 H s 12 -0.182662 2 N px Vector 12 Occ=0.000000D+00 E= 7.138183D-01 MO Center= 7.2D-01, -3.7D-01, 9.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.938572 1 C py 4 0.914723 1 C py 7 -0.514169 1 C px 3 0.501104 1 C px Vector 13 Occ=0.000000D+00 E= 7.218118D-01 MO Center= 3.6D-01, -1.8D-01, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.924475 3 H s 19 -0.712149 3 H s 3 -0.683986 1 C px 7 0.572915 1 C px 9 0.475431 1 C pz 5 -0.385510 1 C pz 4 0.368134 1 C py 16 -0.356009 2 N px 8 -0.305755 1 C py 17 0.194623 2 N py Vector 14 Occ=0.000000D+00 E= 7.300381D-01 MO Center= 7.2D-01, -3.6D-01, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.060227 1 C pz 5 -0.943484 1 C pz 3 0.411953 1 C px 7 -0.300065 1 C px 4 -0.241748 1 C py 20 0.193393 3 H s 8 0.182442 1 C py Vector 15 Occ=0.000000D+00 E= 8.702011D-01 MO Center= 2.1D-01, -1.0D-01, -8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.971364 3 H s 19 0.886266 3 H s 3 -0.592527 1 C px 18 -0.425191 2 N pz 6 0.377001 1 C s 12 -0.342491 2 N px 4 0.319529 1 C py 5 -0.297672 1 C pz 7 0.283444 1 C px 14 0.251327 2 N pz Vector 16 Occ=0.000000D+00 E= 1.093599D+00 MO Center= 4.1D-01, -2.0D-01, -5.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.389311 1 C s 6 -1.281502 1 C s 18 -0.552758 2 N pz 14 0.466044 2 N pz 19 -0.249849 3 H s 20 0.241305 3 H s 9 0.223739 1 C pz 15 0.199585 2 N s Vector 17 Occ=0.000000D+00 E= 1.093980D+00 MO Center= -3.4D-01, 2.1D-01, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.024094 2 N py 13 -0.911485 2 N py 16 0.561020 2 N px 12 -0.499330 2 N px 8 -0.397922 1 C py 7 -0.217992 1 C px center of mass -------------- x = 0.24131548 y = -0.08888225 z = -0.39727332 moments of inertia (a.u.) ------------------ 18.121148406357 12.979648760477 -10.763717759800 12.979648760477 35.135676099195 5.707392417006 -10.763717759800 5.707392417006 31.041175773730 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012547 -1.623305 -1.623305 3.259157 1 0 1 0 -0.020400 0.590106 0.590106 -1.200612 1 0 0 1 -0.794027 3.017727 3.017727 -6.829482 2 2 0 0 -10.459371 -11.629569 -11.629569 12.799768 2 1 1 0 0.809220 3.794169 3.794169 -6.779119 2 1 0 1 -0.747574 -2.418338 -2.418338 4.089103 2 0 2 0 -9.397251 -6.505188 -6.505188 3.613125 2 0 1 1 0.422510 1.400018 1.400018 -2.377527 2 0 0 2 -5.864148 -8.938066 -8.938066 12.011984 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.287804 -0.653030 0.139417 0.023880 -0.013149 -0.003924 2 N -0.637980 0.388115 -0.673222 -0.052796 0.030033 0.065179 3 H -0.001806 0.000762 -2.953433 0.028916 -0.016885 -0.061255 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 13 energy= -92.817715 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 383.1 Time prior to 1st pass: 383.1 #quartets = 3.037D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300898 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604665 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8352266458 -1.16D+02 1.80D-03 9.17D-04 383.6 d= 0,ls=0.0,diis 2 -92.8354042591 -1.78D-04 8.81D-04 2.19D-04 383.7 d= 0,ls=0.0,diis 3 -92.8353641420 4.01D-05 6.12D-04 5.83D-04 383.7 d= 0,ls=0.0,diis 4 -92.8354275566 -6.34D-05 8.54D-05 4.99D-06 383.7 d= 0,ls=0.0,diis 5 -92.8354282426 -6.86D-07 1.47D-05 9.79D-08 383.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8354282595 -1.69D-08 3.18D-06 2.55D-09 383.8 d= 0,ls=0.0,diis 7 -92.8354282601 -6.20D-10 6.96D-07 4.63D-11 383.9 Total DFT energy = -92.835428260101 One electron energy = -169.797568675631 Coulomb energy = 66.627698650066 Exchange-Corr. energy = -12.465474605167 Nuclear repulsion energy = 22.799916370631 Numeric. integr. density = 13.999999827248 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430465D+01 MO Center= -2.8D-01, 1.8D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984743 2 N s Vector 2 Occ=2.000000D+00 E=-1.020381D+01 MO Center= 6.7D-01, -3.3D-01, 1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984627 1 C s Vector 3 Occ=2.000000D+00 E=-9.654205D-01 MO Center= 7.2D-02, -1.6D-02, -3.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.592014 2 N s 10 -0.198920 2 N s 11 0.188184 2 N s 2 0.153354 1 C s Vector 4 Occ=2.000000D+00 E=-5.538315D-01 MO Center= -1.0D-01, 7.4D-02, -7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.335643 2 N pz 6 0.324628 1 C s 15 -0.292468 2 N s 18 0.260802 2 N pz 19 -0.230383 3 H s 20 -0.217806 3 H s 2 0.152969 1 C s Vector 5 Occ=2.000000D+00 E=-4.031472D-01 MO Center= 1.4D-02, 1.7D-02, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.508727 2 N s 6 -0.379220 1 C s 12 -0.238579 2 N px 16 -0.225950 2 N px 14 0.176591 2 N pz 18 0.169328 2 N pz Vector 6 Occ=2.000000D+00 E=-3.641178D-01 MO Center= 4.9D-02, -1.0D-03, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.373224 2 N py 13 0.360041 2 N py 4 0.269976 1 C py 8 0.229090 1 C py 16 0.206188 2 N px 12 0.198906 2 N px Vector 7 Occ=2.000000D+00 E=-3.111424D-01 MO Center= 5.9D-01, -2.9D-01, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.703738 1 C s 16 -0.280506 2 N px 5 0.266504 1 C pz 3 0.257091 1 C px 12 -0.258188 2 N px 9 0.158184 1 C pz 17 0.154176 2 N py Vector 8 Occ=0.000000D+00 E=-6.947889D-02 MO Center= 3.7D-01, -1.8D-01, -3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589718 3 H s 9 0.493708 1 C pz 15 -0.409785 2 N s 5 0.365278 1 C pz 3 -0.227469 1 C px 7 -0.228247 1 C px 19 0.222400 3 H s 16 0.171840 2 N px Vector 9 Occ=0.000000D+00 E= 8.549724D-03 MO Center= 3.6D-01, -1.7D-01, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.564278 1 C py 17 -0.479426 2 N py 4 0.393073 1 C py 13 -0.314783 2 N py 7 0.311737 1 C px 16 -0.264861 2 N px 3 0.217154 1 C px 12 -0.173903 2 N px Vector 10 Occ=0.000000D+00 E= 6.426823D-02 MO Center= 1.1D-01, -5.0D-02, -1.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.037564 3 H s 18 0.682563 2 N pz 15 -0.670848 2 N s 9 -0.382119 1 C pz 14 0.368380 2 N pz 16 -0.252903 2 N px 5 -0.180849 1 C pz 17 0.152900 2 N py Vector 11 Occ=0.000000D+00 E= 3.861183D-01 MO Center= 6.2D-01, -3.1D-01, 2.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.015529 2 N s 6 1.937469 1 C s 7 -1.514920 1 C px 9 -0.889191 1 C pz 16 -0.857774 2 N px 8 0.819749 1 C py 18 -0.727975 2 N pz 17 0.459820 2 N py 20 -0.284591 3 H s 14 -0.214283 2 N pz Vector 12 Occ=0.000000D+00 E= 7.186529D-01 MO Center= 7.1D-01, -3.6D-01, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.936623 1 C py 4 0.913188 1 C py 7 -0.517440 1 C px 3 0.504493 1 C px Vector 13 Occ=0.000000D+00 E= 7.280607D-01 MO Center= 7.0D-01, -3.5D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.979432 1 C pz 5 0.905828 1 C pz 3 -0.464760 1 C px 7 0.414038 1 C px 4 0.274253 1 C py 8 -0.247653 1 C py Vector 14 Occ=0.000000D+00 E= 7.475344D-01 MO Center= 4.0D-01, -2.0D-01, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.718247 1 C px 20 -0.686958 3 H s 19 0.607520 3 H s 7 -0.540554 1 C px 9 -0.510955 1 C pz 5 0.501699 1 C pz 4 -0.387108 1 C py 16 0.372024 2 N px 8 0.288762 1 C py 17 -0.201904 2 N py Vector 15 Occ=0.000000D+00 E= 8.710423D-01 MO Center= 1.3D-01, -6.3D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.042345 3 H s 19 0.982653 3 H s 3 -0.492913 1 C px 18 -0.369086 2 N pz 12 -0.348650 2 N px 6 0.316676 1 C s 5 -0.277262 1 C pz 4 0.266956 1 C py 14 0.226255 2 N pz 7 0.206334 1 C px Vector 16 Occ=0.000000D+00 E= 1.092970D+00 MO Center= -2.8D-01, 1.8D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020366 2 N py 13 -0.911104 2 N py 16 0.563703 2 N px 12 -0.503341 2 N px 8 -0.395638 1 C py 7 -0.218571 1 C px Vector 17 Occ=0.000000D+00 E= 1.101147D+00 MO Center= 5.0D-01, -2.4D-01, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.477791 1 C s 6 -1.341534 1 C s 18 -0.437239 2 N pz 14 0.322416 2 N pz 19 -0.259531 3 H s 20 0.229326 3 H s 15 0.210510 2 N s 9 0.185539 1 C pz center of mass -------------- x = 0.28307695 y = -0.10684886 z = -0.37905205 moments of inertia (a.u.) ------------------ 21.455896983454 11.215437110683 -14.007068764108 11.215437110683 36.194421330234 7.440757422787 -14.007068764108 7.440757422787 26.843124082937 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.011720 -1.905621 -1.905621 3.822961 1 0 1 0 -0.023272 0.709929 0.709929 -1.443130 1 0 0 1 -0.869695 2.856773 2.856773 -6.583240 2 2 0 0 -10.135111 -10.806159 -10.806159 11.477206 2 1 1 0 0.672175 3.344056 3.344056 -6.015938 2 1 0 1 -0.972086 -3.264290 -3.264290 5.556493 2 0 2 0 -9.247794 -6.213980 -6.213980 3.180165 2 0 1 1 0.543651 1.858942 1.858942 -3.174234 2 0 0 2 -5.982580 -9.975701 -9.975701 13.968821 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.258072 -0.631658 0.337068 0.032210 -0.017771 0.001219 2 N -0.531941 0.335137 -0.807444 -0.062024 0.035309 0.054050 3 H -0.001887 0.000859 -2.953535 0.029814 -0.017538 -0.055269 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.835428 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 384.1 Time prior to 1st pass: 384.1 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300896 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604655 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8506374574 -1.16D+02 1.59D-03 7.57D-04 384.3 d= 0,ls=0.0,diis 2 -92.8507732350 -1.36D-04 8.42D-04 2.23D-04 384.4 d= 0,ls=0.0,diis 3 -92.8507419573 3.13D-05 5.76D-04 5.00D-04 384.4 d= 0,ls=0.0,diis 4 -92.8507963436 -5.44D-05 8.50D-05 5.20D-06 384.5 d= 0,ls=0.0,diis 5 -92.8507970613 -7.18D-07 1.21D-05 6.27D-08 384.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8507970721 -1.08D-08 2.38D-06 1.33D-09 384.6 d= 0,ls=0.0,diis 7 -92.8507970724 -3.32D-10 5.11D-07 2.44D-11 384.6 Total DFT energy = -92.850797072422 One electron energy = -170.282663107145 Coulomb energy = 66.887211860151 Exchange-Corr. energy = -12.487770122628 Nuclear repulsion energy = 23.032424297201 Numeric. integr. density = 13.999999599581 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429984D+01 MO Center= -2.3D-01, 1.5D-01, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984722 2 N s Vector 2 Occ=2.000000D+00 E=-1.019755D+01 MO Center= 6.2D-01, -3.1D-01, 2.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984592 1 C s Vector 3 Occ=2.000000D+00 E=-9.601780D-01 MO Center= 8.6D-02, -2.4D-02, -3.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600167 2 N s 10 -0.202228 2 N s 11 0.192291 2 N s 2 0.152855 1 C s Vector 4 Occ=2.000000D+00 E=-5.829188D-01 MO Center= -8.8D-02, 6.5D-02, -7.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.352497 2 N pz 6 0.291038 1 C s 15 -0.275141 2 N s 18 0.263076 2 N pz 19 -0.242087 3 H s 20 -0.192740 3 H s 2 0.150546 1 C s Vector 5 Occ=2.000000D+00 E=-3.916553D-01 MO Center= 1.8D-02, 1.6D-02, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.447814 2 N s 6 -0.336390 1 C s 12 -0.269594 2 N px 16 -0.268483 2 N px 14 0.164885 2 N pz 18 0.159572 2 N pz 3 -0.155973 1 C px 13 0.153279 2 N py 17 0.152556 2 N py Vector 6 Occ=2.000000D+00 E=-3.637215D-01 MO Center= 5.4D-02, -3.5D-03, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.379459 2 N py 13 0.363154 2 N py 4 0.264811 1 C py 8 0.218767 1 C py 16 0.211157 2 N px 12 0.202083 2 N px Vector 7 Occ=2.000000D+00 E=-3.096580D-01 MO Center= 5.9D-01, -2.9D-01, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.737111 1 C s 5 0.310805 1 C pz 16 -0.258204 2 N px 12 -0.231896 2 N px 3 0.207404 1 C px 9 0.173346 1 C pz Vector 8 Occ=0.000000D+00 E=-5.919783D-02 MO Center= 3.3D-01, -1.6D-01, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.548118 3 H s 9 0.444479 1 C pz 15 -0.429420 2 N s 5 0.305745 1 C pz 7 -0.292124 1 C px 3 -0.284317 1 C px 16 0.225019 2 N px 19 0.210207 3 H s 8 0.171341 1 C py 4 0.164255 1 C py Vector 9 Occ=0.000000D+00 E= 1.325916D-02 MO Center= 3.6D-01, -1.7D-01, 5.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.572354 1 C py 17 -0.479156 2 N py 4 0.394061 1 C py 7 0.318497 1 C px 13 -0.307507 2 N py 16 -0.266636 2 N px 3 0.219283 1 C px 12 -0.171118 2 N px Vector 10 Occ=0.000000D+00 E= 8.945662D-02 MO Center= 1.2D-01, -6.2D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.188186 3 H s 15 -0.815646 2 N s 18 0.666005 2 N pz 9 -0.373247 1 C pz 14 0.333871 2 N pz 16 -0.283204 2 N px 5 -0.171916 1 C pz 17 0.170754 2 N py Vector 11 Occ=0.000000D+00 E= 3.960991D-01 MO Center= 5.9D-01, -2.9D-01, 3.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020504 2 N s 6 1.989466 1 C s 7 -1.407554 1 C px 9 -1.174404 1 C pz 18 -0.906624 2 N pz 8 0.760054 1 C py 16 -0.759159 2 N px 17 0.404534 2 N py 20 -0.357598 3 H s 14 -0.235554 2 N pz Vector 12 Occ=0.000000D+00 E= 7.239899D-01 MO Center= 6.5D-01, -3.3D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.934091 1 C py 4 0.911988 1 C py 7 -0.519794 1 C px 3 0.507494 1 C px Vector 13 Occ=0.000000D+00 E= 7.271544D-01 MO Center= 6.4D-01, -3.2D-01, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.895883 1 C pz 5 0.882975 1 C pz 7 0.495130 1 C px 3 -0.491111 1 C px 8 -0.293229 1 C py 4 0.290738 1 C py 18 0.150951 2 N pz Vector 14 Occ=0.000000D+00 E= 7.838038D-01 MO Center= 4.6D-01, -2.3D-01, 9.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.795092 1 C px 5 0.617482 1 C pz 7 -0.488045 1 C px 16 0.444964 2 N px 4 -0.430243 1 C py 6 -0.431164 1 C s 9 -0.409941 1 C pz 18 0.393984 2 N pz 19 0.349268 3 H s 20 -0.271455 3 H s Vector 15 Occ=0.000000D+00 E= 8.629755D-01 MO Center= 3.1D-02, -1.3D-02, -1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.123840 3 H s 20 -1.103290 3 H s 12 -0.320683 2 N px 3 -0.298770 1 C px 2 0.231937 1 C s 18 -0.227382 2 N pz 14 0.223697 2 N pz 9 -0.198324 1 C pz 13 0.182871 2 N py 4 0.163463 1 C py Vector 16 Occ=0.000000D+00 E= 1.092067D+00 MO Center= -2.3D-01, 1.5D-01, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020013 2 N py 13 -0.910600 2 N py 16 0.567604 2 N px 12 -0.506720 2 N px 8 -0.398243 1 C py 7 -0.221610 1 C px Vector 17 Occ=0.000000D+00 E= 1.109932D+00 MO Center= 1.5D-02, 2.0D-02, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.148970 1 C s 16 -0.855499 2 N px 12 0.600499 2 N px 6 -0.484699 1 C s 17 0.468274 2 N py 18 -0.393911 2 N pz 13 -0.330096 2 N py 9 -0.263404 1 C pz 14 0.205573 2 N pz center of mass -------------- x = 0.29288124 y = -0.11163467 z = -0.33551748 moments of inertia (a.u.) ------------------ 25.450696483983 8.904567520541 -15.710137474758 8.904567520541 37.220032762520 8.333957581651 -15.710137474758 8.333957581651 21.350209407060 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.002726 -1.976229 -1.976229 3.955183 1 0 1 0 -0.020323 0.743718 0.743718 -1.507759 1 0 0 1 -0.951647 2.521774 2.521774 -5.995195 2 2 0 0 -9.754397 -9.596244 -9.596244 9.438091 2 1 1 0 0.510034 2.701851 2.701851 -4.893668 2 1 0 1 -1.068619 -3.799413 -3.799413 6.530208 2 0 2 0 -9.073488 -5.818447 -5.818447 2.563406 2 0 1 1 0.591496 2.126632 2.126632 -3.661767 2 0 0 2 -6.167876 -11.172479 -11.172479 16.177082 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.163993 -0.579005 0.543854 0.031847 -0.017572 0.007610 2 N -0.432402 0.280796 -0.900669 -0.057895 0.032967 0.037967 3 H -0.001961 0.000702 -2.953640 0.026048 -0.015396 -0.045577 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.850797 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 384.9 Time prior to 1st pass: 384.9 #quartets = 3.035D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300896 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604645 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8620366555 -1.16D+02 1.32D-03 5.41D-04 385.3 d= 0,ls=0.0,diis 2 -92.8621294783 -9.28D-05 7.06D-04 1.65D-04 385.3 d= 0,ls=0.0,diis 3 -92.8621093851 2.01D-05 4.83D-04 3.42D-04 385.4 d= 0,ls=0.0,diis 4 -92.8621463068 -3.69D-05 7.47D-05 4.09D-06 385.4 d= 0,ls=0.0,diis 5 -92.8621468682 -5.61D-07 9.29D-06 3.52D-08 385.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8621468742 -6.01D-09 1.73D-06 6.91D-10 385.5 d= 0,ls=0.0,diis 7 -92.8621468744 -1.74D-10 3.40D-07 1.09D-11 385.5 Total DFT energy = -92.862146874392 One electron energy = -170.763646661882 Coulomb energy = 67.141506897253 Exchange-Corr. energy = -12.507226026243 Nuclear repulsion energy = 23.267218916480 Numeric. integr. density = 13.999998891212 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429666D+01 MO Center= -1.9D-01, 1.2D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.019067D+01 MO Center= 5.3D-01, -2.6D-01, 3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.559178D-01 MO Center= 8.1D-02, -2.3D-02, -3.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604527 2 N s 10 -0.205164 2 N s 11 0.196893 2 N s 2 0.153418 1 C s Vector 4 Occ=2.000000D+00 E=-6.070743D-01 MO Center= -8.0D-02, 5.9D-02, -7.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365737 2 N pz 18 0.267373 2 N pz 15 -0.262818 2 N s 6 0.257764 1 C s 19 -0.249766 3 H s 20 -0.173061 3 H s Vector 5 Occ=2.000000D+00 E=-3.832355D-01 MO Center= 3.9D-03, 2.2D-02, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.379806 2 N s 16 -0.308398 2 N px 12 -0.300859 2 N px 6 -0.284568 1 C s 3 -0.179559 1 C px 17 0.175434 2 N py 13 0.171266 2 N py Vector 6 Occ=2.000000D+00 E=-3.644746D-01 MO Center= 4.2D-02, 6.2D-04, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.384568 2 N py 13 0.366439 2 N py 4 0.260129 1 C py 16 0.215589 2 N px 8 0.208423 1 C py 12 0.205426 2 N px Vector 7 Occ=2.000000D+00 E=-3.080127D-01 MO Center= 5.4D-01, -2.6D-01, 5.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.769702 1 C s 5 0.338301 1 C pz 16 -0.224910 2 N px 12 -0.198750 2 N px 15 -0.193169 2 N s 9 0.179115 1 C pz 3 0.157591 1 C px Vector 8 Occ=0.000000D+00 E=-4.472462D-02 MO Center= 2.6D-01, -1.2D-01, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.543969 3 H s 15 -0.445546 2 N s 9 0.383903 1 C pz 7 -0.349069 1 C px 3 -0.326301 1 C px 16 0.271307 2 N px 5 0.232061 1 C pz 8 0.202662 1 C py 19 0.200484 3 H s 4 0.187141 1 C py Vector 9 Occ=0.000000D+00 E= 1.892865D-02 MO Center= 3.2D-01, -1.5D-01, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.581338 1 C py 17 -0.479835 2 N py 4 0.394478 1 C py 7 0.325900 1 C px 13 -0.301048 2 N py 16 -0.268997 2 N px 3 0.221145 1 C px 12 -0.168768 2 N px Vector 10 Occ=0.000000D+00 E= 1.033135D-01 MO Center= 1.2D-01, -6.1D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.273919 3 H s 15 -0.902868 2 N s 18 0.640048 2 N pz 9 -0.353578 1 C pz 14 0.303375 2 N pz 16 -0.301797 2 N px 17 0.180815 2 N py 5 -0.176249 1 C pz 7 0.165525 1 C px Vector 11 Occ=0.000000D+00 E= 4.051358D-01 MO Center= 5.3D-01, -2.6D-01, 4.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.056002 1 C s 15 -2.048173 2 N s 9 -1.459835 1 C pz 7 -1.253503 1 C px 18 -1.056945 2 N pz 8 0.676199 1 C py 16 -0.642015 2 N px 20 -0.423379 3 H s 17 0.340716 2 N py 14 -0.240052 2 N pz Vector 12 Occ=0.000000D+00 E= 7.252395D-01 MO Center= 5.4D-01, -2.7D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.852516 1 C pz 9 -0.768481 1 C pz 7 0.562533 1 C px 3 -0.515157 1 C px 8 -0.329313 1 C py 4 0.304280 1 C py 19 -0.232250 3 H s 18 0.203292 2 N pz Vector 13 Occ=0.000000D+00 E= 7.289229D-01 MO Center= 5.6D-01, -2.8D-01, 4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.931010 1 C py 4 0.910684 1 C py 7 -0.521924 1 C px 3 0.510529 1 C px Vector 14 Occ=0.000000D+00 E= 7.980898D-01 MO Center= 4.5D-01, -2.2D-01, 3.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.801402 1 C px 5 0.613434 1 C pz 6 -0.555704 1 C s 18 0.504597 2 N pz 20 0.489276 3 H s 7 -0.479957 1 C px 4 -0.438125 1 C py 16 0.435053 2 N px 19 -0.373791 3 H s 8 0.267168 1 C py Vector 15 Occ=0.000000D+00 E= 8.693485D-01 MO Center= 2.4D-02, -3.2D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.100197 3 H s 20 -0.913260 3 H s 6 -0.390561 1 C s 9 -0.385456 1 C pz 5 0.335623 1 C pz 2 0.318774 1 C s 14 0.281951 2 N pz 12 -0.258860 2 N px 16 0.228685 2 N px 3 0.174766 1 C px Vector 16 Occ=0.000000D+00 E= 1.091214D+00 MO Center= -1.9D-01, 1.2D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021131 2 N py 13 -0.909656 2 N py 16 0.572447 2 N px 12 -0.509955 2 N px 8 -0.403270 1 C py 7 -0.226074 1 C px Vector 17 Occ=0.000000D+00 E= 1.103324D+00 MO Center= -2.3D-01, 1.5D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.046351 2 N px 12 -0.812983 2 N px 2 -0.669752 1 C s 17 -0.581994 2 N py 13 0.453451 2 N py 9 0.450715 1 C pz 18 0.252758 2 N pz 15 0.241408 2 N s 20 0.171720 3 H s 19 -0.169099 3 H s center of mass -------------- x = 0.25959706 y = -0.09742865 z = -0.27481438 moments of inertia (a.u.) ------------------ 29.733876671871 6.417422689965 -15.670399169010 6.417422689965 38.242274290533 8.307367372492 -15.670399169010 8.307367372492 15.401842878542 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000472 -1.752497 -1.752497 3.505466 1 0 1 0 -0.018908 0.648478 0.648478 -1.315865 1 0 0 1 -1.026297 2.074535 2.074535 -5.175367 2 2 0 0 -9.383220 -8.135364 -8.135364 6.887508 2 1 1 0 0.349956 1.950061 1.950061 -3.550166 2 1 0 1 -1.041549 -3.957925 -3.957925 6.874302 2 0 2 0 -8.912069 -5.381772 -5.381772 1.851475 2 0 1 1 0.571736 2.182197 2.182197 -3.792658 2 0 0 2 -6.394814 -12.442651 -12.442651 18.490488 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.000004 -0.493944 0.746892 0.026396 -0.014582 0.011876 2 N -0.356061 0.235309 -0.957559 -0.047307 0.026965 0.024451 3 H -0.002127 0.000632 -2.953806 0.020912 -0.012383 -0.036327 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 16 energy= -92.862147 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 385.7 Time prior to 1st pass: 385.7 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300894 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604645 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8703409804 -1.16D+02 1.04D-03 3.50D-04 386.0 d= 0,ls=0.0,diis 2 -92.8703993124 -5.83D-05 5.55D-04 1.04D-04 386.0 d= 0,ls=0.0,diis 3 -92.8703874552 1.19D-05 3.82D-04 2.09D-04 386.1 d= 0,ls=0.0,diis 4 -92.8704098417 -2.24D-05 5.95D-05 2.54D-06 386.2 d= 0,ls=0.0,diis 5 -92.8704101892 -3.47D-07 6.92D-06 1.89D-08 386.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8704101924 -3.19D-09 1.26D-06 3.82D-10 386.2 d= 0,ls=0.0,diis 7 -92.8704101925 -9.39D-11 2.21D-07 4.73D-12 386.3 Total DFT energy = -92.870410192493 One electron energy = -171.165056198703 Coulomb energy = 67.352819419853 Exchange-Corr. energy = -12.522226427988 Nuclear repulsion energy = 23.464053014344 Numeric. integr. density = 13.999999582571 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429484D+01 MO Center= -1.5D-01, 1.0D-01, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018445D+01 MO Center= 4.2D-01, -2.1D-01, 4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984567 1 C s Vector 3 Occ=2.000000D+00 E=-9.520260D-01 MO Center= 6.8D-02, -1.9D-02, -2.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.606889 2 N s 10 -0.207594 2 N s 11 0.201168 2 N s 5 -0.163868 1 C pz 2 0.154387 1 C s Vector 4 Occ=2.000000D+00 E=-6.264712D-01 MO Center= -6.8D-02, 5.1D-02, -8.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.374898 2 N pz 18 0.273117 2 N pz 15 -0.255082 2 N s 19 -0.254246 3 H s 6 0.228067 1 C s 20 -0.157735 3 H s Vector 5 Occ=2.000000D+00 E=-3.769162D-01 MO Center= -7.9D-03, 2.6D-02, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.341848 2 N px 12 0.328275 2 N px 15 -0.304161 2 N s 6 0.226490 1 C s 3 0.202458 1 C px 17 -0.195297 2 N py 13 -0.187635 2 N py 7 0.163145 1 C px Vector 6 Occ=2.000000D+00 E=-3.655194D-01 MO Center= 2.8D-02, 5.4D-03, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388427 2 N py 13 0.369167 2 N py 4 0.255974 1 C py 16 0.219799 2 N px 12 0.208900 2 N px 8 0.199114 1 C py Vector 7 Occ=2.000000D+00 E=-3.063228D-01 MO Center= 4.5D-01, -2.2D-01, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.797331 1 C s 5 0.351707 1 C pz 15 -0.248735 2 N s 16 -0.182731 2 N px 9 0.179744 1 C pz 12 -0.159996 2 N px 1 -0.152721 1 C s Vector 8 Occ=0.000000D+00 E=-2.698324D-02 MO Center= 1.9D-01, -8.7D-02, -1.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556588 3 H s 15 -0.455073 2 N s 7 -0.400414 1 C px 3 -0.352392 1 C px 9 0.317168 1 C pz 16 0.314089 2 N px 8 0.231706 1 C py 12 0.202983 2 N px 4 0.201897 1 C py 19 0.188462 3 H s Vector 9 Occ=0.000000D+00 E= 2.431040D-02 MO Center= 2.7D-01, -1.2D-01, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.589080 1 C py 17 -0.480366 2 N py 4 0.394364 1 C py 7 0.333343 1 C px 13 -0.295413 2 N py 16 -0.271825 2 N px 3 0.223159 1 C px 12 -0.167166 2 N px Vector 10 Occ=0.000000D+00 E= 1.075211D-01 MO Center= 1.0D-01, -5.2D-02, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.315668 3 H s 15 -0.945385 2 N s 18 0.614359 2 N pz 9 -0.305699 1 C pz 16 -0.305056 2 N px 14 0.276641 2 N pz 7 0.227311 1 C px 5 -0.183154 1 C pz 17 0.182547 2 N py 12 -0.151749 2 N px Vector 11 Occ=0.000000D+00 E= 4.110883D-01 MO Center= 4.5D-01, -2.2D-01, 5.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.119273 1 C s 15 -2.084694 2 N s 9 -1.717358 1 C pz 18 -1.177733 2 N pz 7 -1.043169 1 C px 8 0.562555 1 C py 16 -0.511997 2 N px 20 -0.469265 3 H s 17 0.270698 2 N py 14 -0.232974 2 N pz Vector 12 Occ=0.000000D+00 E= 7.187841D-01 MO Center= 4.1D-01, -2.1D-01, 1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.852317 1 C pz 9 -0.600652 1 C pz 7 0.525158 1 C px 19 -0.451159 3 H s 3 -0.443608 1 C px 20 0.378824 3 H s 8 -0.306874 1 C py 18 0.305609 2 N pz 4 0.264793 1 C py 2 -0.168101 1 C s Vector 13 Occ=0.000000D+00 E= 7.332259D-01 MO Center= 4.5D-01, -2.2D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.927270 1 C py 4 0.908839 1 C py 7 -0.524714 1 C px 3 0.514285 1 C px Vector 14 Occ=0.000000D+00 E= 7.719022D-01 MO Center= 3.2D-01, -1.6D-01, -1.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.771751 1 C px 20 0.712157 3 H s 19 -0.620737 3 H s 7 -0.598958 1 C px 4 -0.430917 1 C py 6 -0.392478 1 C s 18 0.391307 2 N pz 5 0.358652 1 C pz 8 0.341368 1 C py 16 0.313584 2 N px Vector 15 Occ=0.000000D+00 E= 9.104303D-01 MO Center= 1.5D-01, -6.7D-02, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.860777 3 H s 6 0.841535 1 C s 5 -0.615617 1 C pz 20 0.568000 3 H s 2 -0.460390 1 C s 18 -0.395935 2 N pz 16 -0.354104 2 N px 9 0.339187 1 C pz 3 -0.328374 1 C px 14 -0.307209 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090364D+00 MO Center= -1.5D-01, 1.0D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021932 2 N py 13 -0.907996 2 N py 16 0.578280 2 N px 12 -0.513808 2 N px 8 -0.408462 1 C py 7 -0.231136 1 C px Vector 17 Occ=0.000000D+00 E= 1.097528D+00 MO Center= -2.0D-01, 1.3D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.021238 2 N px 12 -0.843160 2 N px 17 -0.575204 2 N py 2 -0.561600 1 C s 13 0.475678 2 N py 9 0.427907 1 C pz 15 0.196286 2 N s 5 -0.183277 1 C pz 18 0.166121 2 N pz 7 -0.161291 1 C px center of mass -------------- x = 0.20981805 y = -0.07520219 z = -0.21050530 moments of inertia (a.u.) ------------------ 33.805621186851 4.087342134408 -14.018369758497 4.087342134408 39.235914973989 7.421894177501 -14.018369758497 7.421894177501 9.816312125271 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000998 -1.416003 -1.416003 2.833004 1 0 1 0 -0.018180 0.498757 0.498757 -1.015693 1 0 0 1 -1.090325 1.608265 1.608265 -4.306854 2 2 0 0 -9.065196 -6.735643 -6.735643 4.406091 2 1 1 0 0.211577 1.234133 1.234133 -2.256689 2 1 0 1 -0.905676 -3.660611 -3.660611 6.415546 2 0 2 0 -8.778114 -4.975471 -4.975471 1.172827 2 0 1 1 0.494508 1.996037 1.996037 -3.497565 2 0 0 2 -6.611618 -13.671785 -13.671785 20.731952 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.801127 -0.391417 0.927845 0.019595 -0.010864 0.013844 2 N -0.281644 0.190332 -0.988572 -0.035276 0.020216 0.015724 3 H -0.002248 0.000481 -2.953921 0.015681 -0.009351 -0.029568 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 17 energy= -92.870410 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 386.6 Time prior to 1st pass: 386.6 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300892 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604635 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8769925963 -1.17D+02 7.31D-04 1.75D-04 386.9 d= 0,ls=0.0,diis 2 -92.8770221904 -2.96D-05 3.67D-04 4.22D-05 386.9 d= 0,ls=0.0,diis 3 -92.8770164687 5.72D-06 2.58D-04 9.47D-05 386.9 d= 0,ls=0.0,diis 4 -92.8770265066 -1.00D-05 3.89D-05 1.04D-06 387.0 d= 0,ls=0.0,diis 5 -92.8770266478 -1.41D-07 4.57D-06 8.41D-09 387.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8770266492 -1.37D-09 8.40D-07 1.90D-10 387.1 d= 0,ls=0.0,diis 7 -92.8770266492 -4.33D-11 1.20D-07 1.43D-12 387.1 Total DFT energy = -92.877026649236 One electron energy = -171.557752173653 Coulomb energy = 67.556835468936 Exchange-Corr. energy = -12.536765788109 Nuclear repulsion energy = 23.660655843589 Numeric. integr. density = 14.000000482467 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429351D+01 MO Center= -8.5D-02, 6.5D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017900D+01 MO Center= 3.3D-01, -1.6D-01, 5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984589 1 C s Vector 3 Occ=2.000000D+00 E=-9.490926D-01 MO Center= 7.2D-02, -2.1D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609139 2 N s 10 -0.209793 2 N s 11 0.205014 2 N s 5 -0.177659 1 C pz 2 0.155113 1 C s Vector 4 Occ=2.000000D+00 E=-6.441888D-01 MO Center= -3.8D-02, 3.3D-02, -8.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381183 2 N pz 18 0.279361 2 N pz 19 -0.257614 3 H s 15 -0.247566 2 N s 6 0.200805 1 C s Vector 5 Occ=2.000000D+00 E=-3.722341D-01 MO Center= 1.0D-02, 1.5D-02, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.367823 2 N px 12 0.350092 2 N px 3 0.223415 1 C px 15 -0.212144 2 N s 17 -0.213034 2 N py 13 -0.202818 2 N py 7 0.172503 1 C px 6 0.156290 1 C s Vector 6 Occ=2.000000D+00 E=-3.669443D-01 MO Center= 3.9D-02, -1.9D-03, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.390869 2 N py 13 0.370833 2 N py 4 0.251844 1 C py 16 0.224894 2 N px 12 0.213366 2 N px 8 0.190310 1 C py Vector 7 Occ=2.000000D+00 E=-3.046696D-01 MO Center= 3.7D-01, -1.8D-01, 8.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.821134 1 C s 5 0.353991 1 C pz 15 -0.297045 2 N s 9 0.177178 1 C pz 1 -0.160941 1 C s Vector 8 Occ=0.000000D+00 E=-3.840957D-03 MO Center= 1.5D-01, -6.3D-02, -8.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.555136 3 H s 7 -0.454880 1 C px 15 -0.441748 2 N s 16 0.367073 2 N px 3 -0.365231 1 C px 8 0.265618 1 C py 9 0.248597 1 C pz 12 0.227243 2 N px 4 0.211440 1 C py 17 -0.208436 2 N py Vector 9 Occ=0.000000D+00 E= 2.924906D-02 MO Center= 2.2D-01, -9.9D-02, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594939 1 C py 17 -0.480135 2 N py 4 0.393325 1 C py 7 0.342310 1 C px 13 -0.289884 2 N py 16 -0.276256 2 N px 3 0.226307 1 C px 12 -0.166791 2 N px Vector 10 Occ=0.000000D+00 E= 1.041197D-01 MO Center= 7.3D-02, -3.8D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.349460 3 H s 15 -0.974390 2 N s 18 0.604292 2 N pz 16 -0.272684 2 N px 7 0.262681 1 C px 14 0.253233 2 N pz 9 -0.220688 1 C pz 5 -0.186291 1 C pz 17 0.166360 2 N py 8 -0.154596 1 C py Vector 11 Occ=0.000000D+00 E= 4.144026D-01 MO Center= 3.6D-01, -1.7D-01, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.182908 1 C s 15 -2.125872 2 N s 9 -1.932580 1 C pz 18 -1.275384 2 N pz 7 -0.784299 1 C px 20 -0.505731 3 H s 8 0.420991 1 C py 16 -0.378416 2 N px 14 -0.218257 2 N pz 17 0.197752 2 N py Vector 12 Occ=0.000000D+00 E= 6.987750D-01 MO Center= 2.6D-01, -1.3D-01, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.832279 1 C pz 20 0.760044 3 H s 19 -0.755645 3 H s 18 0.422702 2 N pz 9 -0.386906 1 C pz 2 -0.272741 1 C s 6 -0.255077 1 C s 7 0.254413 1 C px 15 0.183321 2 N s 3 -0.174652 1 C px Vector 13 Occ=0.000000D+00 E= 7.368778D-01 MO Center= 3.5D-01, -1.7D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.921677 1 C py 4 0.905216 1 C py 7 -0.530305 1 C px 3 0.520834 1 C px Vector 14 Occ=0.000000D+00 E= 7.489075D-01 MO Center= 3.0D-01, -1.4D-01, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.864812 1 C px 7 -0.815037 1 C px 4 -0.497336 1 C py 8 0.473392 1 C py 20 0.474232 3 H s 19 -0.395741 3 H s 9 0.283720 1 C pz 6 -0.192454 1 C s 18 0.188293 2 N pz 16 0.175653 2 N px Vector 15 Occ=0.000000D+00 E= 9.542901D-01 MO Center= 2.2D-01, -1.0D-01, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.149831 1 C s 5 -0.719036 1 C pz 19 -0.693253 3 H s 2 -0.688908 1 C s 18 -0.468167 2 N pz 20 0.353538 3 H s 15 -0.346427 2 N s 16 -0.333391 2 N px 14 -0.299757 2 N pz 3 -0.278791 1 C px Vector 16 Occ=0.000000D+00 E= 1.089480D+00 MO Center= -8.5D-02, 6.5D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.020856 2 N py 13 -0.904515 2 N py 16 0.587369 2 N px 12 -0.520431 2 N px 8 -0.413103 1 C py 7 -0.237687 1 C px Vector 17 Occ=0.000000D+00 E= 1.093051D+00 MO Center= -1.5D-01, 1.0D-01, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.006194 2 N px 12 -0.865455 2 N px 17 -0.577892 2 N py 13 0.497391 2 N py 2 -0.444455 1 C s 9 0.341842 1 C pz 7 -0.280670 1 C px 5 -0.176395 1 C pz 8 0.166843 1 C py center of mass -------------- x = 0.19404589 y = -0.06883512 z = -0.16271959 moments of inertia (a.u.) ------------------ 37.096611113284 2.151106562571 -11.119093962642 2.151106562571 39.991664346547 5.834485912734 -11.119093962642 5.834485912734 5.187641248367 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018191 -1.318977 -1.318977 2.619763 1 0 1 0 -0.007419 0.461101 0.461101 -0.929620 1 0 0 1 -1.141779 1.259861 1.259861 -3.661500 2 2 0 0 -8.819579 -5.674373 -5.674373 2.529168 2 1 1 0 0.108151 0.682034 0.682034 -1.255918 2 1 0 1 -0.685631 -2.910961 -2.910961 5.136291 2 0 2 0 -8.668255 -4.652686 -4.652686 0.637117 2 0 1 1 0.371589 1.569006 1.569006 -2.766423 2 0 0 2 -6.767090 -14.713622 -14.713622 22.660154 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.625390 -0.297830 1.062281 0.012364 -0.006914 0.012765 2 N -0.161462 0.122417 -1.011595 -0.022116 0.012855 0.008284 3 H -0.002341 0.000438 -2.954019 0.009752 -0.005941 -0.021049 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.877027 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 387.3 Time prior to 1st pass: 387.3 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300892 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604635 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816809702 -1.17D+02 4.28D-04 5.93D-05 387.7 d= 0,ls=0.0,diis 2 -92.8816926481 -1.17D-05 8.37D-05 1.42D-06 387.8 d= 0,ls=0.0,diis 3 -92.8816924341 2.14D-07 5.89D-05 4.11D-06 387.8 d= 0,ls=0.0,diis 4 -92.8816928726 -4.38D-07 1.35D-05 1.27D-07 387.9 d= 0,ls=0.0,diis 5 -92.8816928883 -1.57D-08 1.15D-06 4.25D-10 387.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816928884 -9.03D-11 2.06D-07 2.19D-11 388.0 d= 0,ls=0.0,diis 7 -92.8816928884 -2.70D-12 6.67D-08 8.77D-13 388.0 Total DFT energy = -92.881692888393 One electron energy = -172.106553815661 Coulomb energy = 67.837082006217 Exchange-Corr. energy = -12.556880619851 Nuclear repulsion energy = 23.944659540902 Numeric. integr. density = 14.000001126518 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429174D+01 MO Center= 1.8D-02, 7.5D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017336D+01 MO Center= 2.6D-01, -1.2D-01, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.499131D-01 MO Center= 1.0D-01, -4.0D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611804 2 N s 10 -0.211769 2 N s 11 0.207990 2 N s 5 -0.187831 1 C pz 2 0.155732 1 C s Vector 4 Occ=2.000000D+00 E=-6.604041D-01 MO Center= 2.0D-02, 2.7D-04, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386246 2 N pz 18 0.283537 2 N pz 19 -0.261273 3 H s 15 -0.240497 2 N s 6 0.177325 1 C s Vector 5 Occ=2.000000D+00 E=-3.709485D-01 MO Center= 7.4D-02, -2.1D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.379896 2 N px 12 0.360718 2 N px 3 0.237152 1 C px 17 -0.233923 2 N py 13 -0.222131 2 N py 7 0.174797 1 C px Vector 6 Occ=2.000000D+00 E=-3.699694D-01 MO Center= 9.0D-02, -3.0D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.387062 2 N py 13 0.367439 2 N py 4 0.245862 1 C py 16 0.237073 2 N px 12 0.225054 2 N px 8 0.179978 1 C py 3 0.150588 1 C px Vector 7 Occ=2.000000D+00 E=-3.022874D-01 MO Center= 3.0D-01, -1.4D-01, 8.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840338 1 C s 5 0.351591 1 C pz 15 -0.332182 2 N s 9 0.173642 1 C pz 1 -0.166944 1 C s Vector 8 Occ=0.000000D+00 E= 2.546585D-02 MO Center= 1.6D-01, -6.6D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.532618 1 C px 16 -0.442482 2 N px 20 -0.422568 3 H s 3 0.372543 1 C px 8 -0.329413 1 C py 15 0.321018 2 N s 17 0.268616 2 N py 12 -0.260729 2 N px 4 -0.228925 1 C py 9 -0.170450 1 C pz Vector 9 Occ=0.000000D+00 E= 3.500817D-02 MO Center= 2.0D-01, -8.9D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594499 1 C py 17 -0.476472 2 N py 4 0.386821 1 C py 7 0.364126 1 C px 16 -0.291835 2 N px 13 -0.281932 2 N py 3 0.236925 1 C px 12 -0.172681 2 N px Vector 10 Occ=0.000000D+00 E= 9.462467D-02 MO Center= 3.0D-02, -1.8D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.431794 3 H s 15 -1.028929 2 N s 18 0.632133 2 N pz 14 0.237694 2 N pz 7 0.204471 1 C px 5 -0.180022 1 C pz 19 0.154687 3 H s Vector 11 Occ=0.000000D+00 E= 4.165103D-01 MO Center= 2.9D-01, -1.3D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.260695 1 C s 15 -2.187820 2 N s 9 -2.105795 1 C pz 18 -1.346973 2 N pz 20 -0.521929 3 H s 7 -0.476317 1 C px 8 0.252347 1 C py 16 -0.242371 2 N px 14 -0.198670 2 N pz Vector 12 Occ=0.000000D+00 E= 6.721068D-01 MO Center= 1.5D-01, -7.7D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.930017 3 H s 19 0.876449 3 H s 5 -0.749793 1 C pz 18 -0.455940 2 N pz 2 0.315439 1 C s 6 0.270672 1 C s 9 0.241899 1 C pz 15 -0.226811 2 N s Vector 13 Occ=0.000000D+00 E= 7.393881D-01 MO Center= 2.7D-01, -1.3D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.904280 1 C py 4 0.890341 1 C py 7 -0.553864 1 C px 3 0.545327 1 C px Vector 14 Occ=0.000000D+00 E= 7.411652D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.878357 1 C px 7 -0.878219 1 C px 4 -0.540255 1 C py 8 0.542090 1 C py 9 0.223876 1 C pz 20 0.170539 3 H s Vector 15 Occ=0.000000D+00 E= 9.853498D-01 MO Center= 2.6D-01, -1.2D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.390651 1 C s 2 -0.914020 1 C s 5 -0.758967 1 C pz 19 -0.559226 3 H s 18 -0.531015 2 N pz 15 -0.360467 2 N s 14 -0.240369 2 N pz 9 0.213520 1 C pz 16 -0.209904 2 N px 20 0.183805 3 H s Vector 16 Occ=0.000000D+00 E= 1.089039D+00 MO Center= 1.8D-02, 7.2D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.008819 2 N py 13 -0.889909 2 N py 16 0.617893 2 N px 12 -0.545062 2 N px 8 -0.415734 1 C py 7 -0.254634 1 C px Vector 17 Occ=0.000000D+00 E= 1.089819D+00 MO Center= -2.5D-02, 3.5D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.999718 2 N px 12 -0.877676 2 N px 17 -0.613407 2 N py 13 0.538545 2 N py 7 -0.377583 1 C px 2 -0.234477 1 C s 8 0.234890 1 C py 9 0.193712 1 C pz center of mass -------------- x = 0.23913475 y = -0.09508367 z = -0.15338745 moments of inertia (a.u.) ------------------ 39.001956182135 0.763040807905 -7.245315856256 0.763040807905 40.071191996346 3.715533507201 -7.245315856256 3.715533507201 1.864936148610 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.074454 -1.651395 -1.651395 3.228337 1 0 1 0 0.023603 0.653759 0.653759 -1.283914 1 0 0 1 -1.175967 1.179739 1.179739 -3.535445 2 2 0 0 -8.647119 -5.076489 -5.076489 1.505859 2 1 1 0 0.045861 0.367234 0.367234 -0.688606 2 1 0 1 -0.410829 -1.770901 -1.770901 3.130972 2 0 2 0 -8.575801 -4.448414 -4.448414 0.321026 2 0 1 1 0.219601 0.940564 0.940564 -1.661527 2 0 0 2 -6.854670 -15.400979 -15.400979 23.947289 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.499686 -0.230792 1.123024 0.003124 -0.001934 -0.001103 2 N 0.033244 0.014331 -1.045643 -0.006806 0.004326 0.008420 3 H -0.002487 0.000515 -2.954083 0.003682 -0.002392 -0.007316 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 19 energy= -92.881693 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 388.3 Time prior to 1st pass: 388.3 #quartets = 3.071D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827112326 -1.17D+02 1.19D-04 5.88D-06 388.6 d= 0,ls=0.0,diis 2 -92.8827120327 -8.00D-07 5.68D-05 1.34D-06 388.6 d= 0,ls=0.0,diis 3 -92.8827119452 8.74D-08 4.20D-05 2.12D-06 388.7 d= 0,ls=0.0,diis 4 -92.8827121586 -2.13D-07 9.10D-06 7.32D-08 388.7 d= 0,ls=0.0,diis 5 -92.8827121680 -9.45D-09 7.01D-07 1.33D-10 388.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827121681 -2.43D-11 1.24D-07 4.17D-12 388.8 d= 0,ls=0.0,diis 7 -92.8827121681 -1.15D-12 1.53D-08 1.85D-14 388.8 Total DFT energy = -92.882712168056 One electron energy = -172.298052184204 Coulomb energy = 67.933506784402 Exchange-Corr. energy = -12.564673408382 Nuclear repulsion energy = 24.046506640128 Numeric. integr. density = 14.000001659309 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429098D+01 MO Center= 6.2D-02, -2.5D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017201D+01 MO Center= 1.4D-01, -5.5D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.506525D-01 MO Center= 8.2D-02, -3.3D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613119 2 N s 10 -0.212473 2 N s 11 0.208857 2 N s 5 -0.192259 1 C pz 2 0.155550 1 C s Vector 4 Occ=2.000000D+00 E=-6.662681D-01 MO Center= 4.3D-02, -1.8D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389741 2 N pz 18 0.284487 2 N pz 19 -0.262960 3 H s 15 -0.236916 2 N s 6 0.171761 1 C s Vector 5 Occ=2.000000D+00 E=-3.710557D-01 MO Center= 8.4D-02, -3.4D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375270 2 N px 12 0.356275 2 N px 17 0.256309 2 N py 13 0.243336 2 N py 3 0.237441 1 C px 7 0.172215 1 C px 4 0.162172 1 C py Vector 6 Occ=2.000000D+00 E=-3.710557D-01 MO Center= 8.4D-02, -3.4D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.375501 2 N py 13 0.356494 2 N py 16 -0.255261 2 N px 12 -0.242340 2 N px 4 0.237587 1 C py 8 0.172321 1 C py 3 -0.161508 1 C px Vector 7 Occ=2.000000D+00 E=-3.016525D-01 MO Center= 1.6D-01, -6.3D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844650 1 C s 5 0.353484 1 C pz 15 -0.340005 2 N s 9 0.173714 1 C pz 1 -0.168297 1 C s 18 -0.153682 2 N pz 14 -0.150915 2 N pz Vector 8 Occ=0.000000D+00 E= 3.642166D-02 MO Center= 1.2D-01, -4.7D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.634064 1 C px 16 -0.507273 2 N px 3 0.410772 1 C px 12 -0.298456 2 N px 8 0.295292 1 C py 17 -0.236239 2 N py 4 0.191300 1 C py Vector 9 Occ=0.000000D+00 E= 3.642166D-02 MO Center= 1.2D-01, -4.7D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634678 1 C py 17 -0.507759 2 N py 4 0.411168 1 C py 13 -0.298743 2 N py 7 -0.293756 1 C px 16 0.235012 2 N px 3 -0.190306 1 C px Vector 10 Occ=0.000000D+00 E= 9.100018D-02 MO Center= -9.8D-03, 3.6D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.512362 3 H s 15 -1.085469 2 N s 18 0.647387 2 N pz 14 0.227429 2 N pz 19 0.180789 3 H s 5 -0.167299 1 C pz 6 -0.152745 1 C s Vector 11 Occ=0.000000D+00 E= 4.168058D-01 MO Center= 1.5D-01, -5.8D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.283914 1 C s 15 -2.203551 2 N s 9 -2.181689 1 C pz 18 -1.381052 2 N pz 20 -0.527338 3 H s 14 -0.194430 2 N pz Vector 12 Occ=0.000000D+00 E= 6.637426D-01 MO Center= 4.5D-02, -1.8D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.948267 3 H s 19 0.891804 3 H s 5 -0.728511 1 C pz 18 -0.459637 2 N pz 2 0.323400 1 C s 6 0.265854 1 C s 15 -0.241888 2 N s 9 0.212679 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398780D-01 MO Center= 1.4D-01, -5.6D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.874241 1 C py 4 0.861395 1 C py 7 -0.598621 1 C px 3 0.589827 1 C px Vector 14 Occ=0.000000D+00 E= 7.398780D-01 MO Center= 1.4D-01, -5.6D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.871768 1 C px 3 0.858960 1 C px 8 0.598235 1 C py 4 -0.589445 1 C py Vector 15 Occ=0.000000D+00 E= 9.924938D-01 MO Center= 1.5D-01, -5.8D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455461 1 C s 2 -0.979037 1 C s 5 -0.775823 1 C pz 18 -0.572761 2 N pz 19 -0.524059 3 H s 15 -0.354987 2 N s 9 0.208075 1 C pz 14 -0.203321 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088873D+00 MO Center= 6.3D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.089887 2 N px 12 -0.960220 2 N px 17 -0.457082 2 N py 7 -0.451520 1 C px 13 0.402701 2 N py 8 0.189360 1 C py Vector 17 Occ=0.000000D+00 E= 1.088873D+00 MO Center= 6.3D-02, -2.5D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.092504 2 N py 13 -0.962525 2 N py 16 0.458067 2 N px 8 -0.452606 1 C py 12 -0.403569 2 N px 7 -0.189767 1 C px center of mass -------------- x = 0.17652180 y = -0.07068380 z = -0.15470620 moments of inertia (a.u.) ------------------ 40.057910076551 0.065092699270 -2.561401435464 0.065092699270 40.195944797527 1.017331677106 -2.561401435464 1.017331677106 0.189741475029 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.075541 -1.229061 -1.229061 2.382581 1 0 1 0 0.030043 0.492169 0.492169 -0.954295 1 0 0 1 -1.181261 1.185950 1.185950 -3.553162 2 2 0 0 -8.554680 -4.528718 -4.528718 0.502755 2 1 1 0 0.008623 0.104836 0.104836 -0.201049 2 1 0 1 -0.117517 -0.516633 -0.516633 0.915749 2 0 2 0 -8.536521 -4.308460 -4.308460 0.080399 2 0 1 1 0.047240 0.204516 0.204516 -0.361792 2 0 0 2 -6.926314 -15.796328 -15.796328 24.666342 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.259939 -0.103810 1.148927 -0.000351 0.000140 -0.005498 2 N 0.117922 -0.047420 -1.070393 0.000247 -0.000100 0.003891 3 H -0.002508 0.000500 -2.953971 0.000104 -0.000040 0.001607 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882712 string: sum0,sum0_old= 0.12417237253915409 0.13331373430466775 1 T 5.0000000000000010E-002 4 @zts 14 0.016095 0.075597 -92.9076090 -92.7902359 -92.8827122 -92.7874023 -92.8505582 string: Path Energy # 14 string: 1 -92.907608973553124 string: 2 -92.904752699023234 string: 3 -92.897026936986009 string: 4 -92.885267534492613 string: 5 -92.870335604036242 string: 6 -92.852399335962090 string: 7 -92.831652850596683 string: 8 -92.810641221858006 string: 9 -92.794572135898250 string: 10 -92.787402331883669 string: 11 -92.790235921750352 string: 12 -92.801339040212753 string: 13 -92.817714626647927 string: 14 -92.835428260100855 string: 15 -92.850797072421841 string: 16 -92.862146874391684 string: 17 -92.870410192493381 string: 18 -92.877026649236086 string: 19 -92.881692888393104 string: 20 -92.882712168056145 string: iteration # 15 string: = 2.1275747149145010E-002 string: = 0.48198730120994843 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 389.0 Time prior to 1st pass: 389.0 #quartets = 3.069D+03 #integrals = 1.091D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076010219 -1.17D+02 1.12D-04 5.38D-06 389.8 d= 0,ls=0.0,diis 2 -92.9076012990 -2.77D-07 7.53D-05 2.09D-06 389.8 d= 0,ls=0.0,diis 3 -92.9076011248 1.74D-07 4.27D-05 3.71D-06 389.9 d= 0,ls=0.0,diis 4 -92.9076015183 -3.94D-07 5.11D-06 3.02D-08 389.9 d= 0,ls=0.0,diis 5 -92.9076015220 -3.70D-09 3.31D-07 4.31D-11 390.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076015220 -5.36D-12 5.23D-08 2.71D-12 390.0 d= 0,ls=0.0,diis 7 -92.9076015220 -2.98D-13 6.68D-09 5.32D-15 390.0 Total DFT energy = -92.907601522019 One electron energy = -172.020387659420 Coulomb energy = 67.818103793499 Exchange-Corr. energy = -12.564066466104 Nuclear repulsion energy = 23.858748810005 Numeric. integr. density = 14.000000186029 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427813D+01 MO Center= -7.2D-08, 3.0D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985339 2 N s Vector 2 Occ=2.000000D+00 E=-1.017829D+01 MO Center= 6.7D-08, -3.5D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.446419D-01 MO Center= -8.1D-09, -5.8D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608587 2 N s 5 0.211393 1 C pz 14 -0.197204 2 N pz 10 -0.195177 2 N s 11 0.187754 2 N s 2 0.173120 1 C s 18 -0.162587 2 N pz 1 -0.155953 1 C s 6 0.150494 1 C s Vector 4 Occ=2.000000D+00 E=-6.034095D-01 MO Center= 4.7D-08, -2.6D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398265 1 C s 5 -0.307677 1 C pz 19 0.288585 3 H s 9 -0.184281 1 C pz 15 -0.176846 2 N s 2 0.150005 1 C s Vector 5 Occ=2.000000D+00 E=-3.662222D-01 MO Center= -2.6D-07, 2.7D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566025 2 N s 14 0.416530 2 N pz 18 0.358866 2 N pz 5 -0.239353 1 C pz 20 0.154667 3 H s Vector 6 Occ=2.000000D+00 E=-3.640580D-01 MO Center= -2.7D-08, -2.6D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.285029 2 N py 4 0.274536 1 C py 17 0.251805 2 N py 8 0.248215 1 C py 12 0.248607 2 N px 3 0.239455 1 C px 16 0.219629 2 N px 7 0.216498 1 C px Vector 7 Occ=2.000000D+00 E=-3.640580D-01 MO Center= 1.6D-07, -1.4D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.285029 2 N px 3 0.274536 1 C px 16 0.251805 2 N px 7 0.248215 1 C px 13 -0.248607 2 N py 4 -0.239455 1 C py 17 -0.219629 2 N py 8 -0.216498 1 C py Vector 8 Occ=0.000000D+00 E= 3.007121D-02 MO Center= 2.4D-07, -2.4D-07, -9.0D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.478417 1 C px 8 -0.475300 1 C py 16 -0.454974 2 N px 17 0.452010 2 N py 12 -0.285674 2 N px 13 0.283813 2 N py 3 0.272685 1 C px 4 -0.270908 1 C py Vector 9 Occ=0.000000D+00 E= 3.007121D-02 MO Center= 3.3D-08, 1.9D-08, -9.0D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.478417 1 C py 7 0.475300 1 C px 17 -0.454974 2 N py 16 -0.452010 2 N px 13 -0.285674 2 N py 12 -0.283813 2 N px 4 0.272685 1 C py 3 0.270908 1 C px Vector 10 Occ=0.000000D+00 E= 1.019546D-01 MO Center= -2.7D-07, 2.6D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.693125 1 C s 20 -1.701097 3 H s 9 -0.524919 1 C pz 18 0.259636 2 N pz 5 -0.233878 1 C pz 15 -0.234413 2 N s 19 -0.176919 3 H s 14 0.176007 2 N pz Vector 11 Occ=0.000000D+00 E= 3.656662D-01 MO Center= 4.6D-08, -1.3D-08, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.919542 1 C pz 15 -2.849662 2 N s 20 1.994355 3 H s 6 1.423259 1 C s 18 1.230470 2 N pz 19 -0.341526 3 H s 2 -0.177151 1 C s 5 0.166516 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943102D-01 MO Center= 3.4D-07, -1.3D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.016173 1 C px 3 0.998092 1 C px 8 0.335246 1 C py 4 -0.329281 1 C py Vector 13 Occ=0.000000D+00 E= 6.943102D-01 MO Center= 7.9D-09, -2.4D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.016173 1 C py 4 0.998092 1 C py 7 -0.335246 1 C px 3 0.329281 1 C px Vector 14 Occ=0.000000D+00 E= 8.515823D-01 MO Center= 2.4D-07, -1.7D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.412562 1 C pz 15 -1.067414 2 N s 20 0.999014 3 H s 5 -0.901247 1 C pz 19 0.616598 3 H s 6 -0.307392 1 C s 14 -0.186705 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006376D+00 MO Center= -6.2D-08, 9.0D-08, 6.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.534735 2 N pz 6 1.338584 1 C s 15 -1.338226 2 N s 19 0.891695 3 H s 9 0.826544 1 C pz 5 0.593961 1 C pz 20 -0.524243 3 H s 14 -0.468508 2 N pz 2 0.222021 1 C s 11 -0.171211 2 N s Vector 16 Occ=0.000000D+00 E= 1.136607D+00 MO Center= -2.0D-07, 1.3D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.927463 2 N px 12 -0.810950 2 N px 17 -0.751070 2 N py 13 0.656717 2 N py 7 -0.358717 1 C px 8 0.290493 1 C py Vector 17 Occ=0.000000D+00 E= 1.136607D+00 MO Center= -9.7D-08, 3.1D-09, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.927463 2 N py 13 -0.810950 2 N py 16 0.751070 2 N px 12 -0.656717 2 N px 8 -0.358717 1 C py 7 -0.290493 1 C px center of mass -------------- x = -0.00000001 y = 0.00000000 z = 0.11177864 moments of inertia (a.u.) ------------------ 40.763430093462 0.000000000000 0.000003800228 0.000000000000 40.763430093463 -0.000001728352 0.000003800228 -0.000001728352 0.000000000001 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -1.070620 -0.556292 -0.556292 0.041965 2 2 0 0 -8.438949 -4.219474 -4.219474 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.438949 -4.219474 -4.219474 0.000000 2 0 1 1 -0.000000 -0.000001 -0.000001 0.000001 2 0 0 2 -7.443155 -16.161000 -16.161000 24.878844 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947323 0.000000 -0.000000 0.007256 2 N -0.000000 0.000000 1.240076 -0.000000 0.000000 -0.008242 3 H 0.000000 0.000000 -2.954624 -0.000000 0.000000 0.000987 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907602 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 390.2 Time prior to 1st pass: 390.2 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9046193886 -1.17D+02 1.52D-03 9.97D-04 390.5 d= 0,ls=0.0,diis 2 -92.9047922487 -1.73D-04 1.87D-04 1.11D-05 390.6 d= 0,ls=0.0,diis 3 -92.9047928827 -6.34D-07 1.17D-04 1.40D-05 390.6 d= 0,ls=0.0,diis 4 -92.9047940666 -1.18D-06 3.98D-05 3.16D-06 390.7 d= 0,ls=0.0,diis 5 -92.9047944124 -3.46D-07 3.76D-06 7.90D-09 390.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.9047944136 -1.12D-09 9.61D-07 6.81D-10 390.7 d= 0,ls=0.0,diis 7 -92.9047944136 -9.20D-11 1.03D-07 1.71D-12 390.7 Total DFT energy = -92.904794413643 One electron energy = -172.070082432488 Coulomb energy = 67.842490786922 Exchange-Corr. energy = -12.565680279564 Nuclear repulsion energy = 23.888477511488 Numeric. integr. density = 14.000000324754 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427856D+01 MO Center= -1.1D-01, 4.9D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985195 2 N s Vector 2 Occ=2.000000D+00 E=-1.017776D+01 MO Center= 7.4D-02, -3.1D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.451012D-01 MO Center= -3.8D-02, 1.8D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596128 2 N s 5 0.206848 1 C pz 10 -0.194746 2 N s 14 -0.194553 2 N pz 11 0.189003 2 N s 2 0.173771 1 C s 1 -0.156069 1 C s 6 0.154526 1 C s 18 -0.155020 2 N pz Vector 4 Occ=2.000000D+00 E=-6.037394D-01 MO Center= 3.9D-02, -1.6D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399348 1 C s 5 -0.309101 1 C pz 19 0.289800 3 H s 15 -0.190460 2 N s 9 -0.177601 1 C pz 20 0.151874 3 H s Vector 5 Occ=2.000000D+00 E=-3.705532D-01 MO Center= -1.8D-01, 7.8D-02, 5.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.459588 2 N s 14 0.272889 2 N pz 12 -0.260042 2 N px 18 0.231204 2 N pz 16 -0.229101 2 N px 5 -0.197648 1 C pz 3 -0.188900 1 C px 7 -0.185084 1 C px 6 -0.156192 1 C s Vector 6 Occ=2.000000D+00 E=-3.643586D-01 MO Center= -2.1D-02, 1.1D-02, 8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.348151 2 N py 4 0.334318 1 C py 17 0.307916 2 N py 8 0.302113 1 C py Vector 7 Occ=2.000000D+00 E=-3.603350D-01 MO Center= 6.6D-02, -2.6D-02, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.337774 2 N s 14 0.318737 2 N pz 3 0.276272 1 C px 18 0.275574 2 N pz 7 0.237781 1 C px 12 0.225675 2 N px 16 0.198742 2 N px Vector 8 Occ=0.000000D+00 E= 1.480179D-02 MO Center= 1.1D-01, -4.4D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.539036 1 C px 16 -0.536525 2 N px 6 0.531447 1 C s 20 -0.512805 3 H s 12 -0.354551 2 N px 3 0.325869 1 C px 8 -0.231000 1 C py 17 0.229673 2 N py 9 -0.173771 1 C pz 13 0.151809 2 N py Vector 9 Occ=0.000000D+00 E= 2.985161D-02 MO Center= -4.0D-03, 3.5D-03, -1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.620166 1 C py 17 -0.588930 2 N py 13 -0.369901 2 N py 4 0.353837 1 C py 7 0.265533 1 C px 16 -0.252158 2 N px 12 -0.158378 2 N px 3 0.151500 1 C px Vector 10 Occ=0.000000D+00 E= 1.205395D-01 MO Center= -6.7D-02, 2.9D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.669003 3 H s 6 1.636532 1 C s 9 -0.512134 1 C pz 7 -0.336492 1 C px 18 0.298989 2 N pz 15 -0.269945 2 N s 5 -0.239037 1 C pz 16 0.205553 2 N px 14 0.176168 2 N pz Vector 11 Occ=0.000000D+00 E= 3.620809D-01 MO Center= -6.4D-02, 2.8D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.835056 1 C pz 15 -2.802474 2 N s 20 1.884792 3 H s 6 1.436140 1 C s 18 1.183170 2 N pz 19 -0.313698 3 H s 7 -0.304340 1 C px 16 -0.245659 2 N px 2 -0.168324 1 C s 5 0.159423 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945572D-01 MO Center= 8.4D-02, -3.5D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.983478 1 C py 4 0.966159 1 C py 7 -0.421088 1 C px 3 0.413673 1 C px Vector 13 Occ=0.000000D+00 E= 6.987090D-01 MO Center= 2.2D-01, -9.3D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.964757 1 C px 7 -0.962028 1 C px 4 -0.413047 1 C py 8 0.411626 1 C py 9 -0.236059 1 C pz 20 -0.234020 3 H s 15 0.153619 2 N s Vector 14 Occ=0.000000D+00 E= 8.378166D-01 MO Center= 2.0D-01, -8.4D-02, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.304114 1 C pz 15 -1.017669 2 N s 20 0.886934 3 H s 5 -0.836792 1 C pz 19 0.681354 3 H s 6 -0.321682 1 C s 14 -0.210518 2 N pz Vector 15 Occ=0.000000D+00 E= 9.944634D-01 MO Center= -4.4D-02, 2.1D-02, 5.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.476116 2 N pz 6 1.270426 1 C s 15 -1.209305 2 N s 19 0.852462 3 H s 5 0.682872 1 C pz 20 -0.631666 3 H s 9 0.560606 1 C pz 14 -0.419818 2 N pz 2 0.288165 1 C s Vector 16 Occ=0.000000D+00 E= 1.136089D+00 MO Center= -1.1D-01, 5.0D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.097208 2 N py 13 -0.959182 2 N py 16 0.469784 2 N px 8 -0.424800 1 C py 12 -0.410687 2 N px 7 -0.181884 1 C px Vector 17 Occ=0.000000D+00 E= 1.139950D+00 MO Center= -2.4D-01, 1.1D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.055494 2 N px 12 -0.925308 2 N px 17 -0.452150 2 N py 6 -0.443536 1 C s 13 0.396458 2 N py 7 -0.356753 1 C px 9 -0.350818 1 C pz 2 0.277149 1 C s 14 0.233139 2 N pz 15 0.206278 2 N s center of mass -------------- x = -0.04304351 y = 0.02183835 z = 0.07999711 moments of inertia (a.u.) ------------------ 39.798737602481 0.335399079204 4.937150160570 0.335399079204 40.422347688300 -2.160615260841 4.937150160570 -2.160615260841 0.915911473195 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.038092 0.309551 0.309551 -0.581010 1 0 1 0 -0.017553 -0.156134 -0.156134 0.294714 1 0 0 1 -1.055805 -0.334321 -0.334321 -0.387162 2 2 0 0 -8.459328 -4.434583 -4.434583 0.409839 2 1 1 0 0.008537 0.094451 0.094451 -0.180366 2 1 0 1 0.204655 1.359678 1.359678 -2.514702 2 0 2 0 -8.444067 -4.261785 -4.261785 0.079503 2 0 1 1 -0.089890 -0.596932 -0.596932 1.103975 2 0 0 2 -7.391859 -15.816505 -15.816505 24.241152 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.140914 -0.058154 -0.962922 0.016940 -0.007247 0.005233 2 N -0.203785 0.091972 1.192135 -0.007371 0.003142 -0.011959 3 H -0.000003 -0.000165 -2.954578 -0.009569 0.004105 0.006725 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904794 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 390.9 Time prior to 1st pass: 390.9 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8964528012 -1.17D+02 2.88D-03 3.33D-03 391.4 d= 0,ls=0.0,diis 2 -92.8970975851 -6.45D-04 2.89D-04 3.57D-05 391.4 d= 0,ls=0.0,diis 3 -92.8971051183 -7.53D-06 9.69D-05 2.30D-06 391.4 d= 0,ls=0.0,diis 4 -92.8971046618 4.56D-07 5.99D-05 7.40D-06 391.5 d= 0,ls=0.0,diis 5 -92.8971054588 -7.97D-07 6.30D-06 4.32D-08 391.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8971054650 -6.17D-09 7.09D-07 1.09D-10 391.5 d= 0,ls=0.0,diis 7 -92.8971054650 -2.22D-11 2.62D-07 2.06D-11 391.6 Total DFT energy = -92.897105465006 One electron energy = -171.879080877265 Coulomb energy = 67.741205086246 Exchange-Corr. energy = -12.556797053621 Nuclear repulsion energy = 23.797567379634 Numeric. integr. density = 14.000000076145 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428157D+01 MO Center= -2.0D-01, 9.0D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984926 2 N s Vector 2 Occ=2.000000D+00 E=-1.017890D+01 MO Center= 1.6D-01, -6.4D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984579 1 C s Vector 3 Occ=2.000000D+00 E=-9.442251D-01 MO Center= -6.3D-02, 3.1D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570295 2 N s 10 -0.193575 2 N s 5 0.192529 1 C pz 11 0.191376 2 N s 14 -0.185712 2 N pz 2 0.174821 1 C s 6 0.163017 1 C s 1 -0.155483 1 C s Vector 4 Occ=2.000000D+00 E=-5.998130D-01 MO Center= 7.8D-02, -3.2D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405619 1 C s 5 -0.309252 1 C pz 19 0.289318 3 H s 15 -0.229497 2 N s 9 -0.165632 1 C pz 20 0.157262 3 H s Vector 5 Occ=2.000000D+00 E=-3.761958D-01 MO Center= -2.2D-01, 1.0D-01, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472831 2 N s 12 -0.291010 2 N px 16 -0.254985 2 N px 14 0.217668 2 N pz 5 -0.207233 1 C pz 6 -0.197233 1 C s 18 0.179949 2 N pz 7 -0.178347 1 C px 3 -0.166888 1 C px Vector 6 Occ=2.000000D+00 E=-3.636264D-01 MO Center= -3.2D-02, 1.8D-02, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.349711 2 N py 4 0.331850 1 C py 17 0.311804 2 N py 8 0.301059 1 C py Vector 7 Occ=2.000000D+00 E=-3.552637D-01 MO Center= 3.7D-02, -1.1D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.365760 2 N pz 15 0.333029 2 N s 18 0.312811 2 N pz 3 0.289105 1 C px 7 0.240414 1 C px 12 0.167835 2 N px 16 0.150667 2 N px Vector 8 Occ=0.000000D+00 E=-1.444403D-02 MO Center= 1.3D-01, -5.3D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669545 1 C s 20 -0.612491 3 H s 16 -0.478428 2 N px 7 0.440033 1 C px 12 -0.345418 2 N px 3 0.299452 1 C px 17 0.203863 2 N py 9 -0.189573 1 C pz 8 -0.188205 1 C py 19 -0.154884 3 H s Vector 9 Occ=0.000000D+00 E= 2.693645D-02 MO Center= 4.4D-03, 1.8D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.616960 1 C py 17 -0.583444 2 N py 13 -0.369224 2 N py 4 0.356659 1 C py 7 0.263226 1 C px 16 -0.248926 2 N px 12 -0.157529 2 N px 3 0.152169 1 C px Vector 10 Occ=0.000000D+00 E= 1.479443D-01 MO Center= -5.1D-02, 2.2D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.725357 3 H s 6 1.597100 1 C s 9 -0.563276 1 C pz 7 -0.500463 1 C px 18 0.357220 2 N pz 15 -0.302018 2 N s 5 -0.264425 1 C pz 16 0.245295 2 N px 8 0.212141 1 C py 14 0.175977 2 N pz Vector 11 Occ=0.000000D+00 E= 3.543468D-01 MO Center= -3.1D-02, 1.6D-02, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.659044 2 N s 9 2.581058 1 C pz 20 1.533740 3 H s 6 1.502593 1 C s 18 1.073427 2 N pz 7 -0.580903 1 C px 16 -0.441477 2 N px 8 0.254173 1 C py 19 -0.236170 3 H s 17 0.190989 2 N py Vector 12 Occ=0.000000D+00 E= 6.956248D-01 MO Center= 1.7D-01, -7.2D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.984234 1 C py 4 0.966827 1 C py 7 -0.419923 1 C px 3 0.412497 1 C px Vector 13 Occ=0.000000D+00 E= 7.111210D-01 MO Center= 4.0D-01, -1.7D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.962753 1 C px 7 -0.911447 1 C px 9 -0.505020 1 C pz 20 -0.432163 3 H s 4 -0.410592 1 C py 8 0.387630 1 C py 15 0.310313 2 N s 6 -0.235287 1 C s 18 -0.207505 2 N pz 16 0.183065 2 N px Vector 14 Occ=0.000000D+00 E= 8.116964D-01 MO Center= 2.8D-01, -1.2D-01, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.903685 1 C pz 19 0.791512 3 H s 15 -0.743618 2 N s 5 -0.722574 1 C pz 20 0.562596 3 H s 6 -0.404424 1 C s 14 -0.249111 2 N pz 12 -0.179279 2 N px Vector 15 Occ=0.000000D+00 E= 9.651393D-01 MO Center= -9.0D-02, 4.2D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.265447 2 N pz 6 1.124905 1 C s 15 -0.931770 2 N s 20 -0.846649 3 H s 5 0.826668 1 C pz 19 0.811783 3 H s 2 0.362465 1 C s 14 -0.288835 2 N pz 16 -0.250394 2 N px 7 -0.180305 1 C px Vector 16 Occ=0.000000D+00 E= 1.133494D+00 MO Center= -2.0D-01, 9.3D-02, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.095596 2 N py 13 -0.959259 2 N py 16 0.467436 2 N px 8 -0.421938 1 C py 12 -0.409268 2 N px 7 -0.180020 1 C px Vector 17 Occ=0.000000D+00 E= 1.140991D+00 MO Center= -3.6D-01, 1.6D-01, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.970593 2 N px 12 -0.868478 2 N px 6 -0.709569 1 C s 9 -0.473556 1 C pz 14 0.419037 2 N pz 17 -0.415004 2 N py 2 0.392674 1 C s 13 0.371564 2 N py 18 -0.367052 2 N pz 15 0.299044 2 N s center of mass -------------- x = -0.06415798 y = 0.03456592 z = 0.02396754 moments of inertia (a.u.) ------------------ 37.658603593196 1.276676361507 9.235372122390 1.276676361507 40.043256334735 -4.031278647949 9.235372122390 -4.031278647949 3.493816070878 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.064779 0.465348 0.465348 -0.865918 1 0 1 0 -0.030137 -0.248327 -0.248327 0.466516 1 0 0 1 -1.018786 0.062471 0.062471 -1.143729 2 2 0 0 -8.543764 -5.034377 -5.034377 1.524990 2 1 1 0 0.031924 0.350057 0.350057 -0.668190 2 1 0 1 0.378473 2.508123 2.508123 -4.637772 2 0 2 0 -8.486441 -4.389911 -4.389911 0.293382 2 0 1 1 -0.165858 -1.096272 -1.096272 2.026686 2 0 0 2 -7.295563 -15.092072 -15.092072 22.888581 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.296274 -0.121670 -0.977859 0.032256 -0.013768 -0.002266 2 N -0.377647 0.170948 1.096860 -0.015251 0.006489 -0.007010 3 H -0.000031 -0.000100 -2.954594 -0.017006 0.007278 0.009276 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897105 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 391.8 Time prior to 1st pass: 391.8 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8840871457 -1.17D+02 4.10D-03 6.46D-03 391.9 d= 0,ls=0.0,diis 2 -92.8854176626 -1.33D-03 4.13D-04 7.59D-05 391.9 d= 0,ls=0.0,diis 3 -92.8854336679 -1.60D-05 1.91D-04 1.13D-05 391.9 d= 0,ls=0.0,diis 4 -92.8854315203 2.15D-06 1.22D-04 3.29D-05 392.0 d= 0,ls=0.0,diis 5 -92.8854351160 -3.60D-06 1.20D-05 9.06D-08 392.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8854351295 -1.35D-08 2.99D-06 6.04D-09 392.0 d= 0,ls=0.0,diis 7 -92.8854351303 -8.56D-10 4.66D-07 3.22D-11 392.1 Total DFT energy = -92.885435130333 One electron energy = -171.773067217014 Coulomb energy = 67.683096888447 Exchange-Corr. energy = -12.547439788338 Nuclear repulsion energy = 23.751974986572 Numeric. integr. density = 13.999999686848 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428465D+01 MO Center= -2.7D-01, 1.2D-01, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984765 2 N s Vector 2 Occ=2.000000D+00 E=-1.017955D+01 MO Center= 2.5D-01, -1.0D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984613 1 C s Vector 3 Occ=2.000000D+00 E=-9.470543D-01 MO Center= -7.2D-02, 3.6D-02, 6.8D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546978 2 N s 10 -0.192411 2 N s 11 0.193068 2 N s 2 0.175872 1 C s 5 0.173418 1 C pz 14 -0.173555 2 N pz 6 0.166941 1 C s 1 -0.155138 1 C s Vector 4 Occ=2.000000D+00 E=-5.891946D-01 MO Center= 1.2D-01, -4.7D-02, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.415381 1 C s 5 -0.307857 1 C pz 19 0.285525 3 H s 15 -0.281321 2 N s 20 0.163430 3 H s 9 -0.157697 1 C pz Vector 5 Occ=2.000000D+00 E=-3.822377D-01 MO Center= -2.4D-01, 1.1D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469450 2 N s 12 -0.313985 2 N px 16 -0.274802 2 N px 6 -0.232693 1 C s 5 -0.211474 1 C pz 7 -0.172987 1 C px 14 0.156608 2 N pz Vector 6 Occ=2.000000D+00 E=-3.643939D-01 MO Center= -3.1D-02, 1.8D-02, 3.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.352376 2 N py 4 0.328378 1 C py 17 0.316993 2 N py 8 0.297302 1 C py 12 0.150114 2 N px Vector 7 Occ=2.000000D+00 E=-3.506490D-01 MO Center= 2.5D-02, -4.6D-03, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.400176 2 N pz 18 0.340602 2 N pz 15 0.337036 2 N s 3 0.298443 1 C px 7 0.238619 1 C px Vector 8 Occ=0.000000D+00 E=-4.114949D-02 MO Center= 1.3D-01, -5.3D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695233 1 C s 20 -0.602312 3 H s 16 -0.437147 2 N px 7 0.360849 1 C px 12 -0.335974 2 N px 3 0.277323 1 C px 17 0.185661 2 N py 19 -0.182175 3 H s 18 -0.171757 2 N pz 8 -0.154227 1 C py Vector 9 Occ=0.000000D+00 E= 2.564869D-02 MO Center= 3.0D-02, -7.9D-03, -9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.616800 1 C py 17 -0.578274 2 N py 13 -0.367613 2 N py 4 0.359959 1 C py 7 0.262761 1 C px 16 -0.246348 2 N px 12 -0.156605 2 N px 3 0.153345 1 C px Vector 10 Occ=0.000000D+00 E= 1.663028D-01 MO Center= -2.4D-02, 1.1D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.824579 3 H s 6 -1.509070 1 C s 9 0.709952 1 C pz 7 0.577907 1 C px 18 -0.376521 2 N pz 5 0.301630 1 C pz 15 0.249639 2 N s 16 -0.247710 2 N px 8 -0.243850 1 C py 3 0.185998 1 C px Vector 11 Occ=0.000000D+00 E= 3.460139D-01 MO Center= 1.3D-01, -5.0D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.534059 2 N s 9 -2.232684 1 C pz 6 -1.700561 1 C s 20 -0.984085 3 H s 18 -0.954588 2 N pz 7 0.845753 1 C px 16 0.571899 2 N px 8 -0.367658 1 C py 17 -0.246780 2 N py Vector 12 Occ=0.000000D+00 E= 6.967679D-01 MO Center= 2.7D-01, -1.1D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.983853 1 C py 4 0.967052 1 C py 7 -0.419125 1 C px 3 0.411968 1 C px Vector 13 Occ=0.000000D+00 E= 7.250992D-01 MO Center= 5.2D-01, -2.2D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.942373 1 C px 7 -0.871360 1 C px 9 -0.823280 1 C pz 20 -0.542271 3 H s 15 0.414400 2 N s 4 -0.400839 1 C py 8 0.368488 1 C py 16 0.249253 2 N px 6 -0.232950 1 C s 18 -0.220519 2 N pz Vector 14 Occ=0.000000D+00 E= 8.061702D-01 MO Center= 2.4D-01, -9.8D-02, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.286339 1 C pz 19 0.889829 3 H s 6 -0.640981 1 C s 5 -0.618599 1 C pz 14 -0.265654 2 N pz 18 -0.256832 2 N pz 15 -0.229096 2 N s 3 0.224588 1 C px 12 -0.179216 2 N px 20 0.152753 3 H s Vector 15 Occ=0.000000D+00 E= 9.302981D-01 MO Center= -7.7D-02, 3.7D-02, -4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.034377 1 C s 18 1.023500 2 N pz 20 -1.019576 3 H s 5 0.904897 1 C pz 19 0.783177 3 H s 15 -0.707491 2 N s 16 -0.359590 2 N px 2 0.357031 1 C s 9 -0.302739 1 C pz 7 -0.189173 1 C px Vector 16 Occ=0.000000D+00 E= 1.130589D+00 MO Center= -2.7D-01, 1.2D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.095382 2 N py 13 -0.958930 2 N py 16 0.466639 2 N px 8 -0.422635 1 C py 12 -0.408510 2 N px 7 -0.180045 1 C px Vector 17 Occ=0.000000D+00 E= 1.139681D+00 MO Center= -4.3D-01, 1.9D-01, 5.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.927384 2 N px 12 -0.841008 2 N px 6 -0.778540 1 C s 14 0.521474 2 N pz 18 -0.497499 2 N pz 9 -0.493914 1 C pz 17 -0.396712 2 N py 13 0.359994 2 N py 15 0.344494 2 N s 2 0.339780 1 C s center of mass -------------- x = -0.05670169 y = 0.03367796 z = -0.05215335 moments of inertia (a.u.) ------------------ 34.218906967831 2.632245938775 12.317269407008 2.632245938775 39.163447424398 -5.356311938683 12.317269407008 -5.356311938683 7.222569464492 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.073955 0.419561 0.419561 -0.765168 1 0 1 0 -0.034687 -0.244609 -0.244609 0.454531 1 0 0 1 -0.965108 0.603127 0.603127 -2.171361 2 2 0 0 -8.671569 -5.878187 -5.878187 3.084805 2 1 1 0 0.071474 0.706605 0.706605 -1.341735 2 1 0 1 0.536193 3.326832 3.326832 -6.117471 2 0 2 0 -8.541181 -4.562963 -4.562963 0.584745 2 0 1 1 -0.233377 -1.443670 -1.443670 2.653964 2 0 0 2 -7.175008 -14.039897 -14.039897 20.904786 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.463472 -0.190989 -0.983152 0.042720 -0.018159 0.011947 2 N -0.506524 0.228625 0.954535 -0.018001 0.007614 -0.016401 3 H -0.000330 0.000093 -2.954200 -0.024719 0.010545 0.004454 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885435 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 392.3 Time prior to 1st pass: 392.3 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300891 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1604625 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8684915258 -1.17D+02 5.32D-03 1.04D-02 392.4 d= 0,ls=0.0,diis 2 -92.8706909945 -2.20D-03 5.82D-04 1.37D-04 392.4 d= 0,ls=0.0,diis 3 -92.8707089913 -1.80D-05 3.97D-04 1.19D-04 392.4 d= 0,ls=0.0,diis 4 -92.8707143390 -5.35D-06 1.88D-04 7.30D-05 392.5 d= 0,ls=0.0,diis 5 -92.8707224881 -8.15D-06 1.84D-05 1.52D-07 392.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8707225123 -2.42D-08 4.89D-06 1.49D-08 392.5 d= 0,ls=0.0,diis 7 -92.8707225145 -2.22D-09 7.06D-07 6.18D-11 392.6 Total DFT energy = -92.870722514515 One electron energy = -171.527092305417 Coulomb energy = 67.549336727938 Exchange-Corr. energy = -12.531477353603 Nuclear repulsion energy = 23.638510416568 Numeric. integr. density = 13.999999036336 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428970D+01 MO Center= -3.4D-01, 1.5D-01, 4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984722 2 N s Vector 2 Occ=2.000000D+00 E=-1.018145D+01 MO Center= 3.2D-01, -1.3D-01, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984677 1 C s Vector 3 Occ=2.000000D+00 E=-9.510905D-01 MO Center= -8.5D-02, 4.3D-02, 6.3D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532074 2 N s 11 0.193466 2 N s 10 -0.191280 2 N s 2 0.175831 1 C s 6 0.168011 1 C s 14 -0.156944 2 N pz 1 -0.154039 1 C s Vector 4 Occ=2.000000D+00 E=-5.746124D-01 MO Center= 1.4D-01, -5.7D-02, -9.8D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.425811 1 C s 15 -0.340682 2 N s 5 -0.303120 1 C pz 19 0.278381 3 H s 20 0.169441 3 H s 9 -0.155088 1 C pz Vector 5 Occ=2.000000D+00 E=-3.886409D-01 MO Center= -2.6D-01, 1.2D-01, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469358 2 N s 12 -0.326820 2 N px 16 -0.286821 2 N px 6 -0.266066 1 C s 5 -0.218092 1 C pz 7 -0.157588 1 C px Vector 6 Occ=2.000000D+00 E=-3.652800D-01 MO Center= -4.0D-02, 2.4D-02, -4.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.355702 2 N py 4 0.323393 1 C py 17 0.324141 2 N py 8 0.292305 1 C py 12 0.151702 2 N px Vector 7 Occ=2.000000D+00 E=-3.458950D-01 MO Center= 2.8D-02, -4.7D-03, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.411857 2 N pz 18 0.356903 2 N pz 15 0.318785 2 N s 3 0.311265 1 C px 7 0.236742 1 C px 6 0.170293 1 C s Vector 8 Occ=0.000000D+00 E=-6.327067D-02 MO Center= 1.1D-01, -4.1D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.676323 1 C s 20 -0.571694 3 H s 16 -0.398671 2 N px 12 -0.317198 2 N px 7 0.299550 1 C px 3 0.255968 1 C px 18 -0.245274 2 N pz 19 -0.199349 3 H s 14 -0.175100 2 N pz 17 0.169026 2 N py Vector 9 Occ=0.000000D+00 E= 2.318243D-02 MO Center= 5.2D-02, -1.6D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.614767 1 C py 17 -0.569756 2 N py 4 0.364687 1 C py 13 -0.365311 2 N py 7 0.262190 1 C px 16 -0.242993 2 N px 3 0.155534 1 C px 12 -0.155800 2 N px Vector 10 Occ=0.000000D+00 E= 1.669050D-01 MO Center= -6.9D-03, 3.7D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.838171 3 H s 6 -1.321640 1 C s 9 0.881598 1 C pz 7 0.556882 1 C px 18 -0.360865 2 N pz 5 0.337639 1 C pz 16 -0.239604 2 N px 8 -0.233900 1 C py 3 0.185255 1 C px Vector 11 Occ=0.000000D+00 E= 3.411939D-01 MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.431531 2 N s 6 -1.947050 1 C s 9 -1.820937 1 C pz 7 1.122399 1 C px 18 -0.851194 2 N pz 16 0.667416 2 N px 8 -0.486129 1 C py 20 -0.375936 3 H s 17 -0.288122 2 N py Vector 12 Occ=0.000000D+00 E= 6.981745D-01 MO Center= 3.5D-01, -1.5D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.983147 1 C py 4 0.966793 1 C py 7 -0.419297 1 C px 3 0.412322 1 C px Vector 13 Occ=0.000000D+00 E= 7.338077D-01 MO Center= 6.0D-01, -2.5D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.937665 1 C pz 3 0.896669 1 C px 7 -0.870649 1 C px 20 -0.523823 3 H s 4 -0.381148 1 C py 8 0.367486 1 C py 5 0.310112 1 C pz 15 0.308391 2 N s 16 0.264288 2 N px 2 0.158630 1 C s Vector 14 Occ=0.000000D+00 E= 8.273236D-01 MO Center= 1.5D-01, -6.2D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.925415 1 C s 19 -0.883856 3 H s 9 -0.797008 1 C pz 5 0.594576 1 C pz 18 0.462337 2 N pz 3 -0.389210 1 C px 16 -0.333219 2 N px 15 -0.279238 2 N s 14 0.255351 2 N pz 4 0.168422 1 C py Vector 15 Occ=0.000000D+00 E= 8.947056D-01 MO Center= -4.2D-02, 2.1D-02, -6.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.118275 3 H s 5 -0.888586 1 C pz 6 -0.863774 1 C s 19 -0.832877 3 H s 18 -0.744038 2 N pz 9 0.501244 1 C pz 15 0.496721 2 N s 16 0.375872 2 N px 2 -0.316044 1 C s 3 0.177072 1 C px Vector 16 Occ=0.000000D+00 E= 1.126234D+00 MO Center= -3.5D-01, 1.6D-01, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.093846 2 N py 13 -0.957946 2 N py 16 0.466512 2 N px 8 -0.422294 1 C py 12 -0.408552 2 N px 7 -0.180102 1 C px Vector 17 Occ=0.000000D+00 E= 1.134006D+00 MO Center= -5.2D-01, 2.3D-01, 5.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.906013 2 N px 12 -0.806240 2 N px 6 -0.795884 1 C s 18 -0.672405 2 N pz 14 0.617143 2 N pz 9 -0.432670 1 C pz 15 0.397877 2 N s 17 -0.389152 2 N py 13 0.346374 2 N py 5 0.233396 1 C pz center of mass -------------- x = -0.06073497 y = 0.03739892 z = -0.13643468 moments of inertia (a.u.) ------------------ 30.101402235031 4.343206589816 14.318929304424 4.343206589816 38.270149549975 -6.222166283913 14.318929304424 -6.222166283913 11.924238007111 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.073991 0.446790 0.446790 -0.819589 1 0 1 0 -0.035228 -0.270001 -0.270001 0.504774 1 0 0 1 -0.898776 1.205204 1.205204 -3.309184 2 2 0 0 -8.883936 -6.978188 -6.978188 5.072439 2 1 1 0 0.139332 1.170665 1.170665 -2.201998 2 1 0 1 0.691971 3.868912 3.868912 -7.045854 2 0 2 0 -8.627036 -4.792336 -4.792336 0.957636 2 0 1 1 -0.299681 -1.670568 -1.670568 3.041454 2 0 0 2 -7.031621 -12.861199 -12.861199 18.690777 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.608263 -0.251336 -0.972568 0.052781 -0.022403 0.026161 2 N -0.638361 0.287505 0.782869 -0.019933 0.008410 -0.022210 3 H -0.000636 0.000254 -2.953856 -0.032848 0.013993 -0.003951 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.870723 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 392.7 Time prior to 1st pass: 392.7 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602031 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8498481737 -1.16D+02 6.60D-03 1.53D-02 393.1 d= 0,ls=0.0,diis 2 -92.8530782214 -3.23D-03 8.63D-04 2.37D-04 393.1 d= 0,ls=0.0,diis 3 -92.8530682078 1.00D-05 6.52D-04 5.50D-04 393.1 d= 0,ls=0.0,diis 4 -92.8531223188 -5.41D-05 1.92D-04 6.36D-05 393.2 d= 0,ls=0.0,diis 5 -92.8531296251 -7.31D-06 2.38D-05 2.29D-07 393.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8531296613 -3.62D-08 6.55D-06 2.48D-08 393.2 d= 0,ls=0.0,diis 7 -92.8531296651 -3.74D-09 1.07D-06 1.37D-10 393.3 Total DFT energy = -92.853129665081 One electron energy = -171.266293233011 Coulomb energy = 67.403702566233 Exchange-Corr. energy = -12.512910318745 Nuclear repulsion energy = 23.522371320442 Numeric. integr. density = 13.999999697397 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429557D+01 MO Center= -4.1D-01, 1.8D-01, 3.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984739 2 N s Vector 2 Occ=2.000000D+00 E=-1.018405D+01 MO Center= 3.9D-01, -1.6D-01, -4.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984749 1 C s Vector 3 Occ=2.000000D+00 E=-9.579120D-01 MO Center= -1.0D-01, 5.1D-02, -5.6D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524273 2 N s 11 0.192959 2 N s 10 -0.190441 2 N s 2 0.174856 1 C s 6 0.164351 1 C s 1 -0.152405 1 C s Vector 4 Occ=2.000000D+00 E=-5.564210D-01 MO Center= 1.4D-01, -5.9D-02, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.431741 1 C s 15 -0.399679 2 N s 5 -0.294865 1 C pz 19 0.267964 3 H s 20 0.178846 3 H s 9 -0.157422 1 C pz Vector 5 Occ=2.000000D+00 E=-3.958559D-01 MO Center= -2.9D-01, 1.3D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471673 2 N s 12 -0.333796 2 N px 6 -0.301859 1 C s 16 -0.291863 2 N px 5 -0.221518 1 C pz Vector 6 Occ=2.000000D+00 E=-3.672768D-01 MO Center= -6.0D-02, 3.4D-02, -4.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.359702 2 N py 17 0.332293 2 N py 4 0.317771 1 C py 8 0.285581 1 C py 12 0.153722 2 N px Vector 7 Occ=2.000000D+00 E=-3.411398D-01 MO Center= 4.6D-02, -1.1D-02, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402286 2 N pz 18 0.363224 2 N pz 3 0.324310 1 C px 15 0.281664 2 N s 6 0.266011 1 C s 7 0.226227 1 C px Vector 8 Occ=0.000000D+00 E=-7.974719D-02 MO Center= 6.0D-02, -1.9D-02, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.637455 1 C s 20 -0.557036 3 H s 16 -0.350179 2 N px 18 -0.323928 2 N pz 12 -0.283114 2 N px 7 0.249793 1 C px 14 -0.247828 2 N pz 3 0.230401 1 C px 19 -0.213464 3 H s Vector 9 Occ=0.000000D+00 E= 2.126851D-02 MO Center= 7.2D-02, -2.3D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.613419 1 C py 17 -0.560495 2 N py 4 0.370277 1 C py 13 -0.362495 2 N py 7 0.262150 1 C px 16 -0.239531 2 N px 3 0.158241 1 C px 12 -0.154915 2 N px Vector 10 Occ=0.000000D+00 E= 1.495658D-01 MO Center= 2.7D-02, -9.9D-03, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.696250 3 H s 6 -1.067611 1 C s 9 0.975075 1 C pz 7 0.470100 1 C px 5 0.369342 1 C pz 18 -0.342136 2 N pz 16 -0.218075 2 N px 8 -0.195818 1 C py 3 0.171880 1 C px Vector 11 Occ=0.000000D+00 E= 3.429765D-01 MO Center= 4.6D-01, -1.9D-01, -5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.370223 2 N s 6 2.162002 1 C s 9 1.405347 1 C pz 7 -1.388367 1 C px 16 -0.762073 2 N px 18 0.739531 2 N pz 8 0.600655 1 C py 17 0.329532 2 N py Vector 12 Occ=0.000000D+00 E= 6.994565D-01 MO Center= 4.2D-01, -1.8D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.982064 1 C py 4 0.966078 1 C py 7 -0.419690 1 C px 3 0.412858 1 C px Vector 13 Occ=0.000000D+00 E= 7.408020D-01 MO Center= 6.8D-01, -2.8D-01, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.944081 1 C pz 7 -0.879743 1 C px 3 0.860575 1 C px 20 -0.519983 3 H s 5 0.427061 1 C pz 8 0.371040 1 C py 4 -0.365544 1 C py 16 0.245930 2 N px 2 0.168529 1 C s Vector 14 Occ=0.000000D+00 E= 8.484971D-01 MO Center= 1.2D-01, -4.5D-02, -1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.284750 1 C s 5 0.959155 1 C pz 9 -0.807004 1 C pz 18 0.741023 2 N pz 15 -0.671970 2 N s 16 -0.642654 2 N px 3 -0.524228 1 C px 20 -0.508514 3 H s 17 0.278506 2 N py 4 0.229033 1 C py Vector 15 Occ=0.000000D+00 E= 8.708205D-01 MO Center= -7.2D-02, 3.1D-02, -1.4D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.226536 3 H s 20 -1.065935 3 H s 5 0.336359 1 C pz 2 0.193026 1 C s 14 -0.185478 2 N pz 9 -0.181902 1 C pz 12 -0.178176 2 N px Vector 16 Occ=0.000000D+00 E= 1.121248D+00 MO Center= -4.1D-01, 1.9D-01, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.092901 2 N py 13 -0.956650 2 N py 16 0.467062 2 N px 8 -0.423899 1 C py 12 -0.408834 2 N px 7 -0.181155 1 C px Vector 17 Occ=0.000000D+00 E= 1.126661D+00 MO Center= -5.3D-01, 2.4D-01, 5.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.084948 2 N pz 14 -0.896071 2 N pz 6 0.699545 1 C s 16 -0.649019 2 N px 12 0.534780 2 N px 15 -0.440250 2 N s 7 -0.382023 1 C px 17 0.283025 2 N py 13 -0.233219 2 N py 9 0.184990 1 C pz center of mass -------------- x = -0.07393959 y = 0.04588710 z = -0.21868221 moments of inertia (a.u.) ------------------ 25.424288079984 6.289565951212 14.909707923782 6.289565951212 37.238034295419 -6.490125620616 14.909707923782 -6.490125620616 17.257197549396 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.066078 0.531915 0.531915 -0.997753 1 0 1 0 -0.032543 -0.325949 -0.325949 0.619356 1 0 0 1 -0.825927 1.796807 1.796807 -4.419542 2 2 0 0 -9.187760 -8.264212 -8.264212 7.340664 2 1 1 0 0.241118 1.715657 1.715657 -3.190196 2 1 0 1 0.819574 4.027170 4.027170 -7.234766 2 0 2 0 -8.741332 -5.065223 -5.065223 1.389115 2 0 1 1 -0.353704 -1.731225 -1.731225 3.108746 2 0 0 2 -6.853626 -11.588975 -11.588975 16.324324 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.730716 -0.301694 -0.929633 0.056498 -0.023905 0.045875 2 N -0.768764 0.347028 0.587407 -0.016258 0.006790 -0.030236 3 H -0.000697 0.000328 -2.953590 -0.040240 0.017115 -0.015639 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.853130 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 393.5 Time prior to 1st pass: 393.5 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602031 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8283884168 -1.16D+02 7.87D-03 2.00D-02 393.8 d= 0,ls=0.0,diis 2 -92.8326896908 -4.30D-03 1.19D-03 3.69D-04 393.9 d= 0,ls=0.0,diis 3 -92.8326205918 6.91D-05 9.35D-04 1.29D-03 393.9 d= 0,ls=0.0,diis 4 -92.8327580262 -1.37D-04 1.98D-04 5.84D-05 393.9 d= 0,ls=0.0,diis 5 -92.8327649089 -6.88D-06 2.53D-05 2.12D-07 393.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8327649444 -3.55D-08 7.23D-06 2.77D-08 394.0 d= 0,ls=0.0,diis 7 -92.8327649485 -4.10D-09 1.62D-06 3.40D-10 394.0 Total DFT energy = -92.832764948539 One electron energy = -170.857962081270 Coulomb energy = 67.176929393335 Exchange-Corr. energy = -12.488305032335 Nuclear repulsion energy = 23.336572771731 Numeric. integr. density = 13.999999527966 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430314D+01 MO Center= -4.6D-01, 2.1D-01, 2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984746 2 N s Vector 2 Occ=2.000000D+00 E=-1.018824D+01 MO Center= 4.5D-01, -1.9D-01, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984815 1 C s Vector 3 Occ=2.000000D+00 E=-9.656092D-01 MO Center= -1.1D-01, 5.5D-02, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523512 2 N s 11 0.191853 2 N s 10 -0.189983 2 N s 2 0.172628 1 C s 3 -0.167951 1 C px 6 0.157163 1 C s Vector 4 Occ=2.000000D+00 E=-5.356621D-01 MO Center= 1.3D-01, -5.2D-02, -8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.452403 2 N s 6 0.427338 1 C s 5 -0.281367 1 C pz 19 0.254266 3 H s 20 0.193481 3 H s 9 -0.162647 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048329D-01 MO Center= -3.1D-01, 1.4D-01, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.480343 2 N s 6 -0.341338 1 C s 12 -0.333468 2 N px 16 -0.285770 2 N px 5 -0.219196 1 C pz Vector 6 Occ=2.000000D+00 E=-3.695398D-01 MO Center= -7.5D-02, 4.2D-02, -7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.364395 2 N py 17 0.342016 2 N py 4 0.311190 1 C py 8 0.277801 1 C py 12 0.155953 2 N px Vector 7 Occ=2.000000D+00 E=-3.357875D-01 MO Center= 1.1D-01, -3.6D-02, 3.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.376535 1 C s 14 0.368182 2 N pz 18 0.352515 2 N pz 3 0.337337 1 C px 15 0.221342 2 N s 7 0.208114 1 C px Vector 8 Occ=0.000000D+00 E=-9.183475D-02 MO Center= 1.1D-03, 6.9D-03, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.579550 1 C s 20 -0.567613 3 H s 18 -0.399154 2 N pz 14 -0.312902 2 N pz 16 -0.286797 2 N px 12 -0.234381 2 N px 19 -0.227612 3 H s 7 0.205498 1 C px 3 0.197823 1 C px Vector 9 Occ=0.000000D+00 E= 1.843809D-02 MO Center= 1.0D-01, -3.6D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610388 1 C py 17 -0.548585 2 N py 4 0.377490 1 C py 13 -0.359177 2 N py 7 0.261233 1 C px 16 -0.234781 2 N px 3 0.161557 1 C px 12 -0.153719 2 N px Vector 10 Occ=0.000000D+00 E= 1.172016D-01 MO Center= 9.5D-02, -3.7D-02, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.441268 3 H s 9 0.966982 1 C pz 6 -0.807409 1 C s 5 0.399530 1 C pz 7 0.369514 1 C px 18 -0.332567 2 N pz 16 -0.175029 2 N px 3 0.151855 1 C px 8 -0.151708 1 C py Vector 11 Occ=0.000000D+00 E= 3.501340D-01 MO Center= 5.5D-01, -2.3D-01, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.324684 2 N s 6 2.276119 1 C s 7 -1.604164 1 C px 9 1.028028 1 C pz 16 -0.864027 2 N px 8 0.693384 1 C py 18 0.600049 2 N pz 20 -0.457268 3 H s 17 0.373775 2 N py Vector 12 Occ=0.000000D+00 E= 7.008785D-01 MO Center= 4.9D-01, -2.0D-01, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.981255 1 C py 4 0.965099 1 C py 7 -0.419952 1 C px 3 0.413037 1 C px Vector 13 Occ=0.000000D+00 E= 7.474146D-01 MO Center= 7.6D-01, -3.2D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.006758 1 C pz 7 0.839266 1 C px 3 -0.796301 1 C px 20 0.622291 3 H s 5 -0.593295 1 C pz 8 -0.352484 1 C py 4 0.336847 1 C py 16 -0.210377 2 N px 2 -0.182318 1 C s Vector 14 Occ=0.000000D+00 E= 8.251282D-01 MO Center= 1.4D-01, -5.1D-02, -4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.008106 1 C s 5 0.892640 1 C pz 20 -0.827728 3 H s 9 -0.737066 1 C pz 3 -0.604909 1 C px 16 -0.591867 2 N px 18 0.503284 2 N pz 15 -0.466672 2 N s 19 0.378920 3 H s 4 0.264826 1 C py Vector 15 Occ=0.000000D+00 E= 8.788652D-01 MO Center= -7.6D-02, 3.4D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.210259 3 H s 20 -0.839950 3 H s 15 0.653298 2 N s 6 -0.619493 1 C s 16 0.470510 2 N px 18 -0.408071 2 N pz 7 0.396450 1 C px 3 0.226926 1 C px 17 -0.204082 2 N py 5 -0.180995 1 C pz Vector 16 Occ=0.000000D+00 E= 1.107087D+00 MO Center= -4.2D-01, 1.9D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.240423 2 N pz 14 -1.030664 2 N pz 7 -0.425233 1 C px 6 0.340017 1 C s 15 -0.273337 2 N s 9 -0.246497 1 C pz 8 0.180349 1 C py Vector 17 Occ=0.000000D+00 E= 1.115015D+00 MO Center= -4.6D-01, 2.1D-01, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.091366 2 N py 13 -0.955179 2 N py 16 0.467079 2 N px 8 -0.425207 1 C py 12 -0.408795 2 N px 7 -0.181979 1 C px center of mass -------------- x = -0.06822369 y = 0.04689280 z = -0.28635711 moments of inertia (a.u.) ------------------ 20.915654776883 8.266265639503 13.929701420759 8.266265639503 36.435674211728 -6.076944143811 13.929701420759 -6.076944143811 22.676416707047 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.041779 0.481124 0.481124 -0.920469 1 0 1 0 -0.022890 -0.327871 -0.327871 0.632852 1 0 0 1 -0.753078 2.290073 2.290073 -5.333224 2 2 0 0 -9.571243 -9.591033 -9.591033 9.610824 2 1 1 0 0.366236 2.271028 2.271028 -4.175820 2 1 0 1 0.875994 3.787645 3.787645 -6.699296 2 0 2 0 -8.890732 -5.354646 -5.354646 1.818561 2 0 1 1 -0.375890 -1.616173 -1.616173 2.856456 2 0 0 2 -6.660749 -10.382232 -10.382232 14.103715 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.854823 -0.351894 -0.849172 0.055615 -0.023411 0.058664 2 N -0.864084 0.391989 0.387917 -0.012165 0.005004 -0.030342 3 H -0.000815 0.000294 -2.953607 -0.043449 0.018407 -0.028322 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.832765 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 394.2 Time prior to 1st pass: 394.2 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602031 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8066687683 -1.16D+02 9.00D-03 2.36D-02 394.7 d= 0,ls=0.0,diis 2 -92.8119613952 -5.29D-03 1.39D-03 4.73D-04 394.7 d= 0,ls=0.0,diis 3 -92.8118667779 9.46D-05 1.10D-03 1.69D-03 394.8 d= 0,ls=0.0,diis 4 -92.8120493426 -1.83D-04 2.16D-04 6.40D-05 394.8 d= 0,ls=0.0,diis 5 -92.8120569601 -7.62D-06 2.46D-05 1.37D-07 394.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8120569905 -3.05D-08 4.96D-06 1.06D-08 394.9 d= 0,ls=0.0,diis 7 -92.8120569920 -1.44D-09 1.86D-06 5.15D-10 394.9 Total DFT energy = -92.812056991981 One electron energy = -170.371618143412 Coulomb energy = 66.907278979105 Exchange-Corr. energy = -12.462375423389 Nuclear repulsion energy = 23.114657595715 Numeric. integr. density = 13.999999770523 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431133D+01 MO Center= -4.8D-01, 2.2D-01, 1.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984713 2 N s Vector 2 Occ=2.000000D+00 E=-1.019325D+01 MO Center= 5.2D-01, -2.1D-01, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984845 1 C s Vector 3 Occ=2.000000D+00 E=-9.733775D-01 MO Center= -9.6D-02, 5.2D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528682 2 N s 10 -0.190038 2 N s 11 0.190514 2 N s 3 -0.180245 1 C px 2 0.169457 1 C s 12 0.155321 2 N px Vector 4 Occ=2.000000D+00 E=-5.143282D-01 MO Center= 1.1D-01, -3.8D-02, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.486693 2 N s 6 -0.406293 1 C s 5 0.264573 1 C pz 19 -0.238988 3 H s 20 -0.212149 3 H s 9 0.169107 1 C pz 14 0.159192 2 N pz Vector 5 Occ=2.000000D+00 E=-4.162703D-01 MO Center= -3.1D-01, 1.5D-01, -7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.494134 2 N s 6 -0.383368 1 C s 12 -0.324796 2 N px 16 -0.266960 2 N px 5 -0.205698 1 C pz 20 0.158315 3 H s Vector 6 Occ=2.000000D+00 E=-3.719185D-01 MO Center= -7.9D-02, 4.5D-02, -9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.369364 2 N py 17 0.352385 2 N py 4 0.304330 1 C py 8 0.269523 1 C py 12 0.158120 2 N px 16 0.150851 2 N px Vector 7 Occ=2.000000D+00 E=-3.299867D-01 MO Center= 2.1D-01, -8.0D-02, -8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485927 1 C s 3 0.349351 1 C px 18 0.316204 2 N pz 14 0.310416 2 N pz 12 -0.199211 2 N px 7 0.187039 1 C px 16 -0.178242 2 N px 15 0.150812 2 N s Vector 8 Occ=0.000000D+00 E=-9.844303D-02 MO Center= -5.9D-02, 3.3D-02, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.614791 3 H s 6 -0.506866 1 C s 18 0.460389 2 N pz 14 0.361495 2 N pz 19 0.243781 3 H s 16 0.209919 2 N px 12 0.174548 2 N px 7 -0.163661 1 C px 3 -0.157178 1 C px Vector 9 Occ=0.000000D+00 E= 1.522153D-02 MO Center= 1.5D-01, -5.4D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.606231 1 C py 17 -0.535482 2 N py 4 0.385764 1 C py 13 -0.355497 2 N py 7 0.259519 1 C px 16 -0.229232 2 N px 3 0.165140 1 C px 12 -0.152183 2 N px Vector 10 Occ=0.000000D+00 E= 7.640883D-02 MO Center= 1.9D-01, -7.5D-02, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.143695 3 H s 9 0.905029 1 C pz 6 -0.572630 1 C s 5 0.430909 1 C pz 18 -0.335517 2 N pz 7 0.278617 1 C px 14 -0.160303 2 N pz Vector 11 Occ=0.000000D+00 E= 3.602370D-01 MO Center= 6.0D-01, -2.5D-01, -5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290697 1 C s 15 -2.284888 2 N s 7 -1.758135 1 C px 16 -0.959732 2 N px 8 0.758241 1 C py 9 0.701804 1 C pz 20 -0.592822 3 H s 18 0.428117 2 N pz 17 0.414269 2 N py 12 -0.174353 2 N px Vector 12 Occ=0.000000D+00 E= 7.024856D-01 MO Center= 5.6D-01, -2.3D-01, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.980805 1 C py 4 0.963883 1 C py 7 -0.419868 1 C px 3 0.412624 1 C px Vector 13 Occ=0.000000D+00 E= 7.467631D-01 MO Center= 7.1D-01, -2.9D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.125517 1 C pz 20 0.848167 3 H s 5 -0.791595 1 C pz 7 0.662779 1 C px 3 -0.617733 1 C px 8 -0.274729 1 C py 4 0.258115 1 C py 19 -0.244087 3 H s 2 -0.166225 1 C s 16 -0.160085 2 N px Vector 14 Occ=0.000000D+00 E= 8.070317D-01 MO Center= 2.6D-01, -1.0D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.895665 1 C s 3 0.837434 1 C px 5 -0.679187 1 C pz 16 0.648285 2 N px 9 0.539427 1 C pz 20 0.523961 3 H s 15 0.424342 2 N s 4 -0.363922 1 C py 18 -0.357723 2 N pz 17 -0.280380 2 N py Vector 15 Occ=0.000000D+00 E= 8.657539D-01 MO Center= 1.5D-02, -4.5D-03, -1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.208194 3 H s 20 -0.943431 3 H s 15 0.709697 2 N s 7 0.556664 1 C px 16 0.457408 2 N px 18 -0.454231 2 N pz 6 -0.412132 1 C s 5 -0.248547 1 C pz 8 -0.236575 1 C py 9 0.215747 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091156D+00 MO Center= -4.7D-01, 2.1D-01, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.124279 2 N pz 14 -1.006884 2 N pz 6 0.353104 1 C s 9 -0.351055 1 C pz 7 -0.290097 1 C px 16 0.274956 2 N px 12 -0.232362 2 N px 2 -0.217147 1 C s 15 -0.153976 2 N s Vector 17 Occ=0.000000D+00 E= 1.108211D+00 MO Center= -4.9D-01, 2.2D-01, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.089587 2 N py 13 -0.953780 2 N py 16 0.466435 2 N px 8 -0.426655 1 C py 12 -0.408298 2 N px 7 -0.182645 1 C px center of mass -------------- x = -0.03708295 y = 0.03680382 z = -0.33246956 moments of inertia (a.u.) ------------------ 17.057805579330 10.030824567170 11.431782352578 10.030824567170 35.942208675232 -4.995480944943 11.431782352578 -4.995480944943 27.552360089451 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.004748 0.252323 0.252323 -0.499897 1 0 1 0 -0.007579 -0.252093 -0.252093 0.496607 1 0 0 1 -0.694030 2.630818 2.630818 -5.955667 2 2 0 0 -9.997709 -10.812096 -10.812096 11.626483 2 1 1 0 0.502545 2.767903 2.767903 -5.033261 2 1 0 1 0.824020 3.185859 3.185859 -5.547698 2 0 2 0 -9.057533 -5.621275 -5.621275 2.185017 2 0 1 1 -0.350062 -1.340925 -1.340925 2.331788 2 0 0 2 -6.454887 -9.318579 -9.318579 12.182270 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.982249 -0.402728 -0.729121 0.046969 -0.019626 0.060073 2 N -0.913205 0.416083 0.196086 -0.008356 0.003410 -0.020926 3 H -0.000962 0.000391 -2.953543 -0.038613 0.016217 -0.039147 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.812057 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 395.1 Time prior to 1st pass: 395.1 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602031 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7900039478 -1.16D+02 9.84D-03 2.56D-02 395.2 d= 0,ls=0.0,diis 2 -92.7960613369 -6.06D-03 1.36D-03 5.10D-04 395.2 d= 0,ls=0.0,diis 3 -92.7960127823 4.86D-05 1.08D-03 1.38D-03 395.3 d= 0,ls=0.0,diis 4 -92.7961581769 -1.45D-04 2.52D-04 8.40D-05 395.3 d= 0,ls=0.0,diis 5 -92.7961680342 -9.86D-06 2.75D-05 1.25D-07 395.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7961680679 -3.37D-08 3.98D-06 4.48D-09 395.4 d= 0,ls=0.0,diis 7 -92.7961680687 -8.69D-10 5.36D-07 4.43D-11 395.4 Total DFT energy = -92.796168068743 One electron energy = -169.879858702461 Coulomb energy = 66.637005913129 Exchange-Corr. energy = -12.441020051345 Nuclear repulsion energy = 22.887704771934 Numeric. integr. density = 14.000000026561 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431863D+01 MO Center= -5.0D-01, 2.2D-01, 3.3D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984660 2 N s Vector 2 Occ=2.000000D+00 E=-1.019826D+01 MO Center= 5.8D-01, -2.4D-01, -3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984835 1 C s Vector 3 Occ=2.000000D+00 E=-9.794494D-01 MO Center= -8.3D-02, 4.4D-02, -1.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.537062 2 N s 10 -0.190431 2 N s 11 0.189086 2 N s 3 -0.186232 1 C px 2 0.165811 1 C s 12 0.164163 2 N px Vector 4 Occ=2.000000D+00 E=-4.949930D-01 MO Center= 6.3D-02, -2.1D-02, -6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.489676 2 N s 6 -0.363998 1 C s 5 0.250003 1 C pz 20 -0.231882 3 H s 19 -0.226433 3 H s 14 0.199502 2 N pz 9 0.175873 1 C pz 18 0.163258 2 N pz Vector 5 Occ=2.000000D+00 E=-4.303431D-01 MO Center= -3.1D-01, 1.4D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.517363 2 N s 6 -0.430361 1 C s 12 -0.307522 2 N px 16 -0.237083 2 N px 20 0.177556 3 H s 5 -0.175328 1 C pz 2 -0.155028 1 C s Vector 6 Occ=2.000000D+00 E=-3.735676D-01 MO Center= -8.0D-02, 4.3D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373452 2 N py 17 0.361990 2 N py 4 0.297923 1 C py 8 0.262203 1 C py 12 0.160245 2 N px 16 0.155327 2 N px Vector 7 Occ=2.000000D+00 E=-3.242558D-01 MO Center= 3.3D-01, -1.3D-01, -1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573686 1 C s 3 0.358498 1 C px 18 0.252640 2 N pz 12 -0.250648 2 N px 16 -0.241342 2 N px 14 0.234130 2 N pz 7 0.171007 1 C px 4 -0.153906 1 C py Vector 8 Occ=0.000000D+00 E=-9.780705D-02 MO Center= -1.1D-01, 5.4D-02, -7.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.698102 3 H s 18 0.499295 2 N pz 6 -0.423575 1 C s 14 0.386601 2 N pz 19 0.261287 3 H s Vector 9 Occ=0.000000D+00 E= 1.153719D-02 MO Center= 2.0D-01, -7.6D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.600428 1 C py 17 -0.522362 2 N py 4 0.393842 1 C py 13 -0.351652 2 N py 7 0.257639 1 C px 16 -0.224142 2 N px 3 0.168995 1 C px 12 -0.150891 2 N px Vector 10 Occ=0.000000D+00 E= 3.625240D-02 MO Center= 2.8D-01, -1.2D-01, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.851117 3 H s 9 0.838069 1 C pz 5 0.459736 1 C pz 6 -0.380285 1 C s 18 -0.354159 2 N pz 7 0.194734 1 C px 14 -0.194900 2 N pz Vector 11 Occ=0.000000D+00 E= 3.694506D-01 MO Center= 6.3D-01, -2.6D-01, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.233249 1 C s 15 -2.235915 2 N s 7 -1.844654 1 C px 16 -1.032087 2 N px 8 0.794162 1 C py 20 -0.591270 3 H s 17 0.444374 2 N py 9 0.406134 1 C pz 18 0.233214 2 N pz 12 -0.200779 2 N px Vector 12 Occ=0.000000D+00 E= 7.042892D-01 MO Center= 6.2D-01, -2.6D-01, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.980382 1 C py 4 0.962153 1 C py 7 -0.420674 1 C px 3 0.412852 1 C px Vector 13 Occ=0.000000D+00 E= 7.358682D-01 MO Center= 5.6D-01, -2.3D-01, -3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120112 1 C pz 20 1.011933 3 H s 5 -0.838210 1 C pz 19 -0.463385 3 H s 3 -0.456481 1 C px 7 0.442697 1 C px 4 0.190434 1 C py 8 -0.182690 1 C py 16 -0.182263 2 N px Vector 14 Occ=0.000000D+00 E= 7.900583D-01 MO Center= 3.3D-01, -1.3D-01, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.872874 1 C px 6 -0.771612 1 C s 16 0.715984 2 N px 5 -0.610487 1 C pz 9 0.539878 1 C pz 15 0.525773 2 N s 4 -0.378504 1 C py 18 -0.336124 2 N pz 17 -0.309404 2 N py 19 0.207331 3 H s Vector 15 Occ=0.000000D+00 E= 8.494794D-01 MO Center= 2.6D-01, -1.1D-01, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.113561 3 H s 20 -0.976595 3 H s 7 0.653408 1 C px 15 0.506190 2 N s 3 -0.380096 1 C px 18 -0.369619 2 N pz 8 -0.278607 1 C py 9 0.272075 1 C pz 5 -0.224056 1 C pz 2 -0.205299 1 C s Vector 16 Occ=0.000000D+00 E= 1.084360D+00 MO Center= -4.2D-01, 1.9D-01, -3.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.032006 2 N pz 14 0.957948 2 N pz 2 0.537550 1 C s 6 -0.517339 1 C s 9 0.366928 1 C pz 16 -0.296359 2 N px 12 0.198739 2 N px 7 0.166968 1 C px Vector 17 Occ=0.000000D+00 E= 1.101720D+00 MO Center= -5.0D-01, 2.2D-01, 4.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.086531 2 N py 13 -0.952296 2 N py 16 0.466221 2 N px 8 -0.426770 1 C py 12 -0.408622 2 N px 7 -0.183124 1 C px center of mass -------------- x = -0.00098288 y = 0.01703865 z = -0.36461944 moments of inertia (a.u.) ------------------ 14.173882580215 11.442000665194 7.686073642588 11.442000665194 35.791786698556 -3.358004611531 7.686073642588 -3.358004611531 31.480830191171 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027057 -0.007352 -0.007352 -0.012352 1 0 1 0 0.007319 -0.111140 -0.111140 0.229600 1 0 0 1 -0.661240 2.864187 2.864187 -6.389613 2 2 0 0 -10.411233 -11.842292 -11.842292 13.273351 2 1 1 0 0.635662 3.178142 3.178142 -5.720622 2 1 0 1 0.630193 2.233429 2.233429 -3.836665 2 0 2 0 -9.212497 -5.840939 -5.840939 2.469381 2 0 1 1 -0.265440 -0.930073 -0.930073 1.594707 2 0 0 2 -6.237473 -8.491001 -8.491001 10.744529 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.090550 -0.452729 -0.580281 0.033757 -0.014172 0.048244 2 N -0.936373 0.420816 0.006527 -0.008853 0.003790 -0.001330 3 H -0.001039 0.000264 -2.953621 -0.024904 0.010382 -0.046913 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.796168 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 395.6 Time prior to 1st pass: 395.6 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300402 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602021 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7825609194 -1.16D+02 1.03D-02 2.60D-02 396.1 d= 0,ls=0.0,diis 2 -92.7890022638 -6.44D-03 1.15D-03 4.80D-04 396.2 d= 0,ls=0.0,diis 3 -92.7890325490 -3.03D-05 8.96D-04 6.78D-04 396.2 d= 0,ls=0.0,diis 4 -92.7890941344 -6.16D-05 3.07D-04 1.34D-04 396.3 d= 0,ls=0.0,diis 5 -92.7891094094 -1.53D-05 3.08D-05 1.52D-07 396.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.7891094521 -4.26D-08 5.14D-06 4.86D-09 396.3 d= 0,ls=0.0,diis 7 -92.7891094533 -1.20D-09 1.37D-06 2.34D-10 396.4 Total DFT energy = -92.789109453264 One electron energy = -169.534553847565 Coulomb energy = 66.450067277516 Exchange-Corr. energy = -12.429970617180 Nuclear repulsion energy = 22.725347733965 Numeric. integr. density = 14.000000588989 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432231D+01 MO Center= -4.8D-01, 2.2D-01, -9.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984628 2 N s Vector 2 Occ=2.000000D+00 E=-1.020257D+01 MO Center= 6.3D-01, -2.6D-01, -2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984798 1 C s Vector 3 Occ=2.000000D+00 E=-9.832965D-01 MO Center= -5.3D-02, 3.4D-02, -2.2D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.546349 2 N s 10 -0.191051 2 N s 3 -0.186743 1 C px 11 0.187569 2 N s 12 0.168649 2 N px 2 0.162427 1 C s Vector 4 Occ=2.000000D+00 E=-4.781880D-01 MO Center= 3.8D-02, -8.7D-03, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.398585 2 N s 20 -0.267405 3 H s 14 0.251798 2 N pz 5 0.250269 1 C pz 6 -0.250907 1 C s 19 -0.227765 3 H s 18 0.224997 2 N pz 9 0.184537 1 C pz Vector 5 Occ=2.000000D+00 E=-4.460661D-01 MO Center= -2.9D-01, 1.4D-01, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.594935 2 N s 6 -0.508517 1 C s 12 -0.288769 2 N px 16 -0.204767 2 N px 2 -0.174713 1 C s 20 0.153814 3 H s Vector 6 Occ=2.000000D+00 E=-3.740927D-01 MO Center= -6.0D-02, 3.7D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.375709 2 N py 17 0.369419 2 N py 4 0.293652 1 C py 8 0.257151 1 C py 12 0.161275 2 N px 16 0.158575 2 N px Vector 7 Occ=2.000000D+00 E=-3.194918D-01 MO Center= 4.5D-01, -1.8D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.629585 1 C s 3 0.362906 1 C px 12 -0.282726 2 N px 16 -0.282768 2 N px 18 0.173952 2 N pz 7 0.162589 1 C px 4 -0.155563 1 C py 14 0.151692 2 N pz Vector 8 Occ=0.000000D+00 E=-8.831235D-02 MO Center= -1.2D-01, 5.6D-02, -1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.820715 3 H s 18 0.497000 2 N pz 14 0.372997 2 N pz 6 -0.338446 1 C s 19 0.280048 3 H s 15 -0.222475 2 N s Vector 9 Occ=0.000000D+00 E= 3.971688D-03 MO Center= 3.6D-01, -1.4D-01, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.776310 1 C pz 20 0.533295 3 H s 5 0.474768 1 C pz 18 -0.409233 2 N pz 14 -0.252543 2 N pz 6 -0.221238 1 C s Vector 10 Occ=0.000000D+00 E= 8.646819D-03 MO Center= 2.5D-01, -9.6D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594785 1 C py 17 -0.512900 2 N py 4 0.400469 1 C py 13 -0.348414 2 N py 7 0.255314 1 C px 16 -0.220164 2 N px 3 0.171903 1 C px Vector 11 Occ=0.000000D+00 E= 3.757622D-01 MO Center= 6.6D-01, -2.7D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.187205 2 N s 6 2.147337 1 C s 7 -1.869897 1 C px 16 -1.070729 2 N px 8 0.803818 1 C py 20 -0.507811 3 H s 17 0.459930 2 N py 12 -0.217990 2 N px Vector 12 Occ=0.000000D+00 E= 7.059666D-01 MO Center= 6.8D-01, -2.8D-01, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.980700 1 C py 4 0.960632 1 C py 7 -0.420969 1 C px 3 0.412355 1 C px Vector 13 Occ=0.000000D+00 E= 7.221598D-01 MO Center= 4.1D-01, -1.7D-01, -5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.118960 3 H s 9 0.957904 1 C pz 5 -0.723932 1 C pz 19 -0.635840 3 H s 3 -0.470641 1 C px 7 0.360690 1 C px 16 -0.294698 2 N px 15 -0.221816 2 N s 4 0.196114 1 C py Vector 14 Occ=0.000000D+00 E= 7.636436D-01 MO Center= 4.6D-01, -1.9D-01, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.778094 1 C pz 5 -0.733839 1 C pz 3 0.704009 1 C px 16 0.590365 2 N px 6 -0.530394 1 C s 15 0.451142 2 N s 19 0.366749 3 H s 4 -0.308190 1 C py 18 -0.271918 2 N pz 17 -0.255637 2 N py Vector 15 Occ=0.000000D+00 E= 8.503381D-01 MO Center= 4.0D-01, -1.7D-01, -8.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.933042 3 H s 20 -0.884841 3 H s 3 -0.640536 1 C px 7 0.613302 1 C px 18 -0.342445 2 N pz 15 0.312344 2 N s 6 0.297404 1 C s 4 0.273133 1 C py 9 0.270908 1 C pz 8 -0.261050 1 C py Vector 16 Occ=0.000000D+00 E= 1.084151D+00 MO Center= -2.4D-01, 1.1D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934433 2 N pz 14 -0.868003 2 N pz 2 -0.831129 1 C s 6 0.727889 1 C s 9 -0.341790 1 C pz 16 0.260067 2 N px 20 -0.197771 3 H s 19 0.183649 3 H s Vector 17 Occ=0.000000D+00 E= 1.097112D+00 MO Center= -4.8D-01, 2.2D-01, -9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.083444 2 N py 13 -0.951759 2 N py 16 0.465072 2 N px 8 -0.426179 1 C py 12 -0.408546 2 N px 7 -0.182939 1 C px center of mass -------------- x = 0.06187482 y = -0.00587659 z = -0.39042708 moments of inertia (a.u.) ------------------ 12.553782959587 12.297759615799 3.152181192042 12.297759615799 35.852572546534 -1.412387687895 3.152181192042 -1.412387687895 33.879579096133 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.041201 -0.438845 -0.438845 0.836489 1 0 1 0 0.012307 0.046095 0.046095 -0.079882 1 0 0 1 -0.658814 3.039507 3.039507 -6.737828 2 2 0 0 -10.720579 -12.532808 -12.532808 14.345038 2 1 1 0 0.738979 3.446099 3.446099 -6.153218 2 1 0 1 0.325256 1.113116 1.113116 -1.900976 2 0 2 0 -9.320920 -5.983162 -5.983162 2.645404 2 0 1 1 -0.131175 -0.434064 -0.434064 0.736952 2 0 0 2 -6.042629 -8.030247 -8.030247 10.017864 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.196920 -0.493363 -0.422679 0.019735 -0.008231 0.029405 2 N -0.906275 0.411437 -0.178318 -0.012933 0.005743 0.023397 3 H -0.001107 0.000233 -2.953530 -0.006801 0.002488 -0.052802 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 10 energy= -92.789109 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 396.6 Time prior to 1st pass: 396.6 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300402 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603996 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7854861405 -1.15D+02 1.04D-02 2.56D-02 397.4 d= 0,ls=0.0,diis 2 -92.7919935309 -6.51D-03 9.53D-04 4.39D-04 397.4 d= 0,ls=0.0,diis 3 -92.7920744633 -8.09D-05 6.82D-04 1.93D-04 397.4 d= 0,ls=0.0,diis 4 -92.7920750455 -5.82D-07 3.55D-04 2.01D-04 397.5 d= 0,ls=0.0,diis 5 -92.7920974721 -2.24D-05 3.25D-05 1.99D-07 397.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7920975249 -5.28D-08 5.37D-06 5.05D-09 397.5 d= 0,ls=0.0,diis 7 -92.7920975261 -1.28D-09 8.40D-07 7.41D-11 397.6 Total DFT energy = -92.792097526140 One electron energy = -169.395234132658 Coulomb energy = 66.379900516053 Exchange-Corr. energy = -12.429691229036 Nuclear repulsion energy = 22.652927319500 Numeric. integr. density = 13.999999024821 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432096D+01 MO Center= -4.5D-01, 2.1D-01, -1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984638 2 N s Vector 2 Occ=2.000000D+00 E=-1.020602D+01 MO Center= 6.7D-01, -2.8D-01, -1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984752 1 C s Vector 3 Occ=2.000000D+00 E=-9.837743D-01 MO Center= -2.1D-02, 2.1D-02, -2.6D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.556150 2 N s 10 -0.191966 2 N s 11 0.186095 2 N s 3 -0.182658 1 C px 12 0.169356 2 N px 2 0.159615 1 C s Vector 4 Occ=2.000000D+00 E=-4.766600D-01 MO Center= -9.1D-02, 4.8D-02, -6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.305293 2 N pz 20 -0.305357 3 H s 18 0.282025 2 N pz 19 -0.225361 3 H s 5 0.211851 1 C pz 6 0.180210 1 C s Vector 5 Occ=2.000000D+00 E=-4.497895D-01 MO Center= -1.5D-01, 7.5D-02, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.698700 2 N s 6 -0.539225 1 C s 12 -0.232571 2 N px 2 -0.164526 1 C s 16 -0.162317 2 N px 10 -0.156172 2 N s Vector 6 Occ=2.000000D+00 E=-3.729837D-01 MO Center= -3.2D-02, 2.7D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.375618 2 N py 17 0.374241 2 N py 4 0.291766 1 C py 8 0.254476 1 C py 12 0.161499 2 N px 16 0.160907 2 N px Vector 7 Occ=2.000000D+00 E=-3.163437D-01 MO Center= 5.2D-01, -2.1D-01, -7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.654705 1 C s 3 0.359793 1 C px 16 -0.303146 2 N px 12 -0.297675 2 N px 7 0.157951 1 C px 4 -0.153957 1 C py Vector 8 Occ=0.000000D+00 E=-7.444173D-02 MO Center= 7.2D-03, 2.8D-04, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.937951 3 H s 18 0.389684 2 N pz 15 -0.332624 2 N s 19 0.293943 3 H s 9 0.291314 1 C pz 14 0.277945 2 N pz 6 -0.262616 1 C s 5 0.218751 1 C pz Vector 9 Occ=0.000000D+00 E=-1.166570D-02 MO Center= 3.2D-01, -1.2D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.680913 1 C pz 18 -0.540828 2 N pz 5 0.436062 1 C pz 14 -0.351854 2 N pz Vector 10 Occ=0.000000D+00 E= 6.991830D-03 MO Center= 2.9D-01, -1.1D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.589918 1 C py 17 -0.508201 2 N py 4 0.404801 1 C py 13 -0.345607 2 N py 7 0.253638 1 C px 16 -0.218503 2 N px 3 0.174046 1 C px Vector 11 Occ=0.000000D+00 E= 3.785225D-01 MO Center= 6.7D-01, -2.8D-01, -9.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.142310 2 N s 6 2.060447 1 C s 7 -1.844712 1 C px 16 -1.074554 2 N px 8 0.792035 1 C py 17 0.460523 2 N py 20 -0.392857 3 H s 12 -0.221491 2 N px 18 -0.154750 2 N pz Vector 12 Occ=0.000000D+00 E= 7.075255D-01 MO Center= 7.2D-01, -3.0D-01, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.981425 1 C py 4 0.959112 1 C py 7 -0.421966 1 C px 3 0.412373 1 C px Vector 13 Occ=0.000000D+00 E= 7.107432D-01 MO Center= 3.0D-01, -1.2D-01, -7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.157371 3 H s 19 -0.744387 3 H s 9 0.713618 1 C pz 3 -0.563921 1 C px 5 -0.538360 1 C pz 7 0.419656 1 C px 16 -0.377586 2 N px 15 -0.246994 2 N s 4 0.237286 1 C py 8 -0.173575 1 C py Vector 14 Occ=0.000000D+00 E= 7.443313D-01 MO Center= 6.4D-01, -2.6D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.987982 1 C pz 5 -0.868837 1 C pz 3 0.556236 1 C px 16 0.387899 2 N px 6 -0.330082 1 C s 15 0.271626 2 N s 19 0.251964 3 H s 4 -0.247501 1 C py 7 -0.184469 1 C px 18 -0.172126 2 N pz Vector 15 Occ=0.000000D+00 E= 8.574866D-01 MO Center= 3.8D-01, -1.6D-01, -7.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.864400 3 H s 19 0.848233 3 H s 3 -0.701819 1 C px 7 0.511003 1 C px 6 0.383186 1 C s 18 -0.379019 2 N pz 4 0.299318 1 C py 12 -0.272765 2 N px 14 0.255315 2 N pz 5 -0.253152 1 C pz Vector 16 Occ=0.000000D+00 E= 1.086562D+00 MO Center= 5.8D-03, 1.0D-02, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.077212 1 C s 6 -0.945088 1 C s 18 -0.819724 2 N pz 14 0.748142 2 N pz 9 0.300086 1 C pz 20 0.222930 3 H s 19 -0.211417 3 H s 16 -0.183262 2 N px Vector 17 Occ=0.000000D+00 E= 1.095024D+00 MO Center= -4.5D-01, 2.1D-01, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.079874 2 N py 13 -0.952016 2 N py 16 0.464296 2 N px 8 -0.424170 1 C py 12 -0.409323 2 N px 7 -0.182374 1 C px center of mass -------------- x = 0.12550864 y = -0.02975890 z = -0.41236500 moments of inertia (a.u.) ------------------ 12.225874073750 12.550359651010 -1.828769385581 12.550359651010 36.067546345042 0.720617922556 -1.828769385581 0.720617922556 34.619993721508 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.025719 -0.860741 -0.860741 1.695764 1 0 1 0 0.004512 0.203433 0.203433 -0.402354 1 0 0 1 -0.681499 3.176175 3.176175 -7.033849 2 2 0 0 -10.860298 -12.843674 -12.843674 14.827050 2 1 1 0 0.788737 3.556925 3.556925 -6.325113 2 1 0 1 -0.053269 -0.134974 -0.134974 0.216679 2 0 2 0 -9.361630 -6.033968 -6.033968 2.706307 2 0 1 1 0.033718 0.114264 0.114264 -0.194810 2 0 0 2 -5.898741 -7.970554 -7.970554 10.042367 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.275417 -0.522659 -0.255408 0.012088 -0.005092 0.010895 2 N -0.850792 0.390471 -0.363974 -0.022448 0.010098 0.046419 3 H -0.001194 0.000308 -2.953578 0.010361 -0.005005 -0.057314 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.792098 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 397.8 Time prior to 1st pass: 397.8 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300758 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603895 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7971115612 -1.15D+02 1.01D-02 2.42D-02 397.9 d= 0,ls=0.0,diis 2 -92.8032783937 -6.17D-03 8.51D-04 4.02D-04 397.9 d= 0,ls=0.0,diis 3 -92.8033736179 -9.52D-05 2.81D-04 8.17D-06 398.0 d= 0,ls=0.0,diis 4 -92.8033759414 -2.32D-06 8.92D-05 2.58D-06 398.0 d= 0,ls=0.0,diis 5 -92.8033759105 3.09D-08 4.76D-05 3.58D-06 398.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8033763108 -4.00D-07 6.18D-06 1.64D-08 398.1 d= 0,ls=0.0,diis 7 -92.8033763131 -2.30D-09 3.03D-06 1.55D-09 398.1 Total DFT energy = -92.803376313105 One electron energy = -169.440283108202 Coulomb energy = 66.413033001533 Exchange-Corr. energy = -12.437872623218 Nuclear repulsion energy = 22.661746416782 Numeric. integr. density = 14.000000753858 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431597D+01 MO Center= -4.1D-01, 1.9D-01, -2.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984682 2 N s Vector 2 Occ=2.000000D+00 E=-1.020785D+01 MO Center= 7.0D-01, -2.9D-01, -4.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984705 1 C s Vector 3 Occ=2.000000D+00 E=-9.806123D-01 MO Center= 1.4D-02, 8.7D-03, -2.9D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567507 2 N s 10 -0.193491 2 N s 11 0.185193 2 N s 3 -0.174125 1 C px 12 0.166000 2 N px 2 0.157118 1 C s Vector 4 Occ=2.000000D+00 E=-4.982436D-01 MO Center= -1.4D-01, 7.2D-02, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.327938 1 C s 14 0.304958 2 N pz 15 -0.276163 2 N s 20 -0.270806 3 H s 18 0.266692 2 N pz 19 -0.211042 3 H s 12 0.160658 2 N px Vector 5 Occ=2.000000D+00 E=-4.344845D-01 MO Center= -5.4D-02, 3.8D-02, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.621339 2 N s 6 -0.454701 1 C s 12 -0.208973 2 N px 16 -0.164695 2 N px 14 0.156337 2 N pz 5 0.150578 1 C pz Vector 6 Occ=2.000000D+00 E=-3.704754D-01 MO Center= 1.2D-03, 1.5D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.378350 2 N py 13 0.374655 2 N py 4 0.290365 1 C py 8 0.252006 1 C py 16 0.163365 2 N px 12 0.161770 2 N px Vector 7 Occ=2.000000D+00 E=-3.143372D-01 MO Center= 5.7D-01, -2.3D-01, 3.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.666082 1 C s 3 0.344774 1 C px 16 -0.308221 2 N px 12 -0.298246 2 N px Vector 8 Occ=0.000000D+00 E=-7.000110D-02 MO Center= 2.7D-01, -1.1D-01, -9.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.842581 3 H s 9 0.491180 1 C pz 15 -0.377415 2 N s 5 0.373062 1 C pz 19 0.269561 3 H s 6 -0.183589 1 C s 18 0.172142 2 N pz Vector 9 Occ=0.000000D+00 E= 1.516674D-03 MO Center= 1.4D-01, -4.6D-02, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.660706 2 N pz 9 -0.502699 1 C pz 20 0.502624 3 H s 14 0.416424 2 N pz 5 -0.301964 1 C pz 15 -0.292828 2 N s 16 -0.160478 2 N px Vector 10 Occ=0.000000D+00 E= 6.434227D-03 MO Center= 3.3D-01, -1.2D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586979 1 C py 17 -0.506258 2 N py 4 0.407468 1 C py 13 -0.341955 2 N py 7 0.253449 1 C px 16 -0.218599 2 N px 3 0.175940 1 C px Vector 11 Occ=0.000000D+00 E= 3.792719D-01 MO Center= 6.7D-01, -2.7D-01, 2.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.097037 2 N s 6 1.988330 1 C s 7 -1.778591 1 C px 16 -1.043118 2 N px 8 0.763650 1 C py 17 0.446339 2 N py 9 -0.368519 1 C pz 18 -0.346702 2 N pz 20 -0.296980 3 H s 12 -0.210940 2 N px Vector 12 Occ=0.000000D+00 E= 7.085004D-01 MO Center= 3.1D-01, -1.3D-01, -7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.088331 3 H s 19 -0.756177 3 H s 3 -0.638851 1 C px 9 0.559470 1 C pz 7 0.526406 1 C px 5 -0.425021 1 C pz 16 -0.379679 2 N px 4 0.270816 1 C py 8 -0.220685 1 C py 15 -0.185083 2 N s Vector 13 Occ=0.000000D+00 E= 7.097685D-01 MO Center= 7.5D-01, -3.1D-01, -3.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.981881 1 C py 4 0.957679 1 C py 7 -0.423940 1 C px 3 0.413485 1 C px Vector 14 Occ=0.000000D+00 E= 7.345112D-01 MO Center= 7.3D-01, -3.0D-01, 1.8D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.058453 1 C pz 5 -0.923723 1 C pz 3 0.475353 1 C px 7 -0.252193 1 C px 16 0.227904 2 N px 4 -0.216092 1 C py 6 -0.201011 1 C s Vector 15 Occ=0.000000D+00 E= 8.664805D-01 MO Center= 3.1D-01, -1.2D-01, -7.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.905266 3 H s 19 0.840193 3 H s 3 -0.683301 1 C px 18 -0.415302 2 N pz 6 0.411010 1 C s 7 0.395191 1 C px 12 -0.324877 2 N px 4 0.291723 1 C py 5 -0.282761 1 C pz 14 0.264700 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088557D+00 MO Center= 2.4D-01, -8.9D-02, -1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.258889 1 C s 6 -1.140335 1 C s 18 -0.692754 2 N pz 14 0.613672 2 N pz 9 0.259537 1 C pz 20 0.232509 3 H s 19 -0.228486 3 H s 15 0.162355 2 N s Vector 17 Occ=0.000000D+00 E= 1.094376D+00 MO Center= -4.1D-01, 1.9D-01, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.075674 2 N py 13 -0.952664 2 N py 16 0.464460 2 N px 8 -0.420791 1 C py 12 -0.411346 2 N px 7 -0.181694 1 C px center of mass -------------- x = 0.19076693 y = -0.05292415 z = -0.42725890 moments of inertia (a.u.) ------------------ 13.290954325150 12.185698894404 -6.765530789116 12.185698894404 36.467806960025 2.826652769455 -6.765530789116 2.826652769455 33.633799958394 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000321 -1.288637 -1.288637 2.576953 1 0 1 0 -0.008367 0.353392 0.353392 -0.715151 1 0 0 1 -0.724340 3.255215 3.255215 -7.234771 2 2 0 0 -10.810500 -12.751874 -12.751874 14.693248 2 1 1 0 0.775835 3.502307 3.502307 -6.228778 2 1 0 1 -0.439859 -1.361514 -1.361514 2.283170 2 0 2 0 -9.334629 -5.993248 -5.993248 2.651866 2 0 1 1 0.202185 0.655156 0.655156 -1.108127 2 0 0 2 -5.830595 -8.327385 -8.327385 10.824176 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.326480 -0.539242 -0.080445 0.014231 -0.006168 -0.001929 2 N -0.768668 0.359995 -0.542632 -0.037585 0.016950 0.061473 3 H -0.001250 0.000334 -2.953675 0.023353 -0.010783 -0.059544 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.803376 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 398.3 Time prior to 1st pass: 398.3 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300740 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603794 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8142811773 -1.16D+02 9.52D-03 2.16D-02 398.8 d= 0,ls=0.0,diis 2 -92.8197220149 -5.44D-03 9.17D-04 3.86D-04 398.8 d= 0,ls=0.0,diis 3 -92.8197926590 -7.06D-05 6.29D-04 1.66D-04 398.8 d= 0,ls=0.0,diis 4 -92.8197924740 1.85D-07 3.41D-04 1.77D-04 398.9 d= 0,ls=0.0,diis 5 -92.8198122204 -1.97D-05 3.75D-05 5.34D-07 398.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8198123159 -9.55D-08 9.26D-06 3.94D-08 398.9 d= 0,ls=0.0,diis 7 -92.8198123222 -6.34D-09 3.26D-06 1.54D-09 398.9 Total DFT energy = -92.819812322231 One electron energy = -169.623491971552 Coulomb energy = 66.521023720447 Exchange-Corr. energy = -12.452309595461 Nuclear repulsion energy = 22.734965524334 Numeric. integr. density = 14.000000482415 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430980D+01 MO Center= -3.5D-01, 1.7D-01, -3.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984732 2 N s Vector 2 Occ=2.000000D+00 E=-1.020721D+01 MO Center= 7.1D-01, -2.9D-01, 5.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984663 1 C s Vector 3 Occ=2.000000D+00 E=-9.745765D-01 MO Center= 5.1D-02, -2.9D-03, -3.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580445 2 N s 10 -0.195892 2 N s 11 0.185670 2 N s 3 -0.161533 1 C px 12 0.158478 2 N px 2 0.154711 1 C s Vector 4 Occ=2.000000D+00 E=-5.264184D-01 MO Center= -1.3D-01, 6.9D-02, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.342680 1 C s 14 0.320099 2 N pz 15 -0.296677 2 N s 18 0.261761 2 N pz 20 -0.243113 3 H s 19 -0.219878 3 H s 2 0.150249 1 C s Vector 5 Occ=2.000000D+00 E=-4.179889D-01 MO Center= -1.3D-02, 2.5D-02, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.565687 2 N s 6 -0.413392 1 C s 12 -0.224627 2 N px 16 -0.197007 2 N px 14 0.174991 2 N pz 18 0.165684 2 N pz 5 0.150779 1 C pz Vector 6 Occ=2.000000D+00 E=-3.673769D-01 MO Center= 3.3D-02, 6.2D-03, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.383626 2 N py 13 0.374582 2 N py 4 0.287165 1 C py 8 0.247068 1 C py 16 0.167337 2 N px 12 0.163392 2 N px Vector 7 Occ=2.000000D+00 E=-3.127699D-01 MO Center= 6.0D-01, -2.4D-01, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.681092 1 C s 3 0.314317 1 C px 16 -0.304203 2 N px 12 -0.287797 2 N px 5 0.205127 1 C pz Vector 8 Occ=0.000000D+00 E=-7.096492D-02 MO Center= 3.9D-01, -1.5D-01, -5.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.676238 3 H s 9 0.531232 1 C pz 5 0.402540 1 C pz 15 -0.387902 2 N s 19 0.238053 3 H s 3 -0.167787 1 C px 7 -0.166339 1 C px Vector 9 Occ=0.000000D+00 E= 6.798042D-03 MO Center= 3.6D-01, -1.3D-01, -8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.586813 1 C py 17 -0.504095 2 N py 4 0.409308 1 C py 13 -0.336164 2 N py 7 0.255970 1 C px 16 -0.219893 2 N px 3 0.178543 1 C px Vector 10 Occ=0.000000D+00 E= 3.410917D-02 MO Center= 9.3D-02, -2.9D-02, -8.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.849148 3 H s 18 0.689099 2 N pz 15 -0.510103 2 N s 9 -0.400245 1 C pz 14 0.400648 2 N pz 16 -0.217078 2 N px 5 -0.208577 1 C pz Vector 11 Occ=0.000000D+00 E= 3.810907D-01 MO Center= 6.6D-01, -2.6D-01, 8.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.050198 2 N s 6 1.945057 1 C s 7 -1.688522 1 C px 16 -0.981418 2 N px 8 0.726882 1 C py 9 -0.620680 1 C pz 18 -0.539440 2 N pz 17 0.419705 2 N py 20 -0.261123 3 H s 12 -0.189847 2 N px Vector 12 Occ=0.000000D+00 E= 7.134442D-01 MO Center= 7.6D-01, -3.1D-01, 7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.980886 1 C py 4 0.955923 1 C py 7 -0.427874 1 C px 3 0.416987 1 C px Vector 13 Occ=0.000000D+00 E= 7.203902D-01 MO Center= 3.7D-01, -1.5D-01, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.931350 3 H s 19 -0.706446 3 H s 3 -0.690300 1 C px 7 0.579908 1 C px 9 0.536079 1 C pz 5 -0.434873 1 C pz 16 -0.365254 2 N px 4 0.294354 1 C py 8 -0.244625 1 C py 17 0.158658 2 N py Vector 14 Occ=0.000000D+00 E= 7.300390D-01 MO Center= 7.5D-01, -3.0D-01, 1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.034624 1 C pz 5 -0.920440 1 C pz 3 0.471938 1 C px 7 -0.344153 1 C px 4 -0.220191 1 C py 8 0.166228 1 C py 20 0.151078 3 H s Vector 15 Occ=0.000000D+00 E= 8.750058D-01 MO Center= 2.2D-01, -8.7D-02, -8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.972301 3 H s 19 0.890392 3 H s 3 -0.617522 1 C px 18 -0.414625 2 N pz 6 0.395522 1 C s 12 -0.362857 2 N px 5 -0.300105 1 C pz 7 0.289358 1 C px 4 0.264694 1 C py 14 0.252195 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091575D+00 MO Center= 4.2D-01, -1.6D-01, -6.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.378464 1 C s 6 -1.280296 1 C s 18 -0.569264 2 N pz 14 0.476882 2 N pz 19 -0.247377 3 H s 20 0.230908 3 H s 9 0.228935 1 C pz 15 0.207172 2 N s Vector 17 Occ=0.000000D+00 E= 1.093748D+00 MO Center= -3.5D-01, 1.7D-01, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.070684 2 N py 13 -0.952706 2 N py 16 0.467032 2 N px 8 -0.416739 1 C py 12 -0.415569 2 N px 7 -0.181786 1 C px center of mass -------------- x = 0.25647462 y = -0.07284937 z = -0.42900114 moments of inertia (a.u.) ------------------ 15.714072604249 11.252521755446 -11.163191641211 11.252521755446 37.073483819190 4.700095848136 -11.163191641211 4.700095848136 31.029935765324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.012195 -1.725992 -1.725992 3.464180 1 0 1 0 -0.017574 0.483323 0.483323 -0.984221 1 0 0 1 -0.786527 3.235785 3.235785 -7.258096 2 2 0 0 -10.591439 -12.288241 -12.288241 13.985044 2 1 1 0 0.705482 3.291876 3.291876 -5.878269 2 1 0 1 -0.773785 -2.435291 -2.435291 4.096796 2 0 2 0 -9.250866 -5.870005 -5.870005 2.489145 2 0 1 1 0.349829 1.138930 1.138930 -1.928031 2 0 0 2 -5.849084 -9.050757 -9.050757 12.252430 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.349239 -0.541235 0.103282 0.023454 -0.010321 -0.005793 2 N -0.661423 0.323272 -0.703433 -0.053995 0.024543 0.063591 3 H -0.001290 0.000280 -2.953761 0.030541 -0.014222 -0.057798 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.819812 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 399.1 Time prior to 1st pass: 399.1 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300718 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1282948 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8326662953 -1.16D+02 8.62D-03 1.82D-02 399.2 d= 0,ls=0.0,diis 2 -92.8371535045 -4.49D-03 1.02D-03 3.68D-04 399.3 d= 0,ls=0.0,diis 3 -92.8371823963 -2.89D-05 7.62D-04 4.55D-04 399.3 d= 0,ls=0.0,diis 4 -92.8372182438 -3.58D-05 3.21D-04 1.28D-04 399.3 d= 0,ls=0.0,diis 5 -92.8372330904 -1.48D-05 3.80D-05 6.24D-07 399.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8372331968 -1.06D-07 9.76D-06 4.56D-08 399.4 d= 0,ls=0.0,diis 7 -92.8372332044 -7.58D-09 2.38D-06 7.57D-10 399.4 Total DFT energy = -92.837233204398 One electron energy = -169.941868630675 Coulomb energy = 66.698462087953 Exchange-Corr. energy = -12.471463325435 Nuclear repulsion energy = 22.877636663759 Numeric. integr. density = 13.999999797231 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430392D+01 MO Center= -2.9D-01, 1.5D-01, -4.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984749 2 N s Vector 2 Occ=2.000000D+00 E=-1.020365D+01 MO Center= 7.0D-01, -2.8D-01, 1.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984625 1 C s Vector 3 Occ=2.000000D+00 E=-9.675166D-01 MO Center= 8.0D-02, -1.3D-02, -3.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.592465 2 N s 10 -0.199062 2 N s 11 0.188191 2 N s 2 0.152872 1 C s Vector 4 Occ=2.000000D+00 E=-5.570850D-01 MO Center= -1.0D-01, 6.2D-02, -7.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.337789 2 N pz 6 0.322720 1 C s 15 -0.285873 2 N s 18 0.260607 2 N pz 19 -0.232966 3 H s 20 -0.214959 3 H s 2 0.153010 1 C s Vector 5 Occ=2.000000D+00 E=-4.034459D-01 MO Center= 1.4D-02, 1.7D-02, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.509812 2 N s 6 -0.377635 1 C s 12 -0.250848 2 N px 16 -0.237817 2 N px 14 0.176419 2 N pz 18 0.168811 2 N pz Vector 6 Occ=2.000000D+00 E=-3.649458D-01 MO Center= 5.5D-02, 1.5D-04, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.390328 2 N py 13 0.376429 2 N py 4 0.282156 1 C py 8 0.238811 1 C py 16 0.172148 2 N px 12 0.166018 2 N px Vector 7 Occ=2.000000D+00 E=-3.113344D-01 MO Center= 6.3D-01, -2.4D-01, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.706116 1 C s 16 -0.292305 2 N px 3 0.269621 1 C px 12 -0.268769 2 N px 5 0.265030 1 C pz 9 0.157049 1 C pz Vector 8 Occ=0.000000D+00 E=-6.744570D-02 MO Center= 4.0D-01, -1.5D-01, -3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.575918 3 H s 9 0.503533 1 C pz 15 -0.405073 2 N s 5 0.370732 1 C pz 7 -0.238880 1 C px 3 -0.237585 1 C px 19 0.219332 3 H s 16 0.185659 2 N px Vector 9 Occ=0.000000D+00 E= 8.831392D-03 MO Center= 3.8D-01, -1.4D-01, -3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.590807 1 C py 17 -0.501881 2 N py 4 0.410903 1 C py 13 -0.328762 2 N py 7 0.260568 1 C px 16 -0.221353 2 N px 3 0.181225 1 C px Vector 10 Occ=0.000000D+00 E= 6.781814D-02 MO Center= 1.1D-01, -4.1D-02, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.071857 3 H s 15 -0.698163 2 N s 18 0.688004 2 N pz 9 -0.371386 1 C pz 14 0.366169 2 N pz 16 -0.260943 2 N px 5 -0.171896 1 C pz Vector 11 Occ=0.000000D+00 E= 3.870517D-01 MO Center= 6.5D-01, -2.6D-01, 1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.017116 2 N s 6 1.947350 1 C s 7 -1.590605 1 C px 16 -0.897138 2 N px 9 -0.886178 1 C pz 18 -0.732221 2 N pz 8 0.685148 1 C py 17 0.382148 2 N py 20 -0.296669 3 H s 14 -0.215007 2 N pz Vector 12 Occ=0.000000D+00 E= 7.184148D-01 MO Center= 7.4D-01, -2.9D-01, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.978978 1 C py 4 0.954494 1 C py 7 -0.431769 1 C px 3 0.420972 1 C px Vector 13 Occ=0.000000D+00 E= 7.282424D-01 MO Center= 7.3D-01, -2.9D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.006376 1 C pz 5 0.927314 1 C pz 3 -0.453574 1 C px 7 0.404114 1 C px 4 0.217176 1 C py 8 -0.196823 1 C py 20 -0.164856 3 H s Vector 14 Occ=0.000000D+00 E= 7.473382D-01 MO Center= 4.2D-01, -1.6D-01, -3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.775650 1 C px 20 -0.668026 3 H s 19 0.608429 3 H s 7 -0.579521 1 C px 9 -0.461148 1 C pz 5 0.455266 1 C pz 16 0.396695 2 N px 4 -0.333684 1 C py 8 0.247075 1 C py 18 0.200169 2 N pz Vector 15 Occ=0.000000D+00 E= 8.772544D-01 MO Center= 1.4D-01, -5.2D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.037310 3 H s 19 0.989823 3 H s 3 -0.509129 1 C px 12 -0.369700 2 N px 18 -0.353929 2 N pz 6 0.328670 1 C s 5 -0.284620 1 C pz 14 0.228263 2 N pz 4 0.219287 1 C py 7 0.207012 1 C px Vector 16 Occ=0.000000D+00 E= 1.092829D+00 MO Center= -2.9D-01, 1.5D-01, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.067108 2 N py 13 -0.952471 2 N py 16 0.470630 2 N px 12 -0.420073 2 N px 8 -0.414631 1 C py 7 -0.182869 1 C px Vector 17 Occ=0.000000D+00 E= 1.099556D+00 MO Center= 5.2D-01, -2.0D-01, 5.2D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.469761 1 C s 6 -1.336102 1 C s 18 -0.457815 2 N pz 14 0.333732 2 N pz 19 -0.259642 3 H s 20 0.217955 3 H s 15 0.215197 2 N s 9 0.189346 1 C pz center of mass -------------- x = 0.30415256 y = -0.08739031 z = -0.40706986 moments of inertia (a.u.) ------------------ 19.324148395340 9.734086692359 -14.549795504466 9.734086692359 37.824605521109 6.137257658963 -14.549795504466 6.137257658963 26.859944542516 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.008814 -2.049506 -2.049506 4.107827 1 0 1 0 -0.019858 0.580322 0.580322 -1.180503 1 0 0 1 -0.864013 3.048889 3.048889 -6.961792 2 2 0 0 -10.244772 -11.416894 -11.416894 12.589015 2 1 1 0 0.587365 2.906574 2.906574 -5.225783 2 1 0 1 -1.008131 -3.306178 -3.306178 5.604224 2 0 2 0 -9.123626 -5.658260 -5.658260 2.192894 2 0 1 1 0.451525 1.519931 1.519931 -2.588337 2 0 0 2 -5.960412 -10.049102 -10.049102 14.137792 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.322684 -0.523468 0.303921 0.031959 -0.014113 -0.000963 2 N -0.546686 0.279994 -0.833055 -0.062961 0.028722 0.051601 3 H -0.001469 0.000347 -2.953934 0.031002 -0.014609 -0.050638 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.837233 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 399.6 Time prior to 1st pass: 399.6 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300697 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603571 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8485618051 -1.16D+02 7.51D-03 1.45D-02 399.9 d= 0,ls=0.0,diis 2 -92.8520155721 -3.45D-03 9.75D-04 3.06D-04 399.9 d= 0,ls=0.0,diis 3 -92.8520250888 -9.52D-06 7.36D-04 4.83D-04 399.9 d= 0,ls=0.0,diis 4 -92.8520673238 -4.22D-05 2.90D-04 9.34D-05 400.0 d= 0,ls=0.0,diis 5 -92.8520783290 -1.10D-05 3.49D-05 5.90D-07 400.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8520784255 -9.65D-08 8.70D-06 3.56D-08 400.0 d= 0,ls=0.0,diis 7 -92.8520784315 -6.02D-09 1.68D-06 3.70D-10 400.1 Total DFT energy = -92.852078431511 One electron energy = -170.415043001211 Coulomb energy = 66.952736436515 Exchange-Corr. energy = -12.493301213377 Nuclear repulsion energy = 23.103529346562 Numeric. integr. density = 13.999999511195 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429913D+01 MO Center= -2.3D-01, 1.2D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.019719D+01 MO Center= 6.5D-01, -2.5D-01, 2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984589 1 C s Vector 3 Occ=2.000000D+00 E=-9.618177D-01 MO Center= 9.6D-02, -1.9D-02, -3.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600617 2 N s 10 -0.202448 2 N s 11 0.192466 2 N s 2 0.152498 1 C s Vector 4 Occ=2.000000D+00 E=-5.860038D-01 MO Center= -8.7D-02, 5.5D-02, -7.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.353993 2 N pz 6 0.289125 1 C s 15 -0.270238 2 N s 18 0.262466 2 N pz 19 -0.244142 3 H s 20 -0.190088 3 H s 2 0.150602 1 C s Vector 5 Occ=2.000000D+00 E=-3.918950D-01 MO Center= 2.1D-02, 1.6D-02, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.446739 2 N s 6 -0.333108 1 C s 12 -0.283054 2 N px 16 -0.282282 2 N px 14 0.165526 2 N pz 3 -0.162337 1 C px 18 0.160058 2 N pz Vector 6 Occ=2.000000D+00 E=-3.644738D-01 MO Center= 6.2D-02, -1.6D-03, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.396888 2 N py 13 0.379789 2 N py 4 0.276721 1 C py 8 0.227916 1 C py 16 0.176802 2 N px 12 0.169185 2 N px Vector 7 Occ=2.000000D+00 E=-3.097221D-01 MO Center= 6.3D-01, -2.4D-01, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.739915 1 C s 5 0.309429 1 C pz 16 -0.268518 2 N px 12 -0.240945 2 N px 3 0.218058 1 C px 9 0.172166 1 C pz Vector 8 Occ=0.000000D+00 E=-5.753573D-02 MO Center= 3.6D-01, -1.3D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.538036 3 H s 9 0.451509 1 C pz 15 -0.425408 2 N s 5 0.309733 1 C pz 7 -0.305794 1 C px 3 -0.297029 1 C px 16 0.240697 2 N px 19 0.208276 3 H s 12 0.166709 2 N px Vector 9 Occ=0.000000D+00 E= 1.369158D-02 MO Center= 3.8D-01, -1.4D-01, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.599434 1 C py 17 -0.501632 2 N py 4 0.411932 1 C py 13 -0.321136 2 N py 7 0.267032 1 C px 16 -0.223466 2 N px 3 0.183505 1 C px Vector 10 Occ=0.000000D+00 E= 9.246380D-02 MO Center= 1.3D-01, -5.1D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.214804 3 H s 15 -0.838119 2 N s 18 0.670934 2 N pz 9 -0.367753 1 C pz 14 0.332043 2 N pz 16 -0.291113 2 N px 5 -0.166657 1 C pz Vector 11 Occ=0.000000D+00 E= 3.970966D-01 MO Center= 6.3D-01, -2.4D-01, 3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.022928 2 N s 6 1.999850 1 C s 7 -1.479474 1 C px 9 -1.172694 1 C pz 18 -0.909463 2 N pz 16 -0.794992 2 N px 8 0.635945 1 C py 20 -0.369269 3 H s 17 0.336218 2 N py 14 -0.235333 2 N pz Vector 12 Occ=0.000000D+00 E= 7.238857D-01 MO Center= 6.9D-01, -2.7D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.976317 1 C py 4 0.953298 1 C py 7 -0.434928 1 C px 3 0.424674 1 C px Vector 13 Occ=0.000000D+00 E= 7.274758D-01 MO Center= 6.8D-01, -2.7D-01, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.905671 1 C pz 5 0.889701 1 C pz 7 0.511119 1 C px 3 -0.506687 1 C px 8 -0.245555 1 C py 4 0.243266 1 C py 18 0.150847 2 N pz Vector 14 Occ=0.000000D+00 E= 7.849089D-01 MO Center= 4.9D-01, -1.8D-01, 8.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.839388 1 C px 5 0.604622 1 C pz 7 -0.507479 1 C px 16 0.474976 2 N px 6 -0.449220 1 C s 18 0.407562 2 N pz 9 -0.390452 1 C pz 4 -0.362005 1 C py 19 0.346877 3 H s 20 -0.256517 3 H s Vector 15 Occ=0.000000D+00 E= 8.680961D-01 MO Center= 3.3D-02, -9.5D-03, -1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.130656 3 H s 20 -1.090168 3 H s 12 -0.338396 2 N px 3 -0.303686 1 C px 2 0.232557 1 C s 14 0.225833 2 N pz 18 -0.208566 2 N pz 9 -0.192397 1 C pz 13 0.155200 2 N py 5 -0.151582 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091990D+00 MO Center= -2.3D-01, 1.2D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.066873 2 N py 13 -0.951967 2 N py 16 0.475257 2 N px 12 -0.424071 2 N px 8 -0.417494 1 C py 7 -0.185982 1 C px Vector 17 Occ=0.000000D+00 E= 1.109452D+00 MO Center= 5.9D-02, 1.8D-03, -1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.184972 1 C s 16 -0.865994 2 N px 12 0.603427 2 N px 6 -0.533967 1 C s 18 -0.390761 2 N pz 17 0.378066 2 N py 13 -0.264816 2 N py 9 -0.249018 1 C pz 14 0.202307 2 N pz center of mass -------------- x = 0.31846067 y = -0.09084509 z = -0.35714090 moments of inertia (a.u.) ------------------ 23.701228132222 7.738168810298 -16.354338775272 7.738168810298 38.484258341600 6.883420677640 -16.354338775272 6.883420677640 21.405905819102 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.003018 -2.151943 -2.151943 4.300869 1 0 1 0 -0.017356 0.604830 0.604830 -1.227017 1 0 0 1 -0.948147 2.669622 2.669622 -6.287392 2 2 0 0 -9.838616 -10.127620 -10.127620 10.416624 2 1 1 0 0.446245 2.352946 2.352946 -4.259647 2 1 0 1 -1.110438 -3.876592 -3.876592 6.642746 2 0 2 0 -8.977434 -5.372263 -5.372263 1.767092 2 0 1 1 0.491742 1.747839 1.747839 -3.003935 2 0 0 2 -6.143739 -11.194472 -11.194472 16.245204 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.229308 -0.479370 0.516938 0.031612 -0.013977 0.005324 2 N -0.439064 0.235529 -0.919285 -0.058291 0.026663 0.035282 3 H -0.001530 0.000501 -2.954025 0.026680 -0.012686 -0.040606 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.852078 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 400.3 Time prior to 1st pass: 400.3 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300676 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603469 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8604520167 -1.16D+02 6.29D-03 1.07D-02 400.3 d= 0,ls=0.0,diis 2 -92.8629073287 -2.46D-03 8.26D-04 2.17D-04 400.4 d= 0,ls=0.0,diis 3 -92.8629152045 -7.88D-06 6.15D-04 3.25D-04 400.4 d= 0,ls=0.0,diis 4 -92.8629429399 -2.77D-05 2.50D-04 6.83D-05 400.5 d= 0,ls=0.0,diis 5 -92.8629509645 -8.02D-06 2.84D-05 4.04D-07 400.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8629510291 -6.46D-08 7.07D-06 2.39D-08 400.5 d= 0,ls=0.0,diis 7 -92.8629510331 -4.03D-09 1.18D-06 1.87D-10 400.6 Total DFT energy = -92.862951033149 One electron energy = -170.871702162137 Coulomb energy = 67.195238740799 Exchange-Corr. energy = -12.511708629967 Nuclear repulsion energy = 23.325221018156 Numeric. integr. density = 13.999998938300 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429609D+01 MO Center= -1.9D-01, 1.0D-01, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.019026D+01 MO Center= 5.6D-01, -2.2D-01, 3.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984566 1 C s Vector 3 Occ=2.000000D+00 E=-9.571024D-01 MO Center= 9.1D-02, -1.8D-02, -3.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604869 2 N s 10 -0.205385 2 N s 11 0.197120 2 N s 2 0.153202 1 C s Vector 4 Occ=2.000000D+00 E=-6.095978D-01 MO Center= -7.8D-02, 4.9D-02, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.366775 2 N pz 18 0.266721 2 N pz 15 -0.259563 2 N s 6 0.256209 1 C s 19 -0.251222 3 H s 20 -0.171027 3 H s Vector 5 Occ=2.000000D+00 E=-3.834839D-01 MO Center= 7.4D-03, 2.0D-02, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.377610 2 N s 16 -0.323857 2 N px 12 -0.315645 2 N px 6 -0.280773 1 C s 3 -0.187377 1 C px 7 -0.155910 1 C px Vector 6 Occ=2.000000D+00 E=-3.651073D-01 MO Center= 5.0D-02, 1.6D-03, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.402370 2 N py 13 0.383414 2 N py 4 0.271959 1 C py 8 0.217261 1 C py 16 0.180651 2 N px 12 0.172141 2 N px Vector 7 Occ=2.000000D+00 E=-3.079717D-01 MO Center= 5.8D-01, -2.2D-01, 5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.772073 1 C s 5 0.337239 1 C pz 16 -0.233542 2 N px 12 -0.206290 2 N px 15 -0.196343 2 N s 9 0.178199 1 C pz 3 0.166123 1 C px Vector 8 Occ=0.000000D+00 E=-4.331151D-02 MO Center= 2.8D-01, -1.0D-01, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.537140 3 H s 15 -0.442071 2 N s 9 0.389204 1 C pz 7 -0.365967 1 C px 3 -0.341315 1 C px 16 0.288554 2 N px 5 0.235079 1 C pz 19 0.199106 3 H s 12 0.192371 2 N px 8 0.171371 1 C py Vector 9 Occ=0.000000D+00 E= 1.939046D-02 MO Center= 3.4D-01, -1.2D-01, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609039 1 C py 17 -0.502506 2 N py 4 0.412531 1 C py 13 -0.314573 2 N py 7 0.273439 1 C px 16 -0.225612 2 N px 3 0.185214 1 C px Vector 10 Occ=0.000000D+00 E= 1.054669D-01 MO Center= 1.3D-01, -5.1D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.293175 3 H s 15 -0.918850 2 N s 18 0.644614 2 N pz 9 -0.350623 1 C pz 16 -0.310456 2 N px 14 0.302407 2 N pz 5 -0.173364 1 C pz 7 0.169160 1 C px 17 0.151083 2 N py Vector 11 Occ=0.000000D+00 E= 4.058935D-01 MO Center= 5.7D-01, -2.2D-01, 4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.065003 1 C s 15 -2.051337 2 N s 9 -1.460012 1 C pz 7 -1.317329 1 C px 18 -1.058467 2 N pz 16 -0.672890 2 N px 8 0.564947 1 C py 20 -0.431484 3 H s 17 0.282901 2 N py 14 -0.239223 2 N pz Vector 12 Occ=0.000000D+00 E= 7.256635D-01 MO Center= 5.8D-01, -2.2D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.854669 1 C pz 9 -0.772719 1 C pz 7 0.589201 1 C px 3 -0.539767 1 C px 8 -0.278538 1 C py 4 0.257831 1 C py 19 -0.220202 3 H s 18 0.201000 2 N pz Vector 13 Occ=0.000000D+00 E= 7.288879D-01 MO Center= 5.9D-01, -2.3D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.973507 1 C py 4 0.952383 1 C py 7 -0.437064 1 C px 3 0.427580 1 C px Vector 14 Occ=0.000000D+00 E= 7.992333D-01 MO Center= 4.7D-01, -1.8D-01, 2.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.836881 1 C px 5 0.615602 1 C pz 6 -0.570786 1 C s 18 0.507334 2 N pz 7 -0.494331 1 C px 20 0.490445 3 H s 16 0.464604 2 N px 19 -0.375550 3 H s 4 -0.364562 1 C py 15 0.255295 2 N s Vector 15 Occ=0.000000D+00 E= 8.727721D-01 MO Center= 2.6D-02, -1.5D-03, -9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.103499 3 H s 20 -0.896918 3 H s 6 -0.407680 1 C s 9 -0.373529 1 C pz 2 0.328280 1 C s 5 0.324508 1 C pz 14 0.282405 2 N pz 12 -0.274180 2 N px 16 0.242473 2 N px 3 0.187767 1 C px Vector 16 Occ=0.000000D+00 E= 1.091173D+00 MO Center= -1.9D-01, 1.0D-01, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.068516 2 N py 13 -0.951388 2 N py 16 0.479724 2 N px 12 -0.427139 2 N px 8 -0.422907 1 C py 7 -0.189871 1 C px Vector 17 Occ=0.000000D+00 E= 1.103074D+00 MO Center= -2.2D-01, 1.2D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.088665 2 N px 12 -0.845471 2 N px 2 -0.689448 1 C s 17 -0.484454 2 N py 9 0.447184 1 C pz 13 0.377455 2 N py 15 0.237476 2 N s 18 0.237890 2 N pz 19 -0.165253 3 H s 20 0.163635 3 H s center of mass -------------- x = 0.28363840 y = -0.07929395 z = -0.29005736 moments of inertia (a.u.) ------------------ 28.432768296511 5.577076123030 -16.353746425376 5.577076123030 39.136402705915 6.869569359654 -16.353746425376 6.869569359654 15.462198693307 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.005622 -1.918032 -1.918032 3.830441 1 0 1 0 -0.016067 0.527466 0.527466 -1.071000 1 0 0 1 -1.024357 2.178513 2.178513 -5.381384 2 2 0 0 -9.441102 -8.534443 -8.534443 7.627784 2 1 1 0 0.306036 1.699107 1.699107 -3.092178 2 1 0 1 -1.086030 -4.076772 -4.076772 7.067514 2 0 2 0 -8.844520 -5.059509 -5.059509 1.274497 2 0 1 1 0.475445 1.799957 1.799957 -3.124470 2 0 0 2 -6.374704 -12.432812 -12.432812 18.490921 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.058428 -0.408688 0.727389 0.026190 -0.011583 0.009657 2 N -0.359795 0.197246 -0.970223 -0.047470 0.021717 0.022306 3 H -0.001562 0.000410 -2.954153 0.021280 -0.010134 -0.031962 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.862951 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 400.7 Time prior to 1st pass: 400.7 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300657 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603358 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8693090710 -1.16D+02 4.97D-03 7.03D-03 400.9 d= 0,ls=0.0,diis 2 -92.8708573177 -1.55D-03 6.70D-04 1.37D-04 400.9 d= 0,ls=0.0,diis 3 -92.8708619240 -4.61D-06 4.89D-04 2.03D-04 401.0 d= 0,ls=0.0,diis 4 -92.8708793919 -1.75D-05 1.98D-04 4.17D-05 401.0 d= 0,ls=0.0,diis 5 -92.8708842700 -4.88D-06 2.07D-05 2.12D-07 401.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8708843037 -3.36D-08 5.27D-06 1.38D-08 401.1 d= 0,ls=0.0,diis 7 -92.8708843059 -2.29D-09 7.92D-07 8.80D-11 401.1 Total DFT energy = -92.870884305949 One electron energy = -171.247153559568 Coulomb energy = 67.393667275326 Exchange-Corr. energy = -12.525637144111 Nuclear repulsion energy = 23.508239122404 Numeric. integr. density = 13.999999609721 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429442D+01 MO Center= -1.5D-01, 8.5D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018411D+01 MO Center= 4.5D-01, -1.7D-01, 4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984565 1 C s Vector 3 Occ=2.000000D+00 E=-9.528782D-01 MO Center= 7.6D-02, -1.4D-02, -2.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607151 2 N s 10 -0.207778 2 N s 11 0.201362 2 N s 5 -0.163664 1 C pz 2 0.154250 1 C s Vector 4 Occ=2.000000D+00 E=-6.283801D-01 MO Center= -6.8D-02, 4.3D-02, -8.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.375671 2 N pz 18 0.272540 2 N pz 19 -0.255253 3 H s 15 -0.252982 2 N s 6 0.227050 1 C s 20 -0.156285 3 H s Vector 5 Occ=2.000000D+00 E=-3.771913D-01 MO Center= -5.1D-03, 2.4D-02, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.358591 2 N px 12 0.344213 2 N px 15 -0.301928 2 N s 6 0.223268 1 C s 3 0.211743 1 C px 7 0.170463 1 C px 17 -0.164393 2 N py 13 -0.157893 2 N py Vector 6 Occ=2.000000D+00 E=-3.660190D-01 MO Center= 3.5D-02, 5.8D-03, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.406607 2 N py 13 0.386479 2 N py 4 0.267820 1 C py 8 0.207824 1 C py 16 0.184302 2 N px 12 0.175179 2 N px Vector 7 Occ=2.000000D+00 E=-3.062344D-01 MO Center= 4.8D-01, -1.8D-01, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.798877 1 C s 5 0.351063 1 C pz 15 -0.250736 2 N s 16 -0.189703 2 N px 9 0.179213 1 C pz 12 -0.166085 2 N px 1 -0.153042 1 C s Vector 8 Occ=0.000000D+00 E=-2.583678D-02 MO Center= 2.1D-01, -7.2D-02, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.551268 3 H s 15 -0.451587 2 N s 7 -0.420542 1 C px 3 -0.369097 1 C px 16 0.332729 2 N px 9 0.321233 1 C pz 12 0.214121 2 N px 8 0.195766 1 C py 19 0.187234 3 H s 4 0.169808 1 C py Vector 9 Occ=0.000000D+00 E= 2.468955D-02 MO Center= 2.8D-01, -1.0D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.617315 1 C py 17 -0.503261 2 N py 4 0.412667 1 C py 13 -0.308957 2 N py 7 0.279809 1 C px 16 -0.228113 2 N px 3 0.187049 1 C px Vector 10 Occ=0.000000D+00 E= 1.090299D-01 MO Center= 1.0D-01, -4.3D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.329894 3 H s 15 -0.956501 2 N s 18 0.618633 2 N pz 16 -0.314619 2 N px 9 -0.303534 1 C pz 14 0.276294 2 N pz 7 0.234965 1 C px 5 -0.181509 1 C pz 12 -0.155951 2 N px 17 0.152520 2 N py Vector 11 Occ=0.000000D+00 E= 4.115456D-01 MO Center= 4.7D-01, -1.8D-01, 5.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.126150 1 C s 15 -2.087743 2 N s 9 -1.718660 1 C pz 18 -1.178661 2 N pz 7 -1.095437 1 C px 16 -0.536796 2 N px 20 -0.473835 3 H s 8 0.468986 1 C py 14 -0.232066 2 N pz 17 0.224426 2 N py Vector 12 Occ=0.000000D+00 E= 7.192777D-01 MO Center= 4.4D-01, -1.7D-01, 1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.853768 1 C pz 9 -0.601591 1 C pz 7 0.553484 1 C px 3 -0.467605 1 C px 19 -0.443809 3 H s 20 0.368219 3 H s 18 0.302744 2 N pz 8 -0.260511 1 C py 4 0.225626 1 C py 6 -0.169529 1 C s Vector 13 Occ=0.000000D+00 E= 7.331993D-01 MO Center= 4.7D-01, -1.8D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.970222 1 C py 4 0.951070 1 C py 7 -0.439766 1 C px 3 0.431086 1 C px Vector 14 Occ=0.000000D+00 E= 7.720778D-01 MO Center= 3.4D-01, -1.3D-01, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.804422 1 C px 20 0.712628 3 H s 19 -0.625560 3 H s 7 -0.621416 1 C px 6 -0.398934 1 C s 18 0.390451 2 N pz 5 0.362351 1 C pz 4 -0.358810 1 C py 16 0.333102 2 N px 8 0.284139 1 C py Vector 15 Occ=0.000000D+00 E= 9.128058D-01 MO Center= 1.7D-01, -5.5D-02, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.862346 1 C s 19 -0.859325 3 H s 5 -0.609851 1 C pz 20 0.553876 3 H s 2 -0.472828 1 C s 18 -0.407994 2 N pz 16 -0.375099 2 N px 3 -0.346406 1 C px 9 0.329335 1 C pz 14 -0.305491 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090339D+00 MO Center= -1.5D-01, 8.5D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.069940 2 N py 13 -0.950245 2 N py 16 0.484964 2 N px 12 -0.430711 2 N px 8 -0.428425 1 C py 7 -0.194190 1 C px Vector 17 Occ=0.000000D+00 E= 1.097387D+00 MO Center= -2.0D-01, 1.1D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.066482 2 N px 12 -0.880724 2 N px 2 -0.570524 1 C s 17 -0.480931 2 N py 9 0.425983 1 C pz 13 0.397905 2 N py 15 0.193900 2 N s 5 -0.184475 1 C pz 7 -0.170819 1 C px 18 0.153859 2 N pz center of mass -------------- x = 0.22877657 y = -0.06018023 z = -0.22125711 moments of inertia (a.u.) ------------------ 32.945379817457 3.550517149136 -14.656007298802 3.550517149136 39.785703508943 6.139388446821 -14.656007298802 6.139388446821 9.862237434031 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.003741 -1.546542 -1.546542 3.089343 1 0 1 0 -0.015757 0.398506 0.398506 -0.812769 1 0 0 1 -1.088957 1.681597 1.681597 -4.452152 2 2 0 0 -9.099241 -6.990808 -6.990808 4.882375 2 1 1 0 0.184745 1.072937 1.072937 -1.961129 2 1 0 1 -0.947114 -3.796746 -3.796746 6.646379 2 0 2 0 -8.735675 -4.770013 -4.770013 0.804351 2 0 1 1 0.411054 1.650688 1.650688 -2.890322 2 0 0 2 -6.597909 -13.652022 -13.652022 20.706136 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.847856 -0.322595 0.914122 0.019525 -0.008660 0.011877 2 N -0.285161 0.160332 -0.997536 -0.035491 0.016314 0.014143 3 H -0.001663 0.000479 -2.954130 0.015966 -0.007654 -0.026021 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.870884 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 401.4 Time prior to 1st pass: 401.4 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300634 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603226 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8763921306 -1.17D+02 3.57D-03 3.80D-03 401.5 d= 0,ls=0.0,diis 2 -92.8771960071 -8.04D-04 4.70D-04 6.70D-05 401.5 d= 0,ls=0.0,diis 3 -92.8772004825 -4.48D-06 3.28D-04 7.88D-05 401.5 d= 0,ls=0.0,diis 4 -92.8772067292 -6.25D-06 1.41D-04 2.23D-05 401.6 d= 0,ls=0.0,diis 5 -92.8772092890 -2.56D-06 1.26D-05 7.47D-08 401.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8772093011 -1.21D-08 3.22D-06 5.75D-09 401.6 d= 0,ls=0.0,diis 7 -92.8772093020 -8.92D-10 4.92D-07 3.62D-11 401.7 Total DFT energy = -92.877209301993 One electron energy = -171.607275792154 Coulomb energy = 67.581437616928 Exchange-Corr. energy = -12.538845138096 Nuclear repulsion energy = 23.687474011328 Numeric. integr. density = 14.000000530851 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429327D+01 MO Center= -8.7D-02, 5.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984597 2 N s Vector 2 Occ=2.000000D+00 E=-1.017881D+01 MO Center= 3.5D-01, -1.3D-01, 5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984589 1 C s Vector 3 Occ=2.000000D+00 E=-9.496199D-01 MO Center= 7.7D-02, -1.6D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609313 2 N s 10 -0.209906 2 N s 11 0.205122 2 N s 5 -0.177552 1 C pz 2 0.155031 1 C s Vector 4 Occ=2.000000D+00 E=-6.453024D-01 MO Center= -3.8D-02, 2.9D-02, -8.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.381665 2 N pz 18 0.278913 2 N pz 19 -0.258188 3 H s 15 -0.246470 2 N s 6 0.200415 1 C s Vector 5 Occ=2.000000D+00 E=-3.724793D-01 MO Center= 1.2D-02, 1.5D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.385627 2 N px 12 0.367025 2 N px 3 0.234034 1 C px 15 -0.210940 2 N s 7 0.180506 1 C px 17 -0.179319 2 N py 13 -0.170721 2 N py 6 0.154641 1 C s Vector 6 Occ=2.000000D+00 E=-3.672593D-01 MO Center= 4.3D-02, 5.8D-04, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.409498 2 N py 13 0.388543 2 N py 4 0.263807 1 C py 8 0.199058 1 C py 16 0.188959 2 N px 12 0.179289 2 N px Vector 7 Occ=2.000000D+00 E=-3.045882D-01 MO Center= 3.9D-01, -1.4D-01, 8.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.821753 1 C s 5 0.353786 1 C pz 15 -0.297699 2 N s 9 0.177007 1 C pz 1 -0.161046 1 C s Vector 8 Occ=0.000000D+00 E=-3.203626D-03 MO Center= 1.6D-01, -5.1D-02, -8.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.550716 3 H s 7 -0.478125 1 C px 15 -0.438422 2 N s 16 0.386913 2 N px 3 -0.383033 1 C px 9 0.251119 1 C pz 12 0.239044 2 N px 8 0.224464 1 C py 4 0.178040 1 C py 17 -0.175880 2 N py Vector 9 Occ=0.000000D+00 E= 2.947157D-02 MO Center= 2.3D-01, -8.0D-02, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623727 1 C py 17 -0.503324 2 N py 4 0.411995 1 C py 13 -0.303579 2 N py 7 0.287812 1 C px 16 -0.232254 2 N px 3 0.190111 1 C px Vector 10 Occ=0.000000D+00 E= 1.050672D-01 MO Center= 7.6D-02, -3.1D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.358571 3 H s 15 -0.980953 2 N s 18 0.607496 2 N pz 16 -0.282645 2 N px 7 0.272936 1 C px 14 0.253211 2 N pz 9 -0.219232 1 C pz 5 -0.185439 1 C pz Vector 11 Occ=0.000000D+00 E= 4.146047D-01 MO Center= 3.8D-01, -1.4D-01, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.186968 1 C s 15 -2.127992 2 N s 9 -1.933745 1 C pz 18 -1.275785 2 N pz 7 -0.822630 1 C px 20 -0.507329 3 H s 16 -0.396488 2 N px 8 0.350037 1 C py 14 -0.217680 2 N pz 17 0.163456 2 N py Vector 12 Occ=0.000000D+00 E= 6.990789D-01 MO Center= 2.8D-01, -1.1D-01, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.833661 1 C pz 19 -0.755195 3 H s 20 0.756413 3 H s 18 0.421556 2 N pz 9 -0.384058 1 C pz 2 -0.273671 1 C s 7 0.266852 1 C px 6 -0.258685 1 C s 15 0.191504 2 N s 3 -0.182474 1 C px Vector 13 Occ=0.000000D+00 E= 7.368404D-01 MO Center= 3.7D-01, -1.4D-01, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.965388 1 C py 4 0.948238 1 C py 7 -0.445465 1 C px 3 0.437551 1 C px Vector 14 Occ=0.000000D+00 E= 7.487926D-01 MO Center= 3.1D-01, -1.2D-01, 3.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.905645 1 C px 7 -0.853372 1 C px 20 0.473257 3 H s 4 -0.417685 1 C py 8 0.398170 1 C py 19 -0.396554 3 H s 9 0.287455 1 C pz 6 -0.193349 1 C s 18 0.186598 2 N pz 16 0.184453 2 N px Vector 15 Occ=0.000000D+00 E= 9.552792D-01 MO Center= 2.4D-01, -8.3D-02, 2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.162427 1 C s 5 -0.715916 1 C pz 2 -0.697088 1 C s 19 -0.690619 3 H s 18 -0.475321 2 N pz 16 -0.351038 2 N px 15 -0.346674 2 N s 20 0.344592 3 H s 14 -0.296578 2 N pz 3 -0.292622 1 C px Vector 16 Occ=0.000000D+00 E= 1.089472D+00 MO Center= -8.7D-02, 5.6D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.069705 2 N py 13 -0.947538 2 N py 16 0.493599 2 N px 12 -0.437227 2 N px 8 -0.433364 1 C py 7 -0.199969 1 C px Vector 17 Occ=0.000000D+00 E= 1.093006D+00 MO Center= -1.5D-01, 8.6D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.053546 2 N px 12 -0.906183 2 N px 17 -0.485221 2 N py 2 -0.447028 1 C s 13 0.417661 2 N py 9 0.341191 1 C pz 7 -0.295107 1 C px 5 -0.176794 1 C pz center of mass -------------- x = 0.20671310 y = -0.05320805 z = -0.16936004 moments of inertia (a.u.) ------------------ 36.627344165994 1.866015400185 -11.631631527410 1.866015400185 40.269138715972 4.819497650979 -11.631631527410 4.819497650979 5.216572671033 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020956 -1.406025 -1.406025 2.791094 1 0 1 0 -0.007765 0.355383 0.355383 -0.718531 1 0 0 1 -1.140647 1.305298 1.305298 -3.751243 2 2 0 0 -8.836424 -5.814034 -5.814034 2.791643 2 1 1 0 0.093954 0.587739 0.587739 -1.081525 2 1 0 1 -0.718409 -3.031926 -3.031926 5.345443 2 0 2 0 -8.645966 -4.538939 -4.538939 0.431913 2 0 1 1 0.308663 1.298612 1.298612 -2.288561 2 0 0 2 -6.760324 -14.697734 -14.697734 22.635144 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.658330 -0.242904 1.053933 0.012468 -0.005579 0.011395 2 N -0.165292 0.105490 -1.017240 -0.022530 0.010507 0.007291 3 H -0.001840 0.000463 -2.954158 0.010061 -0.004928 -0.018686 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.877209 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 401.9 Time prior to 1st pass: 401.9 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300615 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603145 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8814047057 -1.17D+02 2.12D-03 1.42D-03 402.1 d= 0,ls=0.0,diis 2 -92.8816912304 -2.87D-04 2.41D-04 1.97D-05 402.1 d= 0,ls=0.0,diis 3 -92.8816948861 -3.66D-06 1.24D-04 4.00D-06 402.1 d= 0,ls=0.0,diis 4 -92.8816949176 -3.15D-08 6.15D-05 5.34D-06 402.2 d= 0,ls=0.0,diis 5 -92.8816954884 -5.71D-07 6.79D-06 2.54D-08 402.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816954923 -3.89D-09 1.27D-06 9.66D-10 402.3 d= 0,ls=0.0,diis 7 -92.8816954924 -1.36D-10 2.85D-07 1.39D-11 402.3 Total DFT energy = -92.881695492405 One electron energy = -172.123694810205 Coulomb energy = 67.845730605012 Exchange-Corr. energy = -12.557495304486 Nuclear repulsion energy = 23.953764017274 Numeric. integr. density = 14.000001134484 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429168D+01 MO Center= 1.8D-02, 9.1D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017323D+01 MO Center= 2.8D-01, -9.8D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.501184D-01 MO Center= 1.1D-01, -3.0D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611809 2 N s 10 -0.211789 2 N s 11 0.208003 2 N s 5 -0.187863 1 C pz 2 0.155754 1 C s Vector 4 Occ=2.000000D+00 E=-6.605853D-01 MO Center= 2.1D-02, 2.2D-03, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386334 2 N pz 18 0.283410 2 N pz 19 -0.261387 3 H s 15 -0.240436 2 N s 6 0.177182 1 C s Vector 5 Occ=2.000000D+00 E=-3.710736D-01 MO Center= 7.7D-02, -1.4D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.399511 2 N px 12 0.379389 2 N px 3 0.249416 1 C px 17 -0.198420 2 N py 13 -0.188444 2 N py 7 0.183729 1 C px Vector 6 Occ=2.000000D+00 E=-3.700948D-01 MO Center= 9.3D-02, -2.2D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.406970 2 N py 13 0.386386 2 N py 4 0.258551 1 C py 16 0.200914 2 N px 12 0.190752 2 N px 8 0.189149 1 C py Vector 7 Occ=2.000000D+00 E=-3.022127D-01 MO Center= 3.2D-01, -1.1D-01, 8.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840478 1 C s 5 0.351599 1 C pz 15 -0.332195 2 N s 9 0.173620 1 C pz 1 -0.166935 1 C s Vector 8 Occ=0.000000D+00 E= 2.559154D-02 MO Center= 1.6D-01, -5.2D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.560327 1 C px 16 -0.465315 2 N px 20 -0.422766 3 H s 3 0.391731 1 C px 15 0.321018 2 N s 8 -0.279682 1 C py 12 -0.274114 2 N px 17 0.227429 2 N py 4 -0.194109 1 C py 9 -0.171308 1 C pz Vector 9 Occ=0.000000D+00 E= 3.515392D-02 MO Center= 2.1D-01, -7.1D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625353 1 C py 17 -0.501221 2 N py 4 0.406707 1 C py 7 0.308724 1 C px 13 -0.296446 2 N py 16 -0.247443 2 N px 3 0.200783 1 C px Vector 10 Occ=0.000000D+00 E= 9.485056D-02 MO Center= 3.2D-02, -1.5D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.433001 3 H s 15 -1.029344 2 N s 18 0.632824 2 N pz 14 0.237791 2 N pz 7 0.215275 1 C px 5 -0.179875 1 C pz 16 -0.157695 2 N px 19 0.154389 3 H s Vector 11 Occ=0.000000D+00 E= 4.165858D-01 MO Center= 3.0D-01, -1.1D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.262399 1 C s 15 -2.189555 2 N s 9 -2.106315 1 C pz 18 -1.346588 2 N pz 20 -0.521243 3 H s 7 -0.499454 1 C px 16 -0.253596 2 N px 8 0.208952 1 C py 14 -0.198358 2 N pz Vector 12 Occ=0.000000D+00 E= 6.722870D-01 MO Center= 1.6D-01, -6.4D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.929962 3 H s 19 0.876714 3 H s 5 -0.749672 1 C pz 18 -0.457237 2 N pz 2 0.315637 1 C s 6 0.273750 1 C s 9 0.239086 1 C pz 15 -0.230846 2 N s Vector 13 Occ=0.000000D+00 E= 7.393777D-01 MO Center= 2.9D-01, -1.0D-01, 6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.950785 1 C py 4 0.936184 1 C py 7 -0.469382 1 C px 3 0.462174 1 C px Vector 14 Occ=0.000000D+00 E= 7.411631D-01 MO Center= 2.7D-01, -9.6D-02, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.923644 1 C px 7 -0.923459 1 C px 4 -0.458162 1 C py 8 0.459914 1 C py 9 0.225251 1 C pz 20 0.171173 3 H s Vector 15 Occ=0.000000D+00 E= 9.854188D-01 MO Center= 2.7D-01, -9.7D-02, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393556 1 C s 2 -0.915023 1 C s 5 -0.758511 1 C pz 19 -0.558254 3 H s 18 -0.533263 2 N pz 15 -0.361331 2 N s 14 -0.239089 2 N pz 16 -0.220972 2 N px 9 0.212299 1 C pz 3 -0.182767 1 C px Vector 16 Occ=0.000000D+00 E= 1.089060D+00 MO Center= 1.8D-02, 8.8D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.060942 2 N py 13 -0.935744 2 N py 16 0.523761 2 N px 12 -0.461954 2 N px 8 -0.437473 1 C py 7 -0.215970 1 C px Vector 17 Occ=0.000000D+00 E= 1.089841D+00 MO Center= -2.7D-02, 3.2D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.051318 2 N px 12 -0.922833 2 N px 17 -0.520068 2 N py 13 0.456529 2 N py 7 -0.397435 1 C px 2 -0.235346 1 C s 8 0.199673 1 C py 9 0.194252 1 C pz center of mass -------------- x = 0.24918164 y = -0.07333782 z = -0.15513406 moments of inertia (a.u.) ------------------ 38.830241757494 0.658612595750 -7.578094131623 0.658612595750 40.167855948743 3.052483955689 -7.578094131623 3.052483955689 1.878867914693 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.077156 -1.720735 -1.720735 3.364313 1 0 1 0 0.017087 0.503632 0.503632 -0.990177 1 0 0 1 -1.175983 1.191600 1.191600 -3.559183 2 2 0 0 -8.654795 -5.148745 -5.148745 1.642694 2 1 1 0 0.039079 0.307596 0.307596 -0.576112 2 1 0 1 -0.431493 -1.850656 -1.850656 3.269818 2 0 2 0 -8.566980 -4.387466 -4.387466 0.207951 2 0 1 1 0.181694 0.777585 0.777585 -1.373475 2 0 0 2 -6.852259 -15.392734 -15.392734 23.933210 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.521991 -0.185235 1.120528 0.003110 -0.001570 -0.001962 2 N 0.033467 0.017230 -1.046852 -0.007016 0.003623 0.008886 3 H -0.001904 0.000624 -2.954388 0.003907 -0.002052 -0.006924 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881695 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 402.5 Time prior to 1st pass: 402.5 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300598 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1603044 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826816140 -1.17D+02 6.55D-04 1.41D-04 402.8 d= 0,ls=0.0,diis 2 -92.8827106643 -2.91D-05 7.54D-05 1.85D-06 402.8 d= 0,ls=0.0,diis 3 -92.8827110210 -3.57D-07 4.30D-05 5.02D-07 402.9 d= 0,ls=0.0,diis 4 -92.8827110232 -2.14D-09 2.10D-05 6.49D-07 402.9 d= 0,ls=0.0,diis 5 -92.8827110934 -7.02D-08 1.73D-06 1.36D-09 403.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827110936 -2.43D-10 2.93D-07 4.72D-11 403.0 d= 0,ls=0.0,diis 7 -92.8827110936 -6.41D-12 8.89D-08 1.50D-12 403.0 Total DFT energy = -92.882711093618 One electron energy = -172.301314499317 Coulomb energy = 67.935294362568 Exchange-Corr. energy = -12.564678528940 Nuclear repulsion energy = 24.047987572071 Numeric. integr. density = 14.000001658999 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429099D+01 MO Center= 6.5D-02, -1.9D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017192D+01 MO Center= 1.4D-01, -4.2D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.507002D-01 MO Center= 8.5D-02, -2.5D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613063 2 N s 10 -0.212458 2 N s 11 0.208843 2 N s 5 -0.192352 1 C pz 2 0.155607 1 C s Vector 4 Occ=2.000000D+00 E=-6.661299D-01 MO Center= 4.5D-02, -1.3D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389684 2 N pz 18 0.284558 2 N pz 19 -0.262906 3 H s 15 -0.237162 2 N s 6 0.171613 1 C s Vector 5 Occ=2.000000D+00 E=-3.710912D-01 MO Center= 8.7D-02, -2.6D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.337435 2 N py 13 0.320385 2 N py 16 0.304547 2 N px 12 0.289159 2 N px 4 0.213539 1 C py 3 0.192725 1 C px 8 0.154839 1 C py Vector 6 Occ=2.000000D+00 E=-3.710912D-01 MO Center= 8.7D-02, -2.6D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.336375 2 N px 12 0.319379 2 N px 17 -0.304722 2 N py 13 -0.289325 2 N py 3 0.212867 1 C px 4 -0.192837 1 C py 7 0.154352 1 C px Vector 7 Occ=2.000000D+00 E=-3.015987D-01 MO Center= 1.6D-01, -4.8D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844723 1 C s 5 0.353502 1 C pz 15 -0.340019 2 N s 9 0.173702 1 C pz 1 -0.168289 1 C s 18 -0.153632 2 N pz 14 -0.150865 2 N pz Vector 8 Occ=0.000000D+00 E= 3.652111D-02 MO Center= 1.2D-01, -3.6D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.517893 1 C py 7 0.471007 1 C px 17 -0.414346 2 N py 16 -0.376843 2 N px 4 0.335426 1 C py 3 0.305061 1 C px 13 -0.243735 2 N py 12 -0.221672 2 N px Vector 9 Occ=0.000000D+00 E= 3.652111D-02 MO Center= 1.2D-01, -3.6D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.516261 1 C px 8 -0.471285 1 C py 16 -0.413042 2 N px 17 0.377058 2 N py 3 0.334369 1 C px 4 -0.305239 1 C py 12 -0.242967 2 N px 13 0.221800 2 N py Vector 10 Occ=0.000000D+00 E= 9.079183D-02 MO Center= -9.7D-03, 2.9D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.511372 3 H s 15 -1.084457 2 N s 18 0.647248 2 N pz 14 0.227580 2 N pz 19 0.181011 3 H s 5 -0.167323 1 C pz 6 -0.152932 1 C s Vector 11 Occ=0.000000D+00 E= 4.168411D-01 MO Center= 1.5D-01, -4.4D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.284609 1 C s 15 -2.204840 2 N s 9 -2.182111 1 C pz 18 -1.380670 2 N pz 20 -0.526392 3 H s 14 -0.194228 2 N pz Vector 12 Occ=0.000000D+00 E= 6.638418D-01 MO Center= 4.7D-02, -1.4D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.949775 3 H s 19 0.892178 3 H s 5 -0.728036 1 C pz 18 -0.461623 2 N pz 2 0.323245 1 C s 6 0.267936 1 C s 15 -0.243050 2 N s 9 0.210895 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398899D-01 MO Center= 1.5D-01, -4.3D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.998029 1 C px 3 0.983397 1 C px 8 0.348513 1 C py 4 -0.343403 1 C py Vector 14 Occ=0.000000D+00 E= 7.398899D-01 MO Center= 1.5D-01, -4.3D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.000465 1 C py 4 0.985796 1 C py 7 -0.349095 1 C px 3 0.343979 1 C px Vector 15 Occ=0.000000D+00 E= 9.924745D-01 MO Center= 1.5D-01, -4.4D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455640 1 C s 2 -0.978627 1 C s 5 -0.776245 1 C pz 18 -0.572830 2 N pz 19 -0.523820 3 H s 15 -0.355984 2 N s 9 0.208113 1 C pz 14 -0.203248 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088895D+00 MO Center= 6.5D-02, -1.9D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116996 2 N px 12 -0.984022 2 N px 7 -0.462888 1 C px 17 -0.386421 2 N py 13 0.340419 2 N py 8 0.160135 1 C py Vector 17 Occ=0.000000D+00 E= 1.088895D+00 MO Center= 6.5D-02, -1.9D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119715 2 N py 13 -0.986418 2 N py 8 -0.464017 1 C py 16 0.387083 2 N px 12 -0.341003 2 N px 7 -0.160406 1 C px center of mass -------------- x = 0.18320047 y = -0.05376213 z = -0.15445912 moments of inertia (a.u.) ------------------ 40.039373512106 0.051287855486 -2.645436460132 0.051287855486 40.199181675715 0.775963579862 -2.645436460132 0.775963579862 0.189895851495 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.078073 -1.275602 -1.275602 2.473130 1 0 1 0 0.022951 0.374341 0.374341 -0.725731 1 0 0 1 -1.181837 1.184103 1.184103 -3.550042 2 2 0 0 -8.556251 -4.548465 -4.548465 0.540680 2 1 1 0 0.006805 0.082731 0.082731 -0.158656 2 1 0 1 -0.122425 -0.532899 -0.532899 0.943373 2 0 2 0 -8.535056 -4.290806 -4.290806 0.046556 2 0 1 1 0.035798 0.156281 0.156281 -0.276764 2 0 0 2 -6.925259 -15.793994 -15.793994 24.662730 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.269358 -0.079027 1.148980 -0.000394 0.000117 -0.005974 2 N 0.122681 -0.036024 -1.069931 0.000317 -0.000095 0.004821 3 H -0.001785 0.000596 -2.954408 0.000077 -0.000021 0.001153 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882711 string: sum0,sum0_old= 0.11622289131315874 0.12417237253915409 1 T 5.0000000000000010E-002 5 @zts 15 0.045862 0.219635 -92.9076015 -92.7920975 -92.8827111 -92.7891095 -92.8514469 string: Path Energy # 15 string: 1 -92.907601522019462 string: 2 -92.904794413643017 string: 3 -92.897105465006206 string: 4 -92.885435130332610 string: 5 -92.870722514514625 string: 6 -92.853129665080559 string: 7 -92.832764948539236 string: 8 -92.812056991980896 string: 9 -92.796168068742617 string: 10 -92.789109453264075 string: 11 -92.792097526140466 string: 12 -92.803376313104906 string: 13 -92.819812322231272 string: 14 -92.837233204397933 string: 15 -92.852078431510904 string: 16 -92.862951033148761 string: 17 -92.870884305948962 string: 18 -92.877209301993446 string: 19 -92.881695492404731 string: 20 -92.882711093617800 string: iteration # 16 string: = 1.9644814866718378E-002 string: = 0.43644234478865646 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 403.2 Time prior to 1st pass: 403.2 #quartets = 3.069D+03 #integrals = 1.070D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300579 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602943 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076041462 -1.17D+02 2.57D-05 2.35D-07 403.5 d= 0,ls=0.0,diis 2 -92.9076041691 -2.28D-08 9.45D-06 3.95D-08 403.5 d= 0,ls=0.0,diis 3 -92.9076041703 -1.28D-09 5.43D-06 3.15D-08 403.5 d= 0,ls=0.0,diis 4 -92.9076041729 -2.55D-09 2.26D-06 8.76D-09 403.6 d= 0,ls=0.0,diis 5 -92.9076041738 -9.25D-10 1.28D-07 4.66D-12 403.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076041738 -4.97D-13 3.00D-08 8.84D-13 403.6 d= 0,ls=0.0,diis 7 -92.9076041738 -3.27D-13 3.11D-09 1.32D-15 403.7 Total DFT energy = -92.907604173823 One electron energy = -172.013909395338 Coulomb energy = 67.814767918253 Exchange-Corr. energy = -12.563818165499 Nuclear repulsion energy = 23.855355468760 Numeric. integr. density = 14.000000179162 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427817D+01 MO Center= -6.9D-08, 2.5D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985339 2 N s Vector 2 Occ=2.000000D+00 E=-1.017834D+01 MO Center= 6.2D-08, -3.1D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.445823D-01 MO Center= -8.1D-09, -7.2D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608588 2 N s 5 0.211360 1 C pz 14 -0.197177 2 N pz 10 -0.195173 2 N s 11 0.187754 2 N s 2 0.173113 1 C s 18 -0.162593 2 N pz 1 -0.155934 1 C s 6 0.150517 1 C s Vector 4 Occ=2.000000D+00 E=-6.033570D-01 MO Center= 4.4D-08, -1.6D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398323 1 C s 5 -0.307622 1 C pz 19 0.288539 3 H s 9 -0.184306 1 C pz 15 -0.176911 2 N s 2 0.150014 1 C s Vector 5 Occ=2.000000D+00 E=-3.662355D-01 MO Center= -2.1D-07, 6.7D-08, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566074 2 N s 14 0.416509 2 N pz 18 0.358834 2 N pz 5 -0.239383 1 C pz 20 0.154658 3 H s Vector 6 Occ=2.000000D+00 E=-3.640219D-01 MO Center= -6.4D-09, 1.9D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378208 2 N py 4 0.364270 1 C py 17 0.334154 2 N py 8 0.329388 1 C py Vector 7 Occ=2.000000D+00 E=-3.640219D-01 MO Center= 8.4D-08, -2.2D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378208 2 N px 3 0.364270 1 C px 16 0.334154 2 N px 7 0.329388 1 C px Vector 8 Occ=0.000000D+00 E= 3.001762D-02 MO Center= 9.8D-09, -2.3D-07, -7.8D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.674140 1 C py 17 -0.641117 2 N py 13 -0.402610 2 N py 4 0.384327 1 C py Vector 9 Occ=0.000000D+00 E= 3.001762D-02 MO Center= 2.5D-07, -1.8D-09, -7.8D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.674140 1 C px 16 -0.641117 2 N px 12 -0.402610 2 N px 3 0.384327 1 C px Vector 10 Occ=0.000000D+00 E= 1.018440D-01 MO Center= -2.6D-07, 2.8D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692460 1 C s 20 -1.700292 3 H s 9 -0.524587 1 C pz 18 0.259684 2 N pz 5 -0.233864 1 C pz 15 -0.234426 2 N s 19 -0.177014 3 H s 14 0.176060 2 N pz Vector 11 Occ=0.000000D+00 E= 3.656940D-01 MO Center= 5.0D-08, -1.2D-07, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.919021 1 C pz 15 -2.848896 2 N s 20 1.993913 3 H s 6 1.423048 1 C s 18 1.230530 2 N pz 19 -0.341509 3 H s 2 -0.177117 1 C s 5 0.166634 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943179D-01 MO Center= 2.6D-07, -3.4D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.070066 1 C px 3 1.051010 1 C px Vector 13 Occ=0.000000D+00 E= 6.943179D-01 MO Center= 6.9D-08, -2.1D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070066 1 C py 4 1.051010 1 C py Vector 14 Occ=0.000000D+00 E= 8.515888D-01 MO Center= 2.2D-07, -1.6D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.411768 1 C pz 15 -1.066941 2 N s 20 0.998321 3 H s 5 -0.901613 1 C pz 19 0.616167 3 H s 6 -0.306660 1 C s 14 -0.186727 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006321D+00 MO Center= -7.3D-08, 1.1D-07, 5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.533774 2 N pz 6 1.338235 1 C s 15 -1.337757 2 N s 19 0.892483 3 H s 9 0.826655 1 C pz 5 0.594053 1 C pz 20 -0.524771 3 H s 14 -0.467760 2 N pz 2 0.221729 1 C s 11 -0.171322 2 N s Vector 16 Occ=0.000000D+00 E= 1.136584D+00 MO Center= -2.0D-07, 3.0D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.192692 2 N px 12 -1.042909 2 N px 7 -0.461214 1 C px Vector 17 Occ=0.000000D+00 E= 1.136584D+00 MO Center= -7.1D-08, 3.3D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.192692 2 N py 13 -1.042909 2 N py 8 -0.461214 1 C py center of mass -------------- x = -0.00000002 y = -0.00000000 z = 0.11195977 moments of inertia (a.u.) ------------------ 40.774979932953 0.000000000000 0.000003595594 0.000000000000 40.774979932953 -0.000001443032 0.000003595594 -0.000001443032 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -1.070706 -0.557463 -0.557463 0.044220 2 2 0 0 -8.439500 -4.219750 -4.219750 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.439500 -4.219750 -4.219750 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000001 2 0 0 2 -7.442914 -16.164603 -16.164603 24.886292 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947271 0.000000 -0.000000 0.007079 2 N -0.000000 0.000000 1.240408 -0.000000 0.000000 -0.007890 3 H 0.000000 0.000000 -2.955009 -0.000000 0.000000 0.000810 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907604 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 403.9 Time prior to 1st pass: 403.9 #quartets = 3.069D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300560 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602851 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9047914778 -1.17D+02 7.81D-04 2.67D-04 404.7 d= 0,ls=0.0,diis 2 -92.9048375863 -4.61D-05 8.74D-05 2.72D-06 404.8 d= 0,ls=0.0,diis 3 -92.9048379148 -3.29D-07 5.17D-05 2.01D-06 404.8 d= 0,ls=0.0,diis 4 -92.9048380195 -1.05D-07 2.32D-05 1.10D-06 404.8 d= 0,ls=0.0,diis 5 -92.9048381389 -1.19D-07 1.46D-06 1.00D-09 404.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.9048381391 -1.74D-10 3.51D-07 8.54D-11 404.9 d= 0,ls=0.0,diis 7 -92.9048381391 -1.13D-11 6.56D-08 8.28D-13 404.9 Total DFT energy = -92.904838139127 One electron energy = -172.063112871386 Coulomb energy = 67.838927901547 Exchange-Corr. energy = -12.565400455044 Nuclear repulsion energy = 23.884747285756 Numeric. integr. density = 14.000000311095 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427858D+01 MO Center= -1.1D-01, 5.5D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985196 2 N s Vector 2 Occ=2.000000D+00 E=-1.017782D+01 MO Center= 7.1D-02, -3.3D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.450436D-01 MO Center= -4.0D-02, 2.2D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596288 2 N s 5 0.206807 1 C pz 10 -0.194749 2 N s 14 -0.194500 2 N pz 11 0.188987 2 N s 2 0.173757 1 C s 1 -0.156049 1 C s 6 0.154474 1 C s 18 -0.155054 2 N pz Vector 4 Occ=2.000000D+00 E=-6.036561D-01 MO Center= 3.7D-02, -1.7D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399411 1 C s 5 -0.309022 1 C pz 19 0.289725 3 H s 15 -0.190340 2 N s 9 -0.177735 1 C pz 20 0.151905 3 H s Vector 5 Occ=2.000000D+00 E=-3.705102D-01 MO Center= -1.8D-01, 8.8D-02, 5.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.460382 2 N s 14 0.273482 2 N pz 12 -0.254357 2 N px 18 0.231723 2 N pz 16 -0.224098 2 N px 5 -0.198394 1 C pz 3 -0.184068 1 C px 7 -0.180677 1 C px 6 -0.156001 1 C s Vector 6 Occ=2.000000D+00 E=-3.643223D-01 MO Center= -2.3D-02, 1.3D-02, 8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.340976 2 N py 4 0.327428 1 C py 17 0.301590 2 N py 8 0.295921 1 C py 12 0.164798 2 N px 3 0.158250 1 C px Vector 7 Occ=2.000000D+00 E=-3.603476D-01 MO Center= 6.2D-02, -2.7D-02, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.336666 2 N s 14 0.318160 2 N pz 18 0.275108 2 N pz 3 0.271213 1 C px 7 0.233293 1 C px 12 0.221464 2 N px 16 0.195068 2 N px Vector 8 Occ=0.000000D+00 E= 1.491651D-02 MO Center= 1.0D-01, -4.7D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.529854 1 C s 7 0.528800 1 C px 16 -0.525737 2 N px 20 -0.511386 3 H s 12 -0.347328 2 N px 3 0.319429 1 C px 8 -0.255788 1 C py 17 0.254045 2 N py 9 -0.172027 1 C pz 13 0.167871 2 N py Vector 9 Occ=0.000000D+00 E= 2.981135D-02 MO Center= -6.8D-03, 5.2D-03, -1.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.607317 1 C py 17 -0.576745 2 N py 13 -0.362291 2 N py 4 0.346566 1 C py 7 0.293524 1 C px 16 -0.278749 2 N px 12 -0.175100 2 N px 3 0.167500 1 C px Vector 10 Occ=0.000000D+00 E= 1.201963D-01 MO Center= -6.6D-02, 3.2D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.667630 3 H s 6 1.635723 1 C s 9 -0.512354 1 C pz 7 -0.327224 1 C px 18 0.299064 2 N pz 15 -0.269593 2 N s 5 -0.239220 1 C pz 16 0.200243 2 N px 14 0.176439 2 N pz 8 0.157519 1 C py Vector 11 Occ=0.000000D+00 E= 3.621621D-01 MO Center= -6.4D-02, 3.2D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.835021 1 C pz 15 -2.802471 2 N s 20 1.885714 3 H s 6 1.435963 1 C s 18 1.183276 2 N pz 19 -0.314031 3 H s 7 -0.301301 1 C px 16 -0.241256 2 N px 2 -0.168408 1 C s 5 0.159714 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945596D-01 MO Center= 8.0D-02, -3.7D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.963250 1 C py 4 0.946272 1 C py 7 -0.465552 1 C px 3 0.457347 1 C px Vector 13 Occ=0.000000D+00 E= 6.986539D-01 MO Center= 2.1D-01, -1.0D-01, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.944872 1 C px 7 -0.942093 1 C px 4 -0.456641 1 C py 8 0.455035 1 C py 9 -0.236411 1 C pz 20 -0.232492 3 H s 15 0.152367 2 N s Vector 14 Occ=0.000000D+00 E= 8.380331D-01 MO Center= 1.9D-01, -9.2D-02, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.304690 1 C pz 15 -1.017988 2 N s 20 0.887273 3 H s 5 -0.837899 1 C pz 19 0.680314 3 H s 6 -0.320361 1 C s 14 -0.210500 2 N pz Vector 15 Occ=0.000000D+00 E= 9.944968D-01 MO Center= -4.6D-02, 2.4D-02, 3.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.475526 2 N pz 6 1.271057 1 C s 15 -1.210247 2 N s 19 0.853721 3 H s 5 0.681952 1 C pz 20 -0.631291 3 H s 9 0.563111 1 C pz 14 -0.419743 2 N pz 2 0.287041 1 C s Vector 16 Occ=0.000000D+00 E= 1.136078D+00 MO Center= -1.1D-01, 5.7D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.074572 2 N py 13 -0.939434 2 N py 16 0.519355 2 N px 12 -0.454042 2 N px 8 -0.415963 1 C py 7 -0.201041 1 C px Vector 17 Occ=0.000000D+00 E= 1.139882D+00 MO Center= -2.4D-01, 1.2D-01, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.034373 2 N px 12 -0.906909 2 N px 17 -0.500160 2 N py 6 -0.442245 1 C s 13 0.438606 2 N py 7 -0.349323 1 C px 9 -0.349608 1 C pz 2 0.276049 1 C s 14 0.230268 2 N pz 15 0.205465 2 N s center of mass -------------- x = -0.04747343 y = 0.02675223 z = 0.08057474 moments of inertia (a.u.) ------------------ 39.835807883958 0.366801847745 4.876305469023 0.366801847745 40.402031864787 -2.405745582225 4.876305469023 -2.405745582225 0.926725141163 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.038984 0.339910 0.339910 -0.640836 1 0 1 0 -0.020145 -0.190658 -0.190658 0.361171 1 0 0 1 -1.056043 -0.338230 -0.338230 -0.379583 2 2 0 0 -8.460007 -4.431808 -4.431808 0.403610 2 1 1 0 0.009675 0.105097 0.105097 -0.200520 2 1 0 1 0.202925 1.346177 1.346177 -2.489429 2 0 2 0 -8.445682 -4.272728 -4.272728 0.099774 2 0 1 1 -0.100697 -0.666199 -0.666199 1.231702 2 0 0 2 -7.391351 -15.818272 -15.818272 24.245192 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.133425 -0.061966 -0.962237 0.016540 -0.007987 0.005264 2 N -0.205911 0.104701 1.192694 -0.007200 0.003465 -0.011636 3 H -0.000005 0.000062 -2.955023 -0.009340 0.004522 0.006372 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904838 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 405.1 Time prior to 1st pass: 405.1 #quartets = 3.069D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300543 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602750 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8970103082 -1.17D+02 1.48D-03 8.81D-04 406.0 d= 0,ls=0.0,diis 2 -92.8971806040 -1.70D-04 1.57D-04 9.87D-06 406.0 d= 0,ls=0.0,diis 3 -92.8971823911 -1.79D-06 8.36D-05 2.92D-06 406.0 d= 0,ls=0.0,diis 4 -92.8971821997 1.91D-07 4.74D-05 4.90D-06 406.1 d= 0,ls=0.0,diis 5 -92.8971827306 -5.31D-07 4.55D-06 1.53D-08 406.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8971827327 -2.08D-09 1.12D-06 8.58D-10 406.1 d= 0,ls=0.0,diis 7 -92.8971827329 -1.26D-10 1.33D-07 2.30D-12 406.2 Total DFT energy = -92.897182732859 One electron energy = -171.887797343289 Coulomb energy = 67.745750894748 Exchange-Corr. energy = -12.557120368679 Nuclear repulsion energy = 23.801984084362 Numeric. integr. density = 14.000000070669 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428149D+01 MO Center= -2.0D-01, 1.0D-01, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984928 2 N s Vector 2 Occ=2.000000D+00 E=-1.017883D+01 MO Center= 1.5D-01, -7.0D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984579 1 C s Vector 3 Occ=2.000000D+00 E=-9.443025D-01 MO Center= -6.6D-02, 3.6D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570487 2 N s 10 -0.193590 2 N s 5 0.192498 1 C pz 11 0.191361 2 N s 14 -0.185649 2 N pz 2 0.174826 1 C s 6 0.162892 1 C s 1 -0.155510 1 C s Vector 4 Occ=2.000000D+00 E=-5.998673D-01 MO Center= 7.5D-02, -3.5D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405518 1 C s 5 -0.309321 1 C pz 19 0.289351 3 H s 15 -0.229038 2 N s 9 -0.165778 1 C pz 20 0.157219 3 H s Vector 5 Occ=2.000000D+00 E=-3.761489D-01 MO Center= -2.2D-01, 1.1D-01, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472294 2 N s 12 -0.285610 2 N px 16 -0.250227 2 N px 14 0.216672 2 N pz 5 -0.207498 1 C pz 6 -0.196901 1 C s 18 0.179115 2 N pz 7 -0.174932 1 C px 3 -0.163494 1 C px Vector 6 Occ=2.000000D+00 E=-3.636738D-01 MO Center= -3.5D-02, 2.1D-02, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.342487 2 N py 4 0.325053 1 C py 17 0.305303 2 N py 8 0.294834 1 C py 12 0.165086 2 N px 3 0.156683 1 C px Vector 7 Occ=2.000000D+00 E=-3.553240D-01 MO Center= 3.1D-02, -1.0D-02, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.366297 2 N pz 15 0.333685 2 N s 18 0.313299 2 N pz 3 0.283153 1 C px 7 0.235027 1 C px 12 0.163526 2 N px Vector 8 Occ=0.000000D+00 E=-1.414585D-02 MO Center= 1.3D-01, -5.8D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669291 1 C s 20 -0.612614 3 H s 16 -0.468688 2 N px 7 0.432185 1 C px 12 -0.338217 2 N px 3 0.293513 1 C px 17 0.225652 2 N py 8 -0.208793 1 C py 9 -0.188420 1 C pz 13 0.162924 2 N py Vector 9 Occ=0.000000D+00 E= 2.703659D-02 MO Center= 2.5D-04, 3.6D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604384 1 C py 17 -0.571567 2 N py 13 -0.361616 2 N py 4 0.349247 1 C py 7 0.291326 1 C px 16 -0.275508 2 N px 12 -0.174306 2 N px 3 0.168345 1 C px Vector 10 Occ=0.000000D+00 E= 1.477987D-01 MO Center= -5.1D-02, 2.5D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.724792 3 H s 6 1.597615 1 C s 9 -0.564195 1 C pz 7 -0.487896 1 C px 18 0.357660 2 N pz 15 -0.302074 2 N s 5 -0.264756 1 C pz 16 0.239416 2 N px 8 0.233767 1 C py 14 0.176334 2 N pz Vector 11 Occ=0.000000D+00 E= 3.544256D-01 MO Center= -3.4D-02, 1.9D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.661211 2 N s 9 2.582143 1 C pz 20 1.537460 3 H s 6 1.502362 1 C s 18 1.072888 2 N pz 7 -0.573621 1 C px 16 -0.433876 2 N px 8 0.282950 1 C py 19 -0.236938 3 H s 17 0.211818 2 N py Vector 12 Occ=0.000000D+00 E= 6.956043D-01 MO Center= 1.7D-01, -7.9D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.963910 1 C py 4 0.946879 1 C py 7 -0.464626 1 C px 3 0.456417 1 C px Vector 13 Occ=0.000000D+00 E= 7.109980D-01 MO Center= 3.9D-01, -1.8D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.942719 1 C px 7 -0.891717 1 C px 9 -0.506226 1 C pz 4 -0.454235 1 C py 20 -0.431029 3 H s 8 0.428563 1 C py 15 0.309574 2 N s 6 -0.234874 1 C s 18 -0.206486 2 N pz 16 0.179230 2 N px Vector 14 Occ=0.000000D+00 E= 8.119159D-01 MO Center= 2.7D-01, -1.3D-01, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.907636 1 C pz 19 0.791022 3 H s 15 -0.746530 2 N s 5 -0.722863 1 C pz 20 0.565500 3 H s 6 -0.403852 1 C s 14 -0.249342 2 N pz 12 -0.174850 2 N px Vector 15 Occ=0.000000D+00 E= 9.654782D-01 MO Center= -9.2D-02, 4.8D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.267874 2 N pz 6 1.127791 1 C s 15 -0.935111 2 N s 20 -0.845023 3 H s 5 0.825373 1 C pz 19 0.811535 3 H s 2 0.361865 1 C s 14 -0.290870 2 N pz 16 -0.248013 2 N px 7 -0.176813 1 C px Vector 16 Occ=0.000000D+00 E= 1.133553D+00 MO Center= -2.1D-01, 1.0D-01, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.073086 2 N py 13 -0.939481 2 N py 16 0.517250 2 N px 12 -0.452850 2 N px 8 -0.413382 1 C py 7 -0.199259 1 C px Vector 17 Occ=0.000000D+00 E= 1.141106D+00 MO Center= -3.6D-01, 1.8D-01, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.952583 2 N px 12 -0.852455 2 N px 6 -0.706437 1 C s 9 -0.474595 1 C pz 17 -0.460066 2 N py 13 0.411936 2 N py 14 0.413772 2 N pz 2 0.392489 1 C s 18 -0.360352 2 N pz 15 0.297983 2 N s center of mass -------------- x = -0.07046584 y = 0.04129535 z = 0.02364615 moments of inertia (a.u.) ------------------ 37.741716998094 1.393542002530 9.098256303910 1.393542002530 39.902685725698 -4.478150858557 9.098256303910 -4.478150858557 3.526781503539 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.065962 0.508547 0.508547 -0.951133 1 0 1 0 -0.034341 -0.295861 -0.295861 0.557381 1 0 0 1 -1.018928 0.064654 0.064654 -1.148236 2 2 0 0 -8.542435 -5.015606 -5.015606 1.488777 2 1 1 0 0.035667 0.385813 0.385813 -0.735959 2 1 0 1 0.373995 2.472432 2.472432 -4.570869 2 0 2 0 -8.489277 -4.426852 -4.426852 0.364427 2 0 1 1 -0.184737 -1.218391 -1.218391 2.252045 2 0 0 2 -7.292896 -15.079833 -15.079833 22.866770 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.283724 -0.131933 -0.977269 0.031356 -0.015119 -0.001761 2 N -0.379056 0.192721 1.095759 -0.014730 0.007081 -0.007507 3 H -0.000085 -0.000072 -2.954934 -0.016626 0.008037 0.009268 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897183 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 406.3 Time prior to 1st pass: 406.3 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300526 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602659 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8852215279 -1.17D+02 2.12D-03 1.73D-03 406.6 d= 0,ls=0.0,diis 2 -92.8855761111 -3.55D-04 2.16D-04 2.07D-05 406.7 d= 0,ls=0.0,diis 3 -92.8855806382 -4.53D-06 5.72D-05 1.01D-06 406.7 d= 0,ls=0.0,diis 4 -92.8855807043 -6.61D-08 3.13D-05 9.93D-07 406.8 d= 0,ls=0.0,diis 5 -92.8855807812 -7.69D-08 1.35D-05 3.33D-07 406.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8855808179 -3.67D-08 1.96D-06 2.32D-09 406.8 d= 0,ls=0.0,diis 7 -92.8855808182 -3.66D-10 2.25D-07 5.85D-12 406.9 Total DFT energy = -92.885580818220 One electron energy = -171.795900982425 Coulomb energy = 67.694860085993 Exchange-Corr. energy = -12.548414635007 Nuclear repulsion energy = 23.763874713220 Numeric. integr. density = 13.999999692311 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428451D+01 MO Center= -2.7D-01, 1.4D-01, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984767 2 N s Vector 2 Occ=2.000000D+00 E=-1.017937D+01 MO Center= 2.3D-01, -1.1D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984611 1 C s Vector 3 Occ=2.000000D+00 E=-9.471974D-01 MO Center= -7.6D-02, 4.2D-02, 6.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547109 2 N s 10 -0.192427 2 N s 11 0.193055 2 N s 2 0.175906 1 C s 5 0.173235 1 C pz 14 -0.173382 2 N pz 6 0.166882 1 C s 1 -0.155209 1 C s Vector 4 Occ=2.000000D+00 E=-5.895844D-01 MO Center= 1.1D-01, -5.1D-02, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.414958 1 C s 5 -0.308196 1 C pz 19 0.285781 3 H s 15 -0.280476 2 N s 20 0.163182 3 H s 9 -0.157823 1 C pz Vector 5 Occ=2.000000D+00 E=-3.821826D-01 MO Center= -2.4D-01, 1.2D-01, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468912 2 N s 12 -0.308116 2 N px 16 -0.269607 2 N px 6 -0.232453 1 C s 5 -0.211808 1 C pz 7 -0.169685 1 C px 14 0.155063 2 N pz Vector 6 Occ=2.000000D+00 E=-3.644935D-01 MO Center= -3.6D-02, 2.3D-02, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.345068 2 N py 4 0.321694 1 C py 17 0.310299 2 N py 8 0.291153 1 C py 12 0.166151 2 N px 3 0.154897 1 C px Vector 7 Occ=2.000000D+00 E=-3.507572D-01 MO Center= 1.7D-02, -1.8D-03, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.400677 2 N pz 18 0.340994 2 N pz 15 0.337950 2 N s 3 0.292372 1 C px 7 0.233186 1 C px Vector 8 Occ=0.000000D+00 E=-4.067851D-02 MO Center= 1.3D-01, -5.7D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695335 1 C s 20 -0.602443 3 H s 16 -0.428085 2 N px 7 0.355161 1 C px 12 -0.328822 2 N px 3 0.272028 1 C px 17 0.205540 2 N py 19 -0.181893 3 H s 18 -0.173411 2 N pz 8 -0.171521 1 C py Vector 9 Occ=0.000000D+00 E= 2.581422D-02 MO Center= 2.3D-02, -6.3D-03, -9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604327 1 C py 17 -0.566635 2 N py 13 -0.360042 2 N py 4 0.352413 1 C py 7 0.290984 1 C px 16 -0.272836 2 N px 12 -0.173361 2 N px 3 0.169688 1 C px Vector 10 Occ=0.000000D+00 E= 1.665441D-01 MO Center= -2.4D-02, 1.2D-02, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.827783 3 H s 6 -1.513721 1 C s 9 0.712253 1 C pz 7 0.563034 1 C px 18 -0.377590 2 N pz 5 0.302036 1 C pz 8 -0.268703 1 C py 15 0.250566 2 N s 16 -0.241190 2 N px 3 0.180605 1 C px Vector 11 Occ=0.000000D+00 E= 3.460910D-01 MO Center= 1.2D-01, -5.3D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.537241 2 N s 9 -2.233950 1 C pz 6 -1.698748 1 C s 20 -0.991511 3 H s 18 -0.952910 2 N pz 7 0.834203 1 C px 16 0.562513 2 N px 8 -0.409193 1 C py 17 -0.274060 2 N py Vector 12 Occ=0.000000D+00 E= 6.967323D-01 MO Center= 2.6D-01, -1.2D-01, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.963488 1 C py 4 0.947066 1 C py 7 -0.463922 1 C px 3 0.456015 1 C px Vector 13 Occ=0.000000D+00 E= 7.249525D-01 MO Center= 5.1D-01, -2.4D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.922211 1 C px 7 -0.850393 1 C px 9 -0.827696 1 C pz 20 -0.542618 3 H s 4 -0.443406 1 C py 15 0.415766 2 N s 8 0.406679 1 C py 16 0.244493 2 N px 6 -0.233102 1 C s 18 -0.219845 2 N pz Vector 14 Occ=0.000000D+00 E= 8.059933D-01 MO Center= 2.3D-01, -1.1D-01, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.293574 1 C pz 19 0.889130 3 H s 6 -0.643668 1 C s 5 -0.617497 1 C pz 14 -0.266090 2 N pz 18 -0.255865 2 N pz 15 -0.233304 2 N s 3 0.222038 1 C px 12 -0.174735 2 N px 20 0.159772 3 H s Vector 15 Occ=0.000000D+00 E= 9.312602D-01 MO Center= -8.1D-02, 4.3D-02, -4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.037197 1 C s 18 1.027884 2 N pz 20 -1.016208 3 H s 5 0.903536 1 C pz 19 0.782510 3 H s 15 -0.712915 2 N s 2 0.358487 1 C s 16 -0.356929 2 N px 9 -0.297825 1 C pz 7 -0.185021 1 C px Vector 16 Occ=0.000000D+00 E= 1.130688D+00 MO Center= -2.8D-01, 1.4D-01, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.072922 2 N py 13 -0.939139 2 N py 16 0.516614 2 N px 12 -0.452197 2 N px 8 -0.414184 1 C py 7 -0.199430 1 C px Vector 17 Occ=0.000000D+00 E= 1.139977D+00 MO Center= -4.3D-01, 2.1D-01, 4.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.911090 2 N px 12 -0.826844 2 N px 6 -0.773544 1 C s 14 0.514658 2 N pz 9 -0.496363 1 C pz 18 -0.487334 2 N pz 17 -0.440333 2 N py 13 0.399860 2 N py 15 0.342430 2 N s 2 0.340353 1 C s center of mass -------------- x = -0.06689570 y = 0.04181519 z = -0.05441235 moments of inertia (a.u.) ------------------ 34.383585818606 2.874459062109 12.124546139607 2.874459062109 38.864475949806 -5.949050118072 12.124546139607 -5.949050118072 7.289072053916 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.076280 0.489558 0.489558 -0.902836 1 0 1 0 -0.039979 -0.302156 -0.302156 0.564334 1 0 0 1 -0.964965 0.618602 0.618602 -2.202168 2 2 0 0 -8.667197 -5.834863 -5.834863 3.002529 2 1 1 0 0.079562 0.777184 0.777184 -1.474806 2 1 0 1 0.528267 3.270079 3.270079 -6.011892 2 0 2 0 -8.546778 -4.636167 -4.636167 0.725557 2 0 1 1 -0.259296 -1.601362 -1.601362 2.943427 2 0 0 2 -7.167898 -14.013773 -14.013773 20.859648 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.444225 -0.207419 -0.983529 0.041203 -0.019798 0.012089 2 N -0.509694 0.258408 0.950545 -0.017171 0.008210 -0.017255 3 H -0.000327 -0.000005 -2.954814 -0.024031 0.011589 0.005166 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885581 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 407.0 Time prior to 1st pass: 407.0 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300507 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602558 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8704603937 -1.17D+02 2.75D-03 2.80D-03 407.5 d= 0,ls=0.0,diis 2 -92.8710485806 -5.88D-04 3.12D-04 3.83D-05 407.7 d= 0,ls=0.0,diis 3 -92.8710537796 -5.20D-06 2.09D-04 2.97D-05 407.8 d= 0,ls=0.0,diis 4 -92.8710546571 -8.78D-07 1.06D-04 2.30D-05 407.9 d= 0,ls=0.0,diis 5 -92.8710571957 -2.54D-06 1.39D-05 1.19D-07 408.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8710572122 -1.65D-08 2.82D-06 3.58D-09 408.2 d= 0,ls=0.0,diis 7 -92.8710572129 -6.71D-10 3.56D-07 1.40D-11 408.4 Total DFT energy = -92.871057212885 One electron energy = -171.571954438298 Coulomb energy = 67.572355613571 Exchange-Corr. energy = -12.533472211151 Nuclear repulsion energy = 23.662013822994 Numeric. integr. density = 13.999999010440 Total iterative time = 1.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428948D+01 MO Center= -3.4D-01, 1.7D-01, 4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984723 2 N s Vector 2 Occ=2.000000D+00 E=-1.018109D+01 MO Center= 3.1D-01, -1.4D-01, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984674 1 C s Vector 3 Occ=2.000000D+00 E=-9.513360D-01 MO Center= -9.2D-02, 5.1D-02, 3.1D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532064 2 N s 11 0.193446 2 N s 10 -0.191286 2 N s 2 0.175931 1 C s 6 0.168046 1 C s 14 -0.156616 2 N pz 1 -0.154187 1 C s Vector 4 Occ=2.000000D+00 E=-5.755447D-01 MO Center= 1.3D-01, -6.1D-02, -9.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.424825 1 C s 15 -0.339236 2 N s 5 -0.303941 1 C pz 19 0.279035 3 H s 20 0.168788 3 H s 9 -0.155230 1 C pz Vector 5 Occ=2.000000D+00 E=-3.885630D-01 MO Center= -2.7D-01, 1.4D-01, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469016 2 N s 12 -0.320582 2 N px 16 -0.281250 2 N px 6 -0.265957 1 C s 5 -0.218434 1 C pz 7 -0.154600 1 C px 13 0.154896 2 N py Vector 6 Occ=2.000000D+00 E=-3.654530D-01 MO Center= -4.8D-02, 3.0D-02, -7.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.348304 2 N py 4 0.316902 1 C py 17 0.317193 2 N py 8 0.286297 1 C py 12 0.167827 2 N px 3 0.152697 1 C px 16 0.152836 2 N px Vector 7 Occ=2.000000D+00 E=-3.460818D-01 MO Center= 1.6D-02, -2.1D-04, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412171 2 N pz 18 0.356950 2 N pz 15 0.320155 2 N s 3 0.305050 1 C px 7 0.231476 1 C px 6 0.168082 1 C s Vector 8 Occ=0.000000D+00 E=-6.253570D-02 MO Center= 1.0D-01, -4.3D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.676899 1 C s 20 -0.571086 3 H s 16 -0.390241 2 N px 12 -0.310226 2 N px 7 0.295786 1 C px 3 0.251469 1 C px 18 -0.247571 2 N pz 19 -0.198948 3 H s 17 0.186986 2 N py 14 -0.176557 2 N pz Vector 9 Occ=0.000000D+00 E= 2.343218D-02 MO Center= 4.2D-02, -1.4D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.602522 1 C py 17 -0.558534 2 N py 4 0.356968 1 C py 13 -0.357832 2 N py 7 0.290319 1 C px 16 -0.269124 2 N px 3 0.172001 1 C px 12 -0.172417 2 N px Vector 10 Occ=0.000000D+00 E= 1.678444D-01 MO Center= -9.1D-03, 5.1D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.849496 3 H s 6 -1.333271 1 C s 9 0.886779 1 C pz 7 0.541607 1 C px 18 -0.362304 2 N pz 5 0.337943 1 C pz 8 -0.257216 1 C py 16 -0.232592 2 N px 3 0.178908 1 C px Vector 11 Occ=0.000000D+00 E= 3.412582D-01 MO Center= 3.0D-01, -1.4D-01, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.435821 2 N s 6 -1.944859 1 C s 9 -1.821563 1 C pz 7 1.105462 1 C px 18 -0.848062 2 N pz 16 0.656685 2 N px 8 -0.540363 1 C py 20 -0.385804 3 H s 17 -0.320006 2 N py Vector 12 Occ=0.000000D+00 E= 6.981181D-01 MO Center= 3.4D-01, -1.6D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.962809 1 C py 4 0.946849 1 C py 7 -0.463921 1 C px 3 0.456230 1 C px Vector 13 Occ=0.000000D+00 E= 7.335311D-01 MO Center= 5.8D-01, -2.7D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.948912 1 C pz 3 0.875169 1 C px 7 -0.848110 1 C px 20 -0.525472 3 H s 4 -0.420353 1 C py 8 0.404639 1 C py 5 0.316425 1 C pz 15 0.311058 2 N s 16 0.259148 2 N px 2 0.157985 1 C s Vector 14 Occ=0.000000D+00 E= 8.267511D-01 MO Center= 1.5D-01, -6.8D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.937180 1 C s 19 -0.882672 3 H s 9 -0.802340 1 C pz 5 0.589734 1 C pz 18 0.462988 2 N pz 3 -0.387616 1 C px 16 -0.327470 2 N px 15 -0.279147 2 N s 14 0.255133 2 N pz 4 0.189265 1 C py Vector 15 Occ=0.000000D+00 E= 8.966757D-01 MO Center= -4.8D-02, 2.7D-02, -6.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.113349 3 H s 5 -0.888367 1 C pz 6 -0.865106 1 C s 19 -0.832135 3 H s 18 -0.749328 2 N pz 15 0.503680 2 N s 9 0.495293 1 C pz 16 0.374854 2 N px 2 -0.320817 1 C s 17 -0.183790 2 N py Vector 16 Occ=0.000000D+00 E= 1.126391D+00 MO Center= -3.5D-01, 1.8D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.071567 2 N py 13 -0.938225 2 N py 16 0.516323 2 N px 12 -0.452074 2 N px 8 -0.414038 1 C py 7 -0.199500 1 C px Vector 17 Occ=0.000000D+00 E= 1.134484D+00 MO Center= -5.2D-01, 2.6D-01, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.890083 2 N px 12 -0.793624 2 N px 6 -0.787600 1 C s 18 -0.661784 2 N pz 14 0.611089 2 N pz 9 -0.436058 1 C pz 17 -0.431677 2 N py 15 0.394762 2 N s 13 0.384984 2 N py 5 0.236665 1 C pz center of mass -------------- x = -0.07578128 y = 0.04834375 z = -0.14149344 moments of inertia (a.u.) ------------------ 30.369682147897 4.738757876387 14.074634202123 4.738757876387 37.768277372950 -6.900440542929 14.074634202123 -6.900440542929 12.023636828217 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.078006 0.550386 0.550386 -1.022765 1 0 1 0 -0.041387 -0.346948 -0.346948 0.652509 1 0 0 1 -0.898150 1.239789 1.239789 -3.377729 2 2 0 0 -8.873398 -6.902939 -6.902939 4.932480 2 1 1 0 0.154435 1.286485 1.286485 -2.418534 2 1 0 1 0.678598 3.784733 3.784733 -6.890868 2 0 2 0 -8.637187 -4.912424 -4.912424 1.187661 2 0 1 1 -0.331615 -1.844377 -1.844377 3.357139 2 0 0 2 -7.019404 -12.823669 -12.823669 18.627934 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.581254 -0.271767 -0.974488 0.050386 -0.024169 0.025747 2 N -0.644243 0.326128 0.774790 -0.018681 0.008902 -0.023484 3 H -0.000593 0.000213 -2.954332 -0.031705 0.015267 -0.002263 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.12 | ---------------------------------------- | WALL | 0.00 | 0.16 | ---------------------------------------- string: finished bead 5 energy= -92.871057 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 409.5 Time prior to 1st pass: 409.5 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300459 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602284 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8528726891 -1.16D+02 3.40D-03 4.07D-03 410.3 d= 0,ls=0.0,diis 2 -92.8537290142 -8.56D-04 4.97D-04 7.10D-05 410.3 d= 0,ls=0.0,diis 3 -92.8537216844 7.33D-06 3.78D-04 1.95D-04 410.4 d= 0,ls=0.0,diis 4 -92.8537414465 -1.98D-05 1.06D-04 1.86D-05 410.4 d= 0,ls=0.0,diis 5 -92.8537435449 -2.10D-06 1.85D-05 1.82D-07 410.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8537435709 -2.61D-08 3.90D-06 6.61D-09 410.5 d= 0,ls=0.0,diis 7 -92.8537435722 -1.22D-09 5.68D-07 3.73D-11 410.6 Total DFT energy = -92.853743572161 One electron energy = -171.331072002151 Coulomb energy = 67.436670335845 Exchange-Corr. energy = -12.515868572096 Nuclear repulsion energy = 23.556526666240 Numeric. integr. density = 13.999999657719 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429535D+01 MO Center= -4.1D-01, 2.1D-01, 3.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984740 2 N s Vector 2 Occ=2.000000D+00 E=-1.018351D+01 MO Center= 3.7D-01, -1.7D-01, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984746 1 C s Vector 3 Occ=2.000000D+00 E=-9.582854D-01 MO Center= -1.1D-01, 6.1D-02, -6.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523998 2 N s 11 0.192903 2 N s 10 -0.190403 2 N s 2 0.175032 1 C s 6 0.164555 1 C s 1 -0.152620 1 C s Vector 4 Occ=2.000000D+00 E=-5.579648D-01 MO Center= 1.4D-01, -6.3D-02, -9.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.430110 1 C s 15 -0.398026 2 N s 5 -0.296273 1 C pz 19 0.269138 3 H s 20 0.177579 3 H s 9 -0.157531 1 C pz Vector 5 Occ=2.000000D+00 E=-3.957890D-01 MO Center= -3.0D-01, 1.5D-01, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471807 2 N s 12 -0.327177 2 N px 6 -0.302152 1 C s 16 -0.285957 2 N px 5 -0.221740 1 C pz 13 0.158133 2 N py Vector 6 Occ=2.000000D+00 E=-3.675131D-01 MO Center= -6.9D-02, 4.1D-02, -4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.352205 2 N py 17 0.325126 2 N py 4 0.311426 1 C py 8 0.279753 1 C py 12 0.169977 2 N px 16 0.156909 2 N px 3 0.150298 1 C px Vector 7 Occ=2.000000D+00 E=-3.413837D-01 MO Center= 3.2D-02, -6.7D-03, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402309 2 N pz 18 0.362867 2 N pz 3 0.317845 1 C px 15 0.283310 2 N s 6 0.263305 1 C s 7 0.221558 1 C px 4 -0.153865 1 C py Vector 8 Occ=0.000000D+00 E=-7.881307D-02 MO Center= 5.2D-02, -1.9D-02, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638205 1 C s 20 -0.554371 3 H s 16 -0.342704 2 N px 18 -0.326881 2 N pz 12 -0.276696 2 N px 14 -0.249702 2 N pz 7 0.247426 1 C px 3 0.226847 1 C px 19 -0.212834 3 H s 17 0.163631 2 N py Vector 9 Occ=0.000000D+00 E= 2.150215D-02 MO Center= 6.0D-02, -2.2D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.601273 1 C py 17 -0.549560 2 N py 4 0.362391 1 C py 13 -0.355102 2 N py 7 0.290180 1 C px 16 -0.265223 2 N px 3 0.174893 1 C px 12 -0.171376 2 N px Vector 10 Occ=0.000000D+00 E= 1.513848D-01 MO Center= 2.1D-02, -8.6D-03, -1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.717772 3 H s 6 -1.085723 1 C s 9 0.984151 1 C pz 7 0.456346 1 C px 5 0.369093 1 C pz 18 -0.342307 2 N pz 8 -0.214935 1 C py 16 -0.211196 2 N px 3 0.165120 1 C px Vector 11 Occ=0.000000D+00 E= 3.429257D-01 MO Center= 4.4D-01, -2.1D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.373970 2 N s 6 2.162870 1 C s 9 1.402702 1 C pz 7 -1.364704 1 C px 16 -0.748840 2 N px 18 0.735482 2 N pz 8 0.666177 1 C py 17 0.365360 2 N py Vector 12 Occ=0.000000D+00 E= 6.993876D-01 MO Center= 4.1D-01, -1.9D-01, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.961737 1 C py 4 0.946172 1 C py 7 -0.464145 1 C px 3 0.456633 1 C px Vector 13 Occ=0.000000D+00 E= 7.402706D-01 MO Center= 6.6D-01, -3.1D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.955630 1 C pz 7 0.859858 1 C px 3 -0.837616 1 C px 20 0.517446 3 H s 5 -0.432514 1 C pz 8 -0.409828 1 C py 4 0.401912 1 C py 16 -0.239257 2 N px 2 -0.166884 1 C s Vector 14 Occ=0.000000D+00 E= 8.487861D-01 MO Center= 1.1D-01, -4.5D-02, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.303560 1 C s 5 0.929965 1 C pz 9 -0.793753 1 C pz 18 0.739096 2 N pz 15 -0.686505 2 N s 16 -0.637071 2 N px 3 -0.524443 1 C px 20 -0.449205 3 H s 17 0.311439 2 N py 19 -0.280367 3 H s Vector 15 Occ=0.000000D+00 E= 8.728790D-01 MO Center= -6.8D-02, 3.4D-02, -1.4D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.210209 3 H s 20 -1.085494 3 H s 5 0.403348 1 C pz 9 -0.229773 1 C pz 2 0.212555 1 C s 14 -0.177856 2 N pz 12 -0.171800 2 N px Vector 16 Occ=0.000000D+00 E= 1.121391D+00 MO Center= -4.2D-01, 2.1D-01, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.070694 2 N py 13 -0.936971 2 N py 16 0.516727 2 N px 12 -0.452191 2 N px 8 -0.415674 1 C py 7 -0.200609 1 C px Vector 17 Occ=0.000000D+00 E= 1.127019D+00 MO Center= -5.3D-01, 2.7D-01, 5.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.086209 2 N pz 14 -0.898478 2 N pz 6 0.688792 1 C s 16 -0.629387 2 N px 12 0.519747 2 N px 15 -0.436981 2 N s 7 -0.375943 1 C px 17 0.309600 2 N py 13 -0.255675 2 N py 8 0.182411 1 C py center of mass -------------- x = -0.09097124 y = 0.05852171 z = -0.22856310 moments of inertia (a.u.) ------------------ 25.840980363882 6.844792325906 14.619825471158 6.844792325906 36.518613831120 -7.176886369895 14.619825471158 -7.176886369895 17.361693210733 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.070804 0.649287 0.649287 -1.227770 1 0 1 0 -0.038611 -0.414254 -0.414254 0.789896 1 0 0 1 -0.824116 1.864547 1.864547 -4.553209 2 2 0 0 -9.166281 -8.143481 -8.143481 7.120680 2 1 1 0 0.265207 1.879519 1.879519 -3.493830 2 1 0 1 0.799286 3.913333 3.913333 -7.027380 2 0 2 0 -8.758700 -5.237866 -5.237866 1.717032 2 0 1 1 -0.389160 -1.898103 -1.898103 3.407046 2 0 0 2 -6.838065 -11.560862 -11.560862 16.283660 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.698479 -0.326285 -0.935750 0.053624 -0.025639 0.044688 2 N -0.773991 0.392476 0.573624 -0.014889 0.007015 -0.031631 3 H -0.000708 0.000276 -2.954080 -0.038735 0.018624 -0.013057 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 6 energy= -92.853744 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 410.9 Time prior to 1st pass: 410.9 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240341 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602081 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8325849553 -1.16D+02 4.01D-03 5.24D-03 412.2 d= 0,ls=0.0,diis 2 -92.8337039302 -1.12D-03 7.01D-04 1.13D-04 412.2 d= 0,ls=0.0,diis 3 -92.8336727010 3.12D-05 5.51D-04 4.70D-04 412.4 d= 0,ls=0.0,diis 4 -92.8337235806 -5.09D-05 1.09D-04 1.64D-05 412.4 d= 0,ls=0.0,diis 5 -92.8337254711 -1.89D-06 2.17D-05 2.29D-07 412.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8337255038 -3.27D-08 5.26D-06 1.14D-08 412.7 d= 0,ls=0.0,diis 7 -92.8337255059 -2.10D-09 9.20D-07 1.06D-10 412.8 Total DFT energy = -92.833725505879 One electron energy = -170.941295489675 Coulomb energy = 67.218773116864 Exchange-Corr. energy = -12.491992437425 Nuclear repulsion energy = 23.380789304357 Numeric. integr. density = 13.999999543884 Total iterative time = 1.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430301D+01 MO Center= -4.6D-01, 2.3D-01, 1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.018761D+01 MO Center= 4.3D-01, -2.0D-01, -4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984813 1 C s Vector 3 Occ=2.000000D+00 E=-9.662811D-01 MO Center= -1.1D-01, 6.5D-02, -1.2D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522938 2 N s 11 0.191728 2 N s 10 -0.189880 2 N s 2 0.172859 1 C s 3 -0.164991 1 C px 6 0.157403 1 C s 1 -0.150025 1 C s Vector 4 Occ=2.000000D+00 E=-5.376414D-01 MO Center= 1.3D-01, -5.6D-02, -8.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.450925 2 N s 6 0.424967 1 C s 5 -0.283382 1 C pz 19 0.255971 3 H s 20 0.191693 3 H s 9 -0.162747 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048288D-01 MO Center= -3.1D-01, 1.6D-01, 1.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481288 2 N s 6 -0.342560 1 C s 12 -0.326783 2 N px 16 -0.279839 2 N px 5 -0.219134 1 C pz 13 0.157705 2 N py Vector 6 Occ=2.000000D+00 E=-3.698895D-01 MO Center= -8.3D-02, 5.0D-02, -7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.356858 2 N py 17 0.334703 2 N py 4 0.304993 1 C py 8 0.272147 1 C py 12 0.172317 2 N px 16 0.161619 2 N px Vector 7 Occ=2.000000D+00 E=-3.360678D-01 MO Center= 9.4D-02, -3.5D-02, -2.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.374379 1 C s 14 0.367938 2 N pz 18 0.352038 2 N pz 3 0.330547 1 C px 15 0.222724 2 N s 7 0.204001 1 C px 4 -0.160072 1 C py Vector 8 Occ=0.000000D+00 E=-9.064862D-02 MO Center= -5.0D-03, 1.0D-02, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.580064 1 C s 20 -0.562336 3 H s 18 -0.403212 2 N pz 14 -0.315376 2 N pz 16 -0.280576 2 N px 12 -0.228824 2 N px 19 -0.226597 3 H s 7 0.204421 1 C px 3 0.195362 1 C px Vector 9 Occ=0.000000D+00 E= 1.862777D-02 MO Center= 9.2D-02, -3.5D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.598449 1 C py 17 -0.537974 2 N py 4 0.369476 1 C py 13 -0.351904 2 N py 7 0.288975 1 C px 16 -0.259774 2 N px 3 0.178410 1 C px 12 -0.169925 2 N px Vector 10 Occ=0.000000D+00 E= 1.196869D-01 MO Center= 8.5D-02, -3.8D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.469295 3 H s 9 0.977947 1 C pz 6 -0.828592 1 C s 5 0.398582 1 C pz 7 0.358208 1 C px 18 -0.329916 2 N pz 16 -0.168875 2 N px 8 -0.166282 1 C py Vector 11 Occ=0.000000D+00 E= 3.499723D-01 MO Center= 5.3D-01, -2.5D-01, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.327513 2 N s 6 2.282172 1 C s 7 -1.575094 1 C px 9 1.021742 1 C pz 16 -0.847749 2 N px 8 0.767559 1 C py 18 0.595461 2 N pz 20 -0.461345 3 H s 17 0.413428 2 N py Vector 12 Occ=0.000000D+00 E= 7.007772D-01 MO Center= 4.8D-01, -2.2D-01, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.961025 1 C py 4 0.945343 1 C py 7 -0.464055 1 C px 3 0.456482 1 C px Vector 13 Occ=0.000000D+00 E= 7.469862D-01 MO Center= 7.4D-01, -3.5D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.011819 1 C pz 7 0.828399 1 C px 3 -0.777476 1 C px 20 0.605006 3 H s 5 -0.593444 1 C pz 8 -0.393095 1 C py 4 0.371366 1 C py 16 -0.202791 2 N px 2 -0.181232 1 C s Vector 14 Occ=0.000000D+00 E= 8.269307D-01 MO Center= 1.3D-01, -5.3D-02, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.032344 1 C s 5 0.900046 1 C pz 20 -0.813608 3 H s 9 -0.746490 1 C pz 3 -0.595257 1 C px 16 -0.595917 2 N px 18 0.514203 2 N pz 15 -0.489275 2 N s 19 0.347711 3 H s 4 0.293589 1 C py Vector 15 Occ=0.000000D+00 E= 8.796262D-01 MO Center= -8.1D-02, 4.1D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.220585 3 H s 20 -0.853914 3 H s 15 0.658852 2 N s 6 -0.631575 1 C s 16 0.455953 2 N px 18 -0.403428 2 N pz 7 0.387023 1 C px 3 0.223712 1 C px 17 -0.222927 2 N py 8 -0.186183 1 C py Vector 16 Occ=0.000000D+00 E= 1.107009D+00 MO Center= -4.2D-01, 2.2D-01, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.238654 2 N pz 14 -1.030377 2 N pz 7 -0.414548 1 C px 6 0.335768 1 C s 15 -0.270138 2 N s 9 -0.251086 1 C pz 8 0.198458 1 C py Vector 17 Occ=0.000000D+00 E= 1.115079D+00 MO Center= -4.7D-01, 2.4D-01, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.069358 2 N py 13 -0.935633 2 N py 16 0.516367 2 N px 12 -0.451794 2 N px 8 -0.417082 1 C py 7 -0.201398 1 C px center of mass -------------- x = -0.08503776 y = 0.05911682 z = -0.30175089 moments of inertia (a.u.) ------------------ 21.499871746846 8.967572767048 13.624222414949 8.967572767048 35.502196395531 -6.695873450243 13.624222414949 -6.695873450243 22.754311316594 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.046436 0.597027 0.597027 -1.147618 1 0 1 0 -0.027548 -0.412730 -0.412730 0.797912 1 0 0 1 -0.749381 2.395906 2.395906 -5.541193 2 2 0 0 -9.535242 -9.410456 -9.410456 9.285671 2 1 1 0 0.400027 2.475560 2.475560 -4.551094 2 1 0 1 0.851188 3.657427 3.657427 -6.463666 2 0 2 0 -8.917331 -5.576114 -5.576114 2.234897 2 0 1 1 -0.411907 -1.759059 -1.759059 3.106210 2 0 0 2 -6.646524 -10.383165 -10.383165 14.119806 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.819679 -0.381570 -0.860797 0.052715 -0.025062 0.057409 2 N -0.866391 0.440993 0.368199 -0.010716 0.004956 -0.031917 3 H -0.000957 0.000382 -2.953808 -0.041998 0.020106 -0.025491 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 7 energy= -92.833726 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 413.1 Time prior to 1st pass: 413.1 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300353 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601706 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8119277439 -1.16D+02 4.57D-03 6.15D-03 413.5 d= 0,ls=0.0,diis 2 -92.8132945483 -1.37D-03 7.79D-04 1.38D-04 413.6 d= 0,ls=0.0,diis 3 -92.8132596275 3.49D-05 6.18D-04 5.45D-04 413.6 d= 0,ls=0.0,diis 4 -92.8133188703 -5.92D-05 1.18D-04 1.82D-05 413.7 d= 0,ls=0.0,diis 5 -92.8133209837 -2.11D-06 2.18D-05 2.13D-07 413.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8133210137 -3.00D-08 6.56D-06 1.68D-08 413.8 d= 0,ls=0.0,diis 7 -92.8133210168 -3.10D-09 1.45D-06 2.68D-10 413.8 Total DFT energy = -92.813321016752 One electron energy = -170.469349465604 Coulomb energy = 66.955418608231 Exchange-Corr. energy = -12.466383996031 Nuclear repulsion energy = 23.166993836652 Numeric. integr. density = 13.999999647352 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431134D+01 MO Center= -4.8D-01, 2.5D-01, 9.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984714 2 N s Vector 2 Occ=2.000000D+00 E=-1.019265D+01 MO Center= 5.0D-01, -2.3D-01, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984846 1 C s Vector 3 Occ=2.000000D+00 E=-9.745146D-01 MO Center= -1.0D-01, 6.0D-02, -1.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.527929 2 N s 10 -0.189878 2 N s 11 0.190306 2 N s 3 -0.176963 1 C px 2 0.169684 1 C s 12 0.152363 2 N px Vector 4 Occ=2.000000D+00 E=-5.164921D-01 MO Center= 9.8D-02, -4.1D-02, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.485248 2 N s 6 -0.402750 1 C s 5 0.267109 1 C pz 19 -0.241152 3 H s 20 -0.210286 3 H s 9 0.169275 1 C pz 14 0.158611 2 N pz Vector 5 Occ=2.000000D+00 E=-4.163967D-01 MO Center= -3.2D-01, 1.6D-01, -8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.496407 2 N s 6 -0.386048 1 C s 12 -0.318363 2 N px 16 -0.261249 2 N px 5 -0.205145 1 C pz 20 0.156442 3 H s 13 0.153242 2 N py Vector 6 Occ=2.000000D+00 E=-3.724393D-01 MO Center= -8.6D-02, 5.3D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.361763 2 N py 17 0.344920 2 N py 4 0.298208 1 C py 8 0.263944 1 C py 12 0.174748 2 N px 16 0.166612 2 N px Vector 7 Occ=2.000000D+00 E=-3.302806D-01 MO Center= 2.0D-01, -8.5D-02, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485262 1 C s 3 0.342203 1 C px 18 0.315743 2 N pz 14 0.309838 2 N pz 12 -0.195988 2 N px 7 0.183087 1 C px 16 -0.175339 2 N px 4 -0.165646 1 C py 15 0.151125 2 N s Vector 8 Occ=0.000000D+00 E=-9.679870D-02 MO Center= -6.3D-02, 3.8D-02, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.607699 3 H s 6 -0.506898 1 C s 18 0.466313 2 N pz 14 0.364845 2 N pz 19 0.242179 3 H s 16 0.204833 2 N px 12 0.169929 2 N px 7 -0.163919 1 C px 3 -0.155785 1 C px Vector 9 Occ=0.000000D+00 E= 1.536397D-02 MO Center= 1.4D-01, -5.7D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.594436 1 C py 17 -0.525081 2 N py 4 0.377594 1 C py 13 -0.348283 2 N py 7 0.287141 1 C px 16 -0.253639 2 N px 3 0.182395 1 C px 12 -0.168237 2 N px Vector 10 Occ=0.000000D+00 E= 7.898111D-02 MO Center= 1.8D-01, -7.9D-02, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.173890 3 H s 9 0.915008 1 C pz 6 -0.593448 1 C s 5 0.429709 1 C pz 18 -0.329002 2 N pz 7 0.269818 1 C px 14 -0.155149 2 N pz Vector 11 Occ=0.000000D+00 E= 3.600869D-01 MO Center= 5.8D-01, -2.7D-01, -5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.300958 1 C s 15 -2.287279 2 N s 7 -1.725676 1 C px 16 -0.940680 2 N px 8 0.839155 1 C py 9 0.693798 1 C pz 20 -0.603983 3 H s 17 0.457791 2 N py 18 0.423187 2 N pz 12 -0.170567 2 N px Vector 12 Occ=0.000000D+00 E= 7.023143D-01 MO Center= 5.4D-01, -2.5D-01, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960521 1 C py 4 0.944133 1 C py 7 -0.463978 1 C px 3 0.456062 1 C px Vector 13 Occ=0.000000D+00 E= 7.474863D-01 MO Center= 7.1D-01, -3.3D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.130525 1 C pz 20 0.820555 3 H s 5 -0.793455 1 C pz 7 0.664906 1 C px 3 -0.610947 1 C px 8 -0.312103 1 C py 4 0.288745 1 C py 19 -0.206835 3 H s 2 -0.169981 1 C s 16 -0.153728 2 N px Vector 14 Occ=0.000000D+00 E= 8.081047D-01 MO Center= 2.4D-01, -1.1D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.908039 1 C s 3 -0.814859 1 C px 5 0.687672 1 C pz 16 -0.641282 2 N px 9 -0.552139 1 C pz 20 -0.533998 3 H s 15 -0.433504 2 N s 4 0.399138 1 C py 18 0.359381 2 N pz 17 0.312655 2 N py Vector 15 Occ=0.000000D+00 E= 8.646402D-01 MO Center= -1.9D-03, 2.7D-03, -1.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.215624 3 H s 20 -0.952993 3 H s 15 0.734445 2 N s 7 0.547798 1 C px 18 -0.464057 2 N pz 16 0.460441 2 N px 6 -0.447114 1 C s 8 -0.263077 1 C py 17 -0.226141 2 N py 5 -0.217781 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091142D+00 MO Center= -4.7D-01, 2.4D-01, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.117180 2 N pz 14 -1.003008 2 N pz 9 -0.356071 1 C pz 6 0.337673 1 C s 16 0.288109 2 N px 7 -0.275414 1 C px 12 -0.240705 2 N px 2 -0.217382 1 C s Vector 17 Occ=0.000000D+00 E= 1.108145D+00 MO Center= -4.9D-01, 2.5D-01, 9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.067642 2 N py 13 -0.934218 2 N py 16 0.515726 2 N px 12 -0.451275 2 N px 8 -0.418614 1 C py 7 -0.202210 1 C px center of mass -------------- x = -0.05229178 y = 0.04583078 z = -0.35347111 moments of inertia (a.u.) ------------------ 17.811015047936 10.858041165897 11.153952918671 10.858041165897 34.814777430902 -5.488443481702 11.153952918671 -5.488443481702 27.581807070523 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.008781 0.357101 0.357101 -0.705421 1 0 1 0 -0.009768 -0.314077 -0.314077 0.618386 1 0 0 1 -0.688159 2.775622 2.775622 -6.239403 2 2 0 0 -9.945639 -10.563843 -10.563843 11.182048 2 1 1 0 0.546311 3.003524 3.003524 -5.460737 2 1 0 1 0.799473 3.062410 3.062410 -5.325346 2 0 2 0 -9.095583 -5.884065 -5.884065 2.672547 2 0 1 1 -0.383156 -1.454037 -1.454037 2.524917 2 0 0 2 -6.445420 -9.361084 -9.361084 12.276749 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.945876 -0.439491 -0.746921 0.044358 -0.020951 0.059261 2 N -0.911354 0.465009 0.170849 -0.006786 0.003097 -0.022588 3 H -0.001202 0.000270 -2.953824 -0.037572 0.017855 -0.036674 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.813321 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 414.1 Time prior to 1st pass: 414.1 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300313 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601514 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7960405186 -1.16D+02 4.97D-03 6.59D-03 414.2 d= 0,ls=0.0,diis 2 -92.7975887161 -1.55D-03 6.82D-04 1.31D-04 414.2 d= 0,ls=0.0,diis 3 -92.7975794515 9.26D-06 5.42D-04 3.22D-04 414.3 d= 0,ls=0.0,diis 4 -92.7976129118 -3.35D-05 1.40D-04 2.74D-05 414.3 d= 0,ls=0.0,diis 5 -92.7976160424 -3.13D-06 2.14D-05 1.98D-07 414.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7976160704 -2.79D-08 7.49D-06 2.11D-08 414.4 d= 0,ls=0.0,diis 7 -92.7976160743 -3.93D-09 1.99D-06 4.84D-10 414.4 Total DFT energy = -92.797616074294 One electron energy = -169.987609236359 Coulomb energy = 66.689105411080 Exchange-Corr. energy = -12.445079765104 Nuclear repulsion energy = 22.945967516088 Numeric. integr. density = 13.999999800385 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431874D+01 MO Center= -4.9D-01, 2.5D-01, -1.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984661 2 N s Vector 2 Occ=2.000000D+00 E=-1.019780D+01 MO Center= 5.6D-01, -2.6D-01, -3.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984838 1 C s Vector 3 Occ=2.000000D+00 E=-9.810891D-01 MO Center= -8.9D-02, 5.1D-02, -2.0D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.536270 2 N s 10 -0.190239 2 N s 11 0.188815 2 N s 3 -0.182750 1 C px 2 0.165967 1 C s 12 0.161002 2 N px Vector 4 Occ=2.000000D+00 E=-4.971673D-01 MO Center= 5.7D-02, -2.2D-02, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.487073 2 N s 6 -0.358261 1 C s 5 0.252932 1 C pz 20 -0.230579 3 H s 19 -0.229001 3 H s 14 0.199920 2 N pz 9 0.176231 1 C pz 18 0.163606 2 N pz Vector 5 Occ=2.000000D+00 E=-4.306252D-01 MO Center= -3.1D-01, 1.6D-01, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.521677 2 N s 6 -0.434791 1 C s 12 -0.301539 2 N px 16 -0.231737 2 N px 20 0.174886 3 H s 5 -0.173762 1 C pz 2 -0.155466 1 C s Vector 6 Occ=2.000000D+00 E=-3.742689D-01 MO Center= -8.7D-02, 5.0D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.365790 2 N py 17 0.354384 2 N py 4 0.291880 1 C py 8 0.256655 1 C py 12 0.177078 2 N px 16 0.171556 2 N px Vector 7 Occ=2.000000D+00 E=-3.245508D-01 MO Center= 3.2D-01, -1.5D-01, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.574363 1 C s 3 0.351137 1 C px 18 0.251796 2 N pz 12 -0.246294 2 N px 16 -0.237302 2 N px 14 0.232941 2 N pz 4 -0.170046 1 C py 7 0.167016 1 C px Vector 8 Occ=0.000000D+00 E=-9.541377D-02 MO Center= -1.2D-01, 6.1D-02, -7.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.691724 3 H s 18 0.507937 2 N pz 6 -0.423541 1 C s 14 0.391201 2 N pz 19 0.258978 3 H s Vector 9 Occ=0.000000D+00 E= 1.165950D-02 MO Center= 1.8D-01, -8.2D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.588775 1 C py 17 -0.512174 2 N py 4 0.385546 1 C py 13 -0.344491 2 N py 7 0.285024 1 C px 16 -0.247941 2 N px 3 0.186641 1 C px 12 -0.166766 2 N px Vector 10 Occ=0.000000D+00 E= 3.823051D-02 MO Center= 2.7D-01, -1.3D-01, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.881687 3 H s 9 0.846046 1 C pz 5 0.459182 1 C pz 6 -0.398643 1 C s 18 -0.343732 2 N pz 7 0.187412 1 C px 14 -0.187457 2 N pz Vector 11 Occ=0.000000D+00 E= 3.694838D-01 MO Center= 6.1D-01, -2.9D-01, -4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.245672 1 C s 15 -2.238828 2 N s 7 -1.811564 1 C px 16 -1.011451 2 N px 8 0.879171 1 C py 20 -0.605311 3 H s 17 0.490899 2 N py 9 0.396727 1 C pz 18 0.227291 2 N pz 12 -0.196309 2 N px Vector 12 Occ=0.000000D+00 E= 7.040241D-01 MO Center= 6.0D-01, -2.8D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960054 1 C py 4 0.942383 1 C py 7 -0.464758 1 C px 3 0.456204 1 C px Vector 13 Occ=0.000000D+00 E= 7.372810D-01 MO Center= 5.5D-01, -2.6D-01, -2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.131117 1 C pz 20 1.000158 3 H s 5 -0.848149 1 C pz 3 -0.446484 1 C px 19 -0.442430 3 H s 7 0.437613 1 C px 4 0.211437 1 C py 8 -0.205573 1 C py 16 -0.176205 2 N px Vector 14 Occ=0.000000D+00 E= 7.905675D-01 MO Center= 3.0D-01, -1.4D-01, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.851722 1 C px 6 -0.790317 1 C s 16 0.715670 2 N px 5 -0.606569 1 C pz 15 0.552107 2 N s 9 0.540260 1 C pz 4 -0.415679 1 C py 17 -0.348362 2 N py 18 -0.344310 2 N pz 19 0.231296 3 H s Vector 15 Occ=0.000000D+00 E= 8.460642D-01 MO Center= 2.5D-01, -1.2D-01, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.115463 3 H s 20 -0.985180 3 H s 7 0.650012 1 C px 15 0.516605 2 N s 3 -0.380988 1 C px 18 -0.368102 2 N pz 8 -0.313281 1 C py 9 0.250209 1 C pz 5 -0.195103 1 C pz 2 -0.191793 1 C s Vector 16 Occ=0.000000D+00 E= 1.084505D+00 MO Center= -4.2D-01, 2.1D-01, -5.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.025574 2 N pz 14 0.953222 2 N pz 2 0.536515 1 C s 6 -0.495323 1 C s 9 0.370243 1 C pz 16 -0.314988 2 N px 12 0.211347 2 N px 7 0.151651 1 C px Vector 17 Occ=0.000000D+00 E= 1.101534D+00 MO Center= -5.0D-01, 2.5D-01, -1.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.064667 2 N py 13 -0.932708 2 N py 16 0.515407 2 N px 12 -0.451525 2 N px 8 -0.418864 1 C py 7 -0.202769 1 C px center of mass -------------- x = -0.01702151 y = 0.02216413 z = -0.38953702 moments of inertia (a.u.) ------------------ 15.056791796957 12.368118329384 7.467266495555 12.368118329384 34.512494552473 -3.665048484367 7.467266495555 -3.665048484367 31.471054230015 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.023201 0.103022 0.103022 -0.229245 1 0 1 0 0.007607 -0.145625 -0.145625 0.298857 1 0 0 1 -0.653927 3.036115 3.036115 -6.726156 2 2 0 0 -10.345497 -11.539881 -11.539881 12.734265 2 1 1 0 0.689362 3.438923 3.438923 -6.188484 2 1 0 1 0.609122 2.125445 2.125445 -3.641769 2 0 2 0 -9.262886 -6.136511 -6.136511 3.010136 2 0 1 1 -0.290448 -1.002840 -1.002840 1.715232 2 0 0 2 -6.232749 -8.567401 -8.567401 10.902054 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.051349 -0.496207 -0.601899 0.031331 -0.014902 0.047762 2 N -0.933676 0.467945 -0.023001 -0.007083 0.003413 -0.002826 3 H -0.001603 0.000482 -2.953753 -0.024248 0.011489 -0.044936 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 9 energy= -92.797616 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 414.6 Time prior to 1st pass: 414.6 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300298 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7890168142 -1.16D+02 5.19D-03 6.68D-03 415.5 d= 0,ls=0.0,diis 2 -92.7906579901 -1.64D-03 5.02D-04 1.12D-04 415.5 d= 0,ls=0.0,diis 3 -92.7906763787 -1.84D-05 3.77D-04 6.48D-05 415.6 d= 0,ls=0.0,diis 4 -92.7906778006 -1.42D-06 1.87D-04 5.63D-05 415.6 d= 0,ls=0.0,diis 5 -92.7906840829 -6.28D-06 1.99D-05 1.59D-07 415.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7906841061 -2.32D-08 7.32D-06 2.12D-08 415.7 d= 0,ls=0.0,diis 7 -92.7906841099 -3.82D-09 2.38D-06 6.76D-10 415.7 Total DFT energy = -92.790684109884 One electron energy = -169.650615555749 Coulomb energy = 66.505515953165 Exchange-Corr. energy = -12.434115218299 Nuclear repulsion energy = 22.788530710999 Numeric. integr. density = 14.000000316084 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432242D+01 MO Center= -4.7D-01, 2.4D-01, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984630 2 N s Vector 2 Occ=2.000000D+00 E=-1.020230D+01 MO Center= 6.1D-01, -2.9D-01, -2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984802 1 C s Vector 3 Occ=2.000000D+00 E=-9.853725D-01 MO Center= -5.7D-02, 3.7D-02, -2.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.545612 2 N s 10 -0.190855 2 N s 11 0.187264 2 N s 3 -0.183106 1 C px 12 0.165320 2 N px 2 0.162456 1 C s Vector 4 Occ=2.000000D+00 E=-4.804334D-01 MO Center= 3.3D-02, -9.4D-03, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.392607 2 N s 20 -0.266551 3 H s 5 0.252957 1 C pz 14 0.253515 2 N pz 6 -0.241182 1 C s 19 -0.230368 3 H s 18 0.226181 2 N pz 9 0.184470 1 C pz Vector 5 Occ=2.000000D+00 E=-4.463850D-01 MO Center= -2.9D-01, 1.5D-01, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600950 2 N s 6 -0.513411 1 C s 12 -0.283290 2 N px 16 -0.200185 2 N px 2 -0.175188 1 C s Vector 6 Occ=2.000000D+00 E=-3.749378D-01 MO Center= -6.4D-02, 4.1D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.368044 2 N py 17 0.361743 2 N py 4 0.287734 1 C py 8 0.251658 1 C py 12 0.178117 2 N px 16 0.175068 2 N px Vector 7 Occ=2.000000D+00 E=-3.197966D-01 MO Center= 4.3D-01, -2.0D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.630827 1 C s 3 0.355547 1 C px 12 -0.277125 2 N px 16 -0.277320 2 N px 18 0.173157 2 N pz 4 -0.171880 1 C py 7 0.158784 1 C px 14 0.150545 2 N pz Vector 8 Occ=0.000000D+00 E=-8.473049D-02 MO Center= -1.2D-01, 6.4D-02, -9.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.820541 3 H s 18 0.509043 2 N pz 14 0.379045 2 N pz 6 -0.339748 1 C s 19 0.277406 3 H s 15 -0.227314 2 N s Vector 9 Occ=0.000000D+00 E= 4.814459D-03 MO Center= 3.5D-01, -1.6D-01, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.782971 1 C pz 20 0.563571 3 H s 5 0.476041 1 C pz 18 -0.396479 2 N pz 14 -0.243810 2 N pz 6 -0.235619 1 C s Vector 10 Occ=0.000000D+00 E= 8.769978D-03 MO Center= 2.4D-01, -1.1D-01, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.583321 1 C py 17 -0.502984 2 N py 4 0.392146 1 C py 13 -0.341350 2 N py 7 0.282300 1 C px 16 -0.243419 2 N px 3 0.189780 1 C px 12 -0.165196 2 N px Vector 11 Occ=0.000000D+00 E= 3.760572D-01 MO Center= 6.4D-01, -3.0D-01, -2.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.191327 2 N s 6 2.160258 1 C s 7 -1.837179 1 C px 16 -1.049301 2 N px 8 0.890078 1 C py 20 -0.521158 3 H s 17 0.508055 2 N py 12 -0.212950 2 N px Vector 12 Occ=0.000000D+00 E= 7.056058D-01 MO Center= 6.6D-01, -3.1D-01, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960498 1 C py 4 0.940971 1 C py 7 -0.464833 1 C px 3 0.455382 1 C px Vector 13 Occ=0.000000D+00 E= 7.227640D-01 MO Center= 3.9D-01, -1.8D-01, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.126153 3 H s 9 0.953356 1 C pz 5 -0.719542 1 C pz 19 -0.638000 3 H s 3 -0.465368 1 C px 7 0.348276 1 C px 16 -0.298800 2 N px 15 -0.236300 2 N s 4 0.220075 1 C py 8 -0.161739 1 C py Vector 14 Occ=0.000000D+00 E= 7.630172D-01 MO Center= 4.4D-01, -2.1D-01, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.795183 1 C pz 5 0.743707 1 C pz 3 -0.670255 1 C px 16 -0.582489 2 N px 6 0.539858 1 C s 15 -0.471957 2 N s 19 -0.384848 3 H s 4 0.329680 1 C py 17 0.283878 2 N py 18 0.277588 2 N pz Vector 15 Occ=0.000000D+00 E= 8.478269D-01 MO Center= 4.0D-01, -1.9D-01, -8.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.921838 3 H s 20 -0.878795 3 H s 3 -0.645663 1 C px 7 0.608400 1 C px 18 -0.332609 2 N pz 4 0.311022 1 C py 6 0.308182 1 C s 15 0.306192 2 N s 8 -0.292621 1 C py 9 0.254229 1 C pz Vector 16 Occ=0.000000D+00 E= 1.083971D+00 MO Center= -2.5D-01, 1.3D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934430 2 N pz 14 -0.867020 2 N pz 2 -0.827326 1 C s 6 0.708936 1 C s 9 -0.342983 1 C pz 16 0.273028 2 N px 20 -0.193041 3 H s 19 0.180411 3 H s 12 -0.154305 2 N px Vector 17 Occ=0.000000D+00 E= 1.096859D+00 MO Center= -4.8D-01, 2.4D-01, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.061815 2 N py 13 -0.932290 2 N py 16 0.513874 2 N px 12 -0.451189 2 N px 8 -0.418468 1 C py 7 -0.202516 1 C px center of mass -------------- x = 0.04986201 y = -0.00657834 z = -0.41780701 moments of inertia (a.u.) ------------------ 13.539737020570 13.270919761918 3.065236808611 13.270919761918 34.483099181318 -1.534149272668 3.065236808611 -1.534149272668 33.810226211325 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.038873 -0.356197 -0.356197 0.673520 1 0 1 0 0.014170 0.051684 0.051684 -0.089198 1 0 0 1 -0.650950 3.228297 3.228297 -7.107545 2 2 0 0 -10.643253 -12.181997 -12.181997 13.720740 2 1 1 0 0.800018 3.719642 3.719642 -6.639265 2 1 0 1 0.316724 1.063622 1.063622 -1.810519 2 0 2 0 -9.381100 -6.299043 -6.299043 3.216985 2 0 1 1 -0.145589 -0.474459 -0.474459 0.803330 2 0 0 2 -6.042875 -8.140479 -8.140479 10.238083 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.160244 -0.544174 -0.449272 0.017436 -0.008233 0.028772 2 N -0.897913 0.453594 -0.208345 -0.010976 0.005471 0.022251 3 H -0.002553 0.000689 -2.953499 -0.006460 0.002762 -0.051023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.790684 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 416.0 Time prior to 1st pass: 416.0 #quartets = 3.036D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7921282987 -1.16D+02 5.23D-03 6.55D-03 416.5 d= 0,ls=0.0,diis 2 -92.7937767710 -1.65D-03 4.54D-04 1.09D-04 416.6 d= 0,ls=0.0,diis 3 -92.7938013992 -2.46D-05 2.02D-04 9.35D-06 416.6 d= 0,ls=0.0,diis 4 -92.7938006247 7.74D-07 1.18D-04 1.97D-05 416.6 d= 0,ls=0.0,diis 5 -92.7938027324 -2.11D-06 2.55D-05 4.49D-07 416.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7938027909 -5.85D-08 6.99D-06 2.04D-08 416.7 d= 0,ls=0.0,diis 7 -92.7938027944 -3.51D-09 2.45D-06 7.13D-10 416.8 Total DFT energy = -92.793802794422 One electron energy = -169.514535773367 Coulomb energy = 66.436565530495 Exchange-Corr. energy = -12.433974429773 Nuclear repulsion energy = 22.718141878222 Numeric. integr. density = 13.999998594117 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432095D+01 MO Center= -4.4D-01, 2.3D-01, -2.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984641 2 N s Vector 2 Occ=2.000000D+00 E=-1.020597D+01 MO Center= 6.6D-01, -3.1D-01, -1.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984755 1 C s Vector 3 Occ=2.000000D+00 E=-9.860801D-01 MO Center= -2.3D-02, 2.2D-02, -2.8D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555596 2 N s 10 -0.191794 2 N s 11 0.185782 2 N s 3 -0.178938 1 C px 12 0.166012 2 N px 2 0.159467 1 C s Vector 4 Occ=2.000000D+00 E=-4.788672D-01 MO Center= -8.6D-02, 4.9D-02, -6.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.307909 2 N pz 20 -0.303802 3 H s 18 0.283105 2 N pz 19 -0.228158 3 H s 5 0.214658 1 C pz 6 0.171379 1 C s Vector 5 Occ=2.000000D+00 E=-4.502578D-01 MO Center= -1.5D-01, 8.5D-02, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.702505 2 N s 6 -0.542703 1 C s 12 -0.231091 2 N px 2 -0.166038 1 C s 16 -0.160813 2 N px 10 -0.156805 2 N s Vector 6 Occ=2.000000D+00 E=-3.738715D-01 MO Center= -3.4D-02, 2.8D-02, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.367952 2 N py 17 0.366546 2 N py 4 0.285927 1 C py 8 0.249045 1 C py 12 0.178227 2 N px 16 0.177546 2 N px Vector 7 Occ=2.000000D+00 E=-3.166683D-01 MO Center= 5.1D-01, -2.3D-01, -8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.655765 1 C s 3 0.352722 1 C px 16 -0.296903 2 N px 12 -0.291497 2 N px 4 -0.170217 1 C py 7 0.154559 1 C px Vector 8 Occ=0.000000D+00 E=-6.951477D-02 MO Center= 3.8D-03, 7.6D-04, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.953420 3 H s 18 0.395039 2 N pz 15 -0.342250 2 N s 9 0.294090 1 C pz 19 0.292832 3 H s 14 0.278557 2 N pz 6 -0.268082 1 C s 5 0.217689 1 C pz Vector 9 Occ=0.000000D+00 E=-1.199376D-02 MO Center= 3.1D-01, -1.4D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.682959 1 C pz 18 -0.539641 2 N pz 5 0.436769 1 C pz 14 -0.350899 2 N pz Vector 10 Occ=0.000000D+00 E= 7.061151D-03 MO Center= 2.8D-01, -1.2D-01, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578505 1 C py 17 -0.498421 2 N py 4 0.396501 1 C py 13 -0.338603 2 N py 7 0.280212 1 C px 16 -0.241419 2 N px 3 0.192054 1 C px 12 -0.164009 2 N px Vector 11 Occ=0.000000D+00 E= 3.789410D-01 MO Center= 6.6D-01, -3.1D-01, -1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.146429 2 N s 6 2.071524 1 C s 7 -1.812619 1 C px 16 -1.053382 2 N px 8 0.877002 1 C py 17 0.508912 2 N py 20 -0.403132 3 H s 12 -0.216317 2 N px 18 -0.158211 2 N pz Vector 12 Occ=0.000000D+00 E= 7.070965D-01 MO Center= 7.0D-01, -3.3D-01, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.961353 1 C py 4 0.939542 1 C py 7 -0.465640 1 C px 3 0.455070 1 C px Vector 13 Occ=0.000000D+00 E= 7.097873D-01 MO Center= 2.8D-01, -1.3D-01, -8.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.167871 3 H s 19 -0.753359 3 H s 9 0.691778 1 C pz 3 -0.560225 1 C px 5 -0.517514 1 C pz 7 0.409309 1 C px 16 -0.380974 2 N px 4 0.267031 1 C py 15 -0.262591 2 N s 8 -0.192484 1 C py Vector 14 Occ=0.000000D+00 E= 7.437626D-01 MO Center= 6.3D-01, -3.0D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.009238 1 C pz 5 -0.883847 1 C pz 3 0.523194 1 C px 16 0.373482 2 N px 6 -0.333490 1 C s 15 0.275377 2 N s 4 -0.260760 1 C py 19 0.246170 3 H s 17 -0.182312 2 N py 18 -0.169649 2 N pz Vector 15 Occ=0.000000D+00 E= 8.570990D-01 MO Center= 3.8D-01, -1.8D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.860463 3 H s 19 0.840840 3 H s 3 -0.698768 1 C px 7 0.503328 1 C px 6 0.399237 1 C s 18 -0.370157 2 N pz 4 0.336441 1 C py 12 -0.268280 2 N px 14 0.251712 2 N pz 5 -0.243435 1 C pz Vector 16 Occ=0.000000D+00 E= 1.085672D+00 MO Center= -3.4D-03, 1.2D-02, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.071001 1 C s 6 -0.936848 1 C s 18 -0.826780 2 N pz 14 0.752433 2 N pz 9 0.301740 1 C pz 20 0.216297 3 H s 19 -0.206565 3 H s 16 -0.179786 2 N px Vector 17 Occ=0.000000D+00 E= 1.094742D+00 MO Center= -4.4D-01, 2.3D-01, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.058370 2 N py 13 -0.932648 2 N py 16 0.512649 2 N px 12 -0.451752 2 N px 8 -0.416506 1 C py 7 -0.201742 1 C px center of mass -------------- x = 0.11666975 y = -0.03623234 z = -0.44155026 moments of inertia (a.u.) ------------------ 13.235281219070 13.542345327846 -1.775625664660 13.542345327846 34.671557771235 0.804577394673 -1.775625664660 0.804577394673 34.541932845973 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024483 -0.799922 -0.799922 1.575361 1 0 1 0 0.006272 0.247885 0.247885 -0.489499 1 0 0 1 -0.673489 3.377240 3.377240 -7.427969 2 2 0 0 -10.779184 -12.478248 -12.478248 14.177311 2 1 1 0 0.854264 3.840990 3.840990 -6.827715 2 1 0 1 -0.048841 -0.122572 -0.122572 0.196303 2 0 2 0 -9.426836 -6.360350 -6.360350 3.293864 2 0 1 1 0.033389 0.110401 0.110401 -0.187413 2 0 0 2 -5.898723 -8.100272 -8.100272 10.301821 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.241751 -0.579894 -0.285700 0.009992 -0.004758 0.009832 2 N -0.838845 0.426983 -0.394311 -0.020509 0.010312 0.045569 3 H -0.003234 0.000988 -2.953592 0.010517 -0.005554 -0.055401 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.793803 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 416.9 Time prior to 1st pass: 417.0 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8036137658 -1.16D+02 5.11D-03 6.24D-03 417.1 d= 0,ls=0.0,diis 2 -92.8051821276 -1.57D-03 6.22D-04 1.35D-04 417.1 d= 0,ls=0.0,diis 3 -92.8051896786 -7.55D-06 4.59D-04 1.88D-04 417.1 d= 0,ls=0.0,diis 4 -92.8052063468 -1.67D-05 1.68D-04 3.42D-05 417.2 d= 0,ls=0.0,diis 5 -92.8052102902 -3.94D-06 2.37D-05 2.47D-07 417.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8052103290 -3.88D-08 7.16D-06 2.08D-08 417.2 d= 0,ls=0.0,diis 7 -92.8052103328 -3.79D-09 2.15D-06 5.41D-10 417.3 Total DFT energy = -92.805210332804 One electron energy = -169.569666838548 Coulomb energy = 66.474940471604 Exchange-Corr. energy = -12.442704346074 Nuclear repulsion energy = 22.732220380214 Numeric. integr. density = 14.000000273683 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431571D+01 MO Center= -4.0D-01, 2.1D-01, -3.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984689 2 N s Vector 2 Occ=2.000000D+00 E=-1.020790D+01 MO Center= 6.9D-01, -3.2D-01, -6.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984707 1 C s Vector 3 Occ=2.000000D+00 E=-9.830486D-01 MO Center= 1.3D-02, 6.4D-03, -3.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567260 2 N s 10 -0.193389 2 N s 11 0.184922 2 N s 3 -0.170468 1 C px 12 0.162775 2 N px 2 0.156809 1 C s Vector 4 Occ=2.000000D+00 E=-5.005361D-01 MO Center= -1.4D-01, 7.6D-02, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.324339 1 C s 14 0.308231 2 N pz 20 -0.269794 3 H s 18 0.268190 2 N pz 15 -0.265457 2 N s 19 -0.213922 3 H s 12 0.155149 2 N px Vector 5 Occ=2.000000D+00 E=-4.350698D-01 MO Center= -5.9D-02, 4.1D-02, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.626804 2 N s 6 -0.457597 1 C s 12 -0.207028 2 N px 16 -0.162685 2 N px 14 0.152794 2 N pz Vector 6 Occ=2.000000D+00 E=-3.713819D-01 MO Center= 3.9D-04, 1.4D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.370615 2 N py 13 0.366984 2 N py 4 0.284574 1 C py 8 0.246565 1 C py 16 0.180139 2 N px 12 0.178374 2 N px Vector 7 Occ=2.000000D+00 E=-3.146632D-01 MO Center= 5.6D-01, -2.5D-01, -1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.667086 1 C s 3 0.338333 1 C px 16 -0.301554 2 N px 12 -0.291809 2 N px 4 -0.163003 1 C py Vector 8 Occ=0.000000D+00 E=-6.607112D-02 MO Center= 2.9D-01, -1.3D-01, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.837904 3 H s 9 0.512348 1 C pz 5 0.384593 1 C pz 15 -0.377074 2 N s 19 0.265074 3 H s 6 -0.186936 1 C s 18 0.152352 2 N pz Vector 9 Occ=0.000000D+00 E= 2.642799D-03 MO Center= 1.2D-01, -4.5D-02, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.668936 2 N pz 20 0.543656 3 H s 9 -0.483689 1 C pz 14 0.419153 2 N pz 15 -0.315141 2 N s 5 -0.288099 1 C pz 16 -0.156656 2 N px Vector 10 Occ=0.000000D+00 E= 6.538373D-03 MO Center= 3.2D-01, -1.4D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575663 1 C py 17 -0.496623 2 N py 4 0.399156 1 C py 13 -0.334968 2 N py 7 0.279802 1 C px 16 -0.241381 2 N px 3 0.194010 1 C px 12 -0.162810 2 N px Vector 11 Occ=0.000000D+00 E= 3.797997D-01 MO Center= 6.6D-01, -3.1D-01, -1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.100821 2 N s 6 1.997910 1 C s 7 -1.747951 1 C px 16 -1.022704 2 N px 8 0.845730 1 C py 17 0.493411 2 N py 9 -0.368083 1 C pz 18 -0.350106 2 N pz 20 -0.305207 3 H s 12 -0.205777 2 N px Vector 12 Occ=0.000000D+00 E= 7.068577D-01 MO Center= 3.0D-01, -1.4D-01, -8.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.093723 3 H s 19 -0.758954 3 H s 3 -0.627365 1 C px 9 0.553034 1 C pz 7 0.516216 1 C px 5 -0.415522 1 C pz 16 -0.374180 2 N px 4 0.300592 1 C py 8 -0.245127 1 C py 15 -0.190072 2 N s Vector 13 Occ=0.000000D+00 E= 7.093244D-01 MO Center= 7.3D-01, -3.4D-01, -5.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.961836 1 C py 4 0.938101 1 C py 7 -0.467512 1 C px 3 0.455977 1 C px Vector 14 Occ=0.000000D+00 E= 7.343330D-01 MO Center= 7.1D-01, -3.3D-01, -9.7D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.065964 1 C pz 5 -0.928544 1 C pz 3 0.457404 1 C px 7 -0.236327 1 C px 4 -0.232060 1 C py 16 0.221998 2 N px 6 -0.205090 1 C s Vector 15 Occ=0.000000D+00 E= 8.687876D-01 MO Center= 3.0D-01, -1.4D-01, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.905982 3 H s 19 0.839044 3 H s 3 -0.674416 1 C px 6 0.432080 1 C s 18 -0.407187 2 N pz 7 0.384390 1 C px 4 0.324866 1 C py 12 -0.320253 2 N px 5 -0.279746 1 C pz 14 0.262804 2 N pz Vector 16 Occ=0.000000D+00 E= 1.086952D+00 MO Center= 2.3D-01, -9.8D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.249577 1 C s 6 -1.137585 1 C s 18 -0.705022 2 N pz 14 0.621922 2 N pz 9 0.263168 1 C pz 19 -0.223849 3 H s 20 0.223659 3 H s 15 0.167058 2 N s Vector 17 Occ=0.000000D+00 E= 1.094133D+00 MO Center= -4.0D-01, 2.1D-01, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.054260 2 N py 13 -0.933327 2 N py 16 0.512428 2 N px 12 -0.453648 2 N px 8 -0.413220 1 C py 7 -0.200844 1 C px center of mass -------------- x = 0.18516891 y = -0.06451247 z = -0.45720715 moments of inertia (a.u.) ------------------ 14.248735212910 13.154223872012 -6.580490670882 13.154223872012 35.093384130120 3.115720006961 -6.580490670882 3.115720006961 33.566488687535 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.000582 -1.250268 -1.250268 2.499955 1 0 1 0 -0.007228 0.432008 0.432008 -0.871245 1 0 0 1 -0.716682 3.461248 3.461248 -7.639179 2 2 0 0 -10.731847 -12.398418 -12.398418 14.064989 2 1 1 0 0.841664 3.789829 3.789829 -6.737995 2 1 0 1 -0.423023 -1.287554 -1.287554 2.152086 2 0 2 0 -9.398078 -6.317256 -6.317256 3.236434 2 0 1 1 0.217107 0.689059 0.689059 -1.161011 2 0 0 2 -5.824954 -8.459707 -8.459707 11.094460 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.296677 -0.601151 -0.113098 0.012011 -0.005875 -0.003480 2 N -0.753728 0.390629 -0.572420 -0.035284 0.017785 0.060530 3 H -0.004014 0.001259 -2.953653 0.023273 -0.011910 -0.057049 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.805210 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 417.5 Time prior to 1st pass: 417.5 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8201862665 -1.16D+02 4.87D-03 5.78D-03 417.6 d= 0,ls=0.0,diis 2 -92.8216089726 -1.42D-03 8.73D-04 1.88D-04 417.6 d= 0,ls=0.0,diis 3 -92.8215797095 2.93D-05 6.56D-04 5.66D-04 417.7 d= 0,ls=0.0,diis 4 -92.8216389773 -5.93D-05 1.53D-04 1.97D-05 417.7 d= 0,ls=0.0,diis 5 -92.8216414232 -2.45D-06 2.57D-05 3.22D-07 417.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8216414742 -5.10D-08 6.93D-06 1.84D-08 417.8 d= 0,ls=0.0,diis 7 -92.8216414777 -3.49D-09 1.72D-06 3.34D-10 417.8 Total DFT energy = -92.821641477732 One electron energy = -169.763553277182 Coulomb energy = 66.588934649943 Exchange-Corr. energy = -12.457840575748 Nuclear repulsion energy = 22.810817725254 Numeric. integr. density = 14.000000553269 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430926D+01 MO Center= -3.4D-01, 1.8D-01, -3.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984740 2 N s Vector 2 Occ=2.000000D+00 E=-1.020719D+01 MO Center= 7.0D-01, -3.2D-01, 3.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984663 1 C s Vector 3 Occ=2.000000D+00 E=-9.769672D-01 MO Center= 5.1D-02, -7.6D-03, -3.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580565 2 N s 10 -0.195901 2 N s 11 0.185513 2 N s 3 -0.158081 1 C px 12 0.155413 2 N px 2 0.154279 1 C s Vector 4 Occ=2.000000D+00 E=-5.291673D-01 MO Center= -1.2D-01, 7.2D-02, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.340746 1 C s 14 0.322713 2 N pz 15 -0.289006 2 N s 18 0.262268 2 N pz 20 -0.240995 3 H s 19 -0.222521 3 H s Vector 5 Occ=2.000000D+00 E=-4.184201D-01 MO Center= -1.5D-02, 2.5D-02, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.568966 2 N s 6 -0.413841 1 C s 12 -0.221371 2 N px 16 -0.194002 2 N px 14 0.173578 2 N pz 18 0.163911 2 N pz 5 0.151234 1 C pz Vector 6 Occ=2.000000D+00 E=-3.682645D-01 MO Center= 3.4D-02, 2.1D-03, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.375752 2 N py 13 0.366830 2 N py 4 0.281299 1 C py 8 0.241508 1 C py 16 0.184483 2 N px 12 0.180103 2 N px Vector 7 Occ=2.000000D+00 E=-3.130457D-01 MO Center= 6.0D-01, -2.7D-01, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.682637 1 C s 3 0.308827 1 C px 16 -0.297324 2 N px 12 -0.281207 2 N px 5 0.203604 1 C pz Vector 8 Occ=0.000000D+00 E=-6.843511D-02 MO Center= 3.9D-01, -1.8D-01, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.661884 3 H s 9 0.544840 1 C pz 5 0.409801 1 C pz 15 -0.383031 2 N s 19 0.233769 3 H s 3 -0.163210 1 C px 7 -0.161505 1 C px Vector 9 Occ=0.000000D+00 E= 6.992911D-03 MO Center= 3.6D-01, -1.5D-01, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.575464 1 C py 17 -0.494422 2 N py 4 0.400853 1 C py 13 -0.329080 2 N py 7 0.282535 1 C px 16 -0.242743 2 N px 3 0.196805 1 C px 12 -0.161566 2 N px Vector 10 Occ=0.000000D+00 E= 3.702791D-02 MO Center= 8.2D-02, -3.1D-02, -8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.886903 3 H s 18 0.694677 2 N pz 15 -0.536182 2 N s 14 0.399369 2 N pz 9 -0.383673 1 C pz 16 -0.209519 2 N px 5 -0.196070 1 C pz Vector 11 Occ=0.000000D+00 E= 3.818052D-01 MO Center= 6.5D-01, -3.0D-01, 6.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.052979 2 N s 6 1.954445 1 C s 7 -1.660449 1 C px 16 -0.962339 2 N px 8 0.806133 1 C py 9 -0.618043 1 C pz 18 -0.543340 2 N pz 17 0.464482 2 N py 20 -0.270566 3 H s 12 -0.185004 2 N px Vector 12 Occ=0.000000D+00 E= 7.130718D-01 MO Center= 7.4D-01, -3.4D-01, 5.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.960576 1 C py 4 0.936098 1 C py 7 -0.471609 1 C px 3 0.459590 1 C px Vector 13 Occ=0.000000D+00 E= 7.190866D-01 MO Center= 3.6D-01, -1.6D-01, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.934933 3 H s 19 -0.701042 3 H s 3 -0.656325 1 C px 9 0.582252 1 C pz 7 0.551936 1 C px 5 -0.471896 1 C pz 16 -0.352891 2 N px 4 0.315287 1 C py 8 -0.262412 1 C py 17 0.172365 2 N py Vector 14 Occ=0.000000D+00 E= 7.301254D-01 MO Center= 7.3D-01, -3.4D-01, 7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.013089 1 C pz 5 -0.900724 1 C pz 3 0.491404 1 C px 7 -0.356513 1 C px 4 -0.254515 1 C py 8 0.189941 1 C py 16 0.151678 2 N px Vector 15 Occ=0.000000D+00 E= 8.799979D-01 MO Center= 2.2D-01, -9.9D-02, -9.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.972876 3 H s 19 0.894305 3 H s 3 -0.604463 1 C px 6 0.416512 1 C s 18 -0.404237 2 N pz 12 -0.359364 2 N px 5 -0.302446 1 C pz 4 0.292322 1 C py 7 0.276604 1 C px 14 0.252359 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089605D+00 MO Center= 4.1D-01, -1.8D-01, -8.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.367046 1 C s 6 -1.276538 1 C s 18 -0.586382 2 N pz 14 0.487867 2 N pz 19 -0.243811 3 H s 9 0.233642 1 C pz 20 0.219113 3 H s 15 0.213935 2 N s Vector 17 Occ=0.000000D+00 E= 1.093570D+00 MO Center= -3.4D-01, 1.8D-01, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049053 2 N py 13 -0.933094 2 N py 16 0.515055 2 N px 12 -0.458123 2 N px 8 -0.409160 1 C py 7 -0.200883 1 C px center of mass -------------- x = 0.25444095 y = -0.08916234 z = -0.45855835 moments of inertia (a.u.) ------------------ 16.561389587817 12.163732412074 -10.864997614667 12.163732412074 35.766227259390 5.177442986684 -10.864997614667 5.177442986684 30.996465832645 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.009579 -1.712662 -1.712662 3.434904 1 0 1 0 -0.016168 0.593913 0.593913 -1.203993 1 0 0 1 -0.779635 3.438858 3.438858 -7.657352 2 2 0 0 -10.520289 -11.972168 -11.972168 13.424047 2 1 1 0 0.767605 3.577762 3.577762 -6.387918 2 1 0 1 -0.746180 -2.304677 -2.304677 3.863173 2 0 2 0 -9.307291 -6.181190 -6.181190 3.055090 2 0 1 1 0.378819 1.208543 1.208543 -2.038267 2 0 0 2 -5.834898 -9.167815 -9.167815 12.500733 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.324334 -0.606675 0.069524 0.021032 -0.010441 -0.007783 2 N -0.643745 0.347801 -0.731501 -0.051096 0.025999 0.062015 3 H -0.004885 0.001447 -2.953993 0.030064 -0.015558 -0.054233 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.821641 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 418.0 Time prior to 1st pass: 418.0 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8375312694 -1.16D+02 4.46D-03 5.02D-03 418.9 d= 0,ls=0.0,diis 2 -92.8387276452 -1.20D-03 1.01D-03 2.23D-04 418.9 d= 0,ls=0.0,diis 3 -92.8386687492 5.89D-05 7.69D-04 8.51D-04 418.9 d= 0,ls=0.0,diis 4 -92.8387593070 -9.06D-05 1.52D-04 1.65D-05 419.0 d= 0,ls=0.0,diis 5 -92.8387614533 -2.15D-06 2.56D-05 3.50D-07 419.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8387615083 -5.51D-08 6.15D-06 1.34D-08 419.1 d= 0,ls=0.0,diis 7 -92.8387615110 -2.65D-09 1.26D-06 1.74D-10 419.1 Total DFT energy = -92.838761511001 One electron energy = -170.085241251811 Coulomb energy = 66.768862575986 Exchange-Corr. energy = -12.477330160238 Nuclear repulsion energy = 22.954947325062 Numeric. integr. density = 13.999999600011 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430320D+01 MO Center= -2.8D-01, 1.6D-01, -4.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984755 2 N s Vector 2 Occ=2.000000D+00 E=-1.020344D+01 MO Center= 6.9D-01, -3.1D-01, 1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984623 1 C s Vector 3 Occ=2.000000D+00 E=-9.696475D-01 MO Center= 8.1D-02, -1.9D-02, -3.6D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.592814 2 N s 10 -0.199193 2 N s 11 0.188212 2 N s 2 0.152437 1 C s Vector 4 Occ=2.000000D+00 E=-5.601064D-01 MO Center= -1.0D-01, 6.4D-02, -7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.339863 2 N pz 6 0.320849 1 C s 15 -0.279672 2 N s 18 0.260404 2 N pz 19 -0.235375 3 H s 20 -0.212322 3 H s 2 0.153040 1 C s Vector 5 Occ=2.000000D+00 E=-4.037661D-01 MO Center= 1.3D-02, 1.6D-02, -3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.510836 2 N s 6 -0.375969 1 C s 12 -0.246653 2 N px 16 -0.234023 2 N px 14 0.176085 2 N pz 18 0.168182 2 N pz Vector 6 Occ=2.000000D+00 E=-3.657953D-01 MO Center= 5.8D-02, -5.2D-03, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.382247 2 N py 13 0.368585 2 N py 4 0.276208 1 C py 8 0.233149 1 C py 16 0.189756 2 N px 12 0.182974 2 N px Vector 7 Occ=2.000000D+00 E=-3.115117D-01 MO Center= 6.3D-01, -2.8D-01, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.708528 1 C s 16 -0.285289 2 N px 3 0.265387 1 C px 5 0.263618 1 C pz 12 -0.262128 2 N px 9 0.155897 1 C pz Vector 8 Occ=0.000000D+00 E=-6.560850D-02 MO Center= 4.0D-01, -1.8D-01, -3.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.563152 3 H s 9 0.512319 1 C pz 15 -0.400404 2 N s 5 0.375512 1 C pz 7 -0.232836 1 C px 3 -0.231467 1 C px 19 0.216632 3 H s 16 0.187082 2 N px Vector 9 Occ=0.000000D+00 E= 9.179587D-03 MO Center= 3.8D-01, -1.6D-01, -4.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.579372 1 C py 17 -0.492111 2 N py 4 0.402255 1 C py 13 -0.321609 2 N py 7 0.287613 1 C px 16 -0.244292 2 N px 3 0.199688 1 C px 12 -0.159652 2 N px Vector 10 Occ=0.000000D+00 E= 7.117272D-02 MO Center= 1.1D-01, -4.6D-02, -1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.103371 3 H s 15 -0.723441 2 N s 18 0.692765 2 N pz 14 0.363841 2 N pz 9 -0.361504 1 C pz 16 -0.250936 2 N px 5 -0.163662 1 C pz Vector 11 Occ=0.000000D+00 E= 3.880236D-01 MO Center= 6.4D-01, -2.9D-01, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019628 2 N s 6 1.957893 1 C s 7 -1.566199 1 C px 9 -0.883913 1 C pz 16 -0.880287 2 N px 8 0.761367 1 C py 18 -0.736409 2 N pz 17 0.423556 2 N py 20 -0.308523 3 H s 14 -0.215606 2 N pz Vector 12 Occ=0.000000D+00 E= 7.181722D-01 MO Center= 7.3D-01, -3.3D-01, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.958296 1 C py 4 0.934344 1 C py 7 -0.475718 1 C px 3 0.463827 1 C px Vector 13 Occ=0.000000D+00 E= 7.283286D-01 MO Center= 7.2D-01, -3.2D-01, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.030916 1 C pz 5 0.946556 1 C pz 3 -0.408695 1 C px 7 0.364563 1 C px 4 0.220154 1 C py 20 -0.210288 3 H s 8 -0.199786 1 C py Vector 14 Occ=0.000000D+00 E= 7.472777D-01 MO Center= 4.1D-01, -1.8D-01, -3.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.782768 1 C px 20 -0.646960 3 H s 19 0.607986 3 H s 7 -0.580179 1 C px 5 0.407658 1 C pz 9 -0.409253 1 C pz 16 0.396465 2 N px 4 -0.381144 1 C py 8 0.280545 1 C py 18 0.212464 2 N pz Vector 15 Occ=0.000000D+00 E= 8.835442D-01 MO Center= 1.3D-01, -5.9D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.031540 3 H s 19 0.996295 3 H s 3 -0.494153 1 C px 12 -0.366579 2 N px 6 0.341992 1 C s 18 -0.339206 2 N pz 5 -0.291955 1 C pz 4 0.239982 1 C py 14 0.229637 2 N pz 7 0.194759 1 C px Vector 16 Occ=0.000000D+00 E= 1.092727D+00 MO Center= -2.8D-01, 1.6D-01, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.045222 2 N py 13 -0.932503 2 N py 16 0.518874 2 N px 12 -0.462917 2 N px 8 -0.407051 1 C py 7 -0.202069 1 C px Vector 17 Occ=0.000000D+00 E= 1.097980D+00 MO Center= 5.1D-01, -2.2D-01, 3.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.461319 1 C s 6 -1.329826 1 C s 18 -0.478301 2 N pz 14 0.344951 2 N pz 19 -0.259009 3 H s 15 0.219812 2 N s 20 0.205925 3 H s 9 0.193035 1 C pz center of mass -------------- x = 0.30495919 y = -0.10656776 z = -0.43299164 moments of inertia (a.u.) ------------------ 20.011934934383 10.539280192685 -14.183991446221 10.539280192685 36.655378149000 6.769313561111 -14.183991446221 6.769313561111 26.860261880664 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.003741 -2.056464 -2.056464 4.116670 1 0 1 0 -0.017519 0.710701 0.710701 -1.438922 1 0 0 1 -0.858667 3.226630 3.226630 -7.311926 2 2 0 0 -10.185507 -11.158515 -11.158515 12.131522 2 1 1 0 0.641196 3.174755 3.174755 -5.708313 2 1 0 1 -0.974938 -3.145521 -3.145521 5.316104 2 0 2 0 -9.168692 -5.938069 -5.938069 2.707446 2 0 1 1 0.491948 1.627670 1.627670 -2.763393 2 0 0 2 -5.940366 -10.126129 -10.126129 14.311892 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.302698 -0.588982 0.273168 0.029349 -0.014629 -0.003243 2 N -0.527711 0.299056 -0.856690 -0.059423 0.030395 0.049156 3 H -0.005545 0.001576 -2.954107 0.030073 -0.015767 -0.045914 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.09 | ---------------------------------------- | WALL | 0.00 | 0.17 | ---------------------------------------- string: finished bead 14 energy= -92.838762 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 419.5 Time prior to 1st pass: 419.5 #quartets = 3.035D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601443 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8521910345 -1.16D+02 3.89D-03 4.00D-03 419.8 d= 0,ls=0.0,diis 2 -92.8531110266 -9.20D-04 9.39D-04 1.92D-04 419.8 d= 0,ls=0.0,diis 3 -92.8530581562 5.29D-05 7.19D-04 7.42D-04 419.9 d= 0,ls=0.0,diis 4 -92.8531367024 -7.85D-05 1.46D-04 1.49D-05 419.9 d= 0,ls=0.0,diis 5 -92.8531386626 -1.96D-06 2.28D-05 2.86D-07 420.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8531387068 -4.42D-08 5.13D-06 8.92D-09 420.0 d= 0,ls=0.0,diis 7 -92.8531387086 -1.82D-09 8.65D-07 8.45D-11 420.0 Total DFT energy = -92.853138708648 One electron energy = -170.545471901308 Coulomb energy = 67.017358691919 Exchange-Corr. energy = -12.498667159766 Nuclear repulsion energy = 23.173641660507 Numeric. integr. density = 13.999999454283 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429844D+01 MO Center= -2.2D-01, 1.3D-01, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984726 2 N s Vector 2 Occ=2.000000D+00 E=-1.019681D+01 MO Center= 6.4D-01, -2.9D-01, 2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984585 1 C s Vector 3 Occ=2.000000D+00 E=-9.634773D-01 MO Center= 9.9D-02, -2.6D-02, -3.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.600984 2 N s 10 -0.202652 2 N s 11 0.192635 2 N s 2 0.152184 1 C s Vector 4 Occ=2.000000D+00 E=-5.888448D-01 MO Center= -8.2D-02, 5.7D-02, -7.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.355415 2 N pz 6 0.287293 1 C s 15 -0.265699 2 N s 18 0.261871 2 N pz 19 -0.246041 3 H s 20 -0.187687 3 H s 2 0.150645 1 C s Vector 5 Occ=2.000000D+00 E=-3.921684D-01 MO Center= 2.2D-02, 1.4D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.445752 2 N s 6 -0.329843 1 C s 12 -0.277833 2 N px 16 -0.277407 2 N px 14 0.166013 2 N pz 18 0.160423 2 N pz 3 -0.157819 1 C px Vector 6 Occ=2.000000D+00 E=-3.652387D-01 MO Center= 6.7D-02, -7.3D-03, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.388566 2 N py 13 0.371831 2 N py 4 0.270750 1 C py 8 0.222314 1 C py 16 0.194799 2 N px 12 0.186409 2 N px Vector 7 Occ=2.000000D+00 E=-3.097685D-01 MO Center= 6.3D-01, -2.8D-01, 3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.742677 1 C s 5 0.308071 1 C pz 16 -0.261543 2 N px 12 -0.234558 2 N px 3 0.215357 1 C px 9 0.170972 1 C pz Vector 8 Occ=0.000000D+00 E=-5.601691D-02 MO Center= 3.6D-01, -1.5D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.528968 3 H s 9 0.457938 1 C pz 15 -0.421618 2 N s 5 0.313355 1 C pz 7 -0.298395 1 C px 3 -0.289653 1 C px 16 0.240431 2 N px 19 0.206629 3 H s 12 0.165312 2 N px 8 0.158871 1 C py Vector 9 Occ=0.000000D+00 E= 1.417286D-02 MO Center= 3.8D-01, -1.6D-01, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.587753 1 C py 17 -0.491705 2 N py 4 0.403108 1 C py 13 -0.314009 2 N py 7 0.294656 1 C px 16 -0.246503 2 N px 3 0.202088 1 C px 12 -0.157420 2 N px Vector 10 Occ=0.000000D+00 E= 9.523993D-02 MO Center= 1.3D-01, -5.7D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.239073 3 H s 15 -0.858597 2 N s 18 0.675377 2 N pz 9 -0.362778 1 C pz 14 0.330249 2 N pz 16 -0.278908 2 N px 5 -0.161816 1 C pz 17 0.153508 2 N py Vector 11 Occ=0.000000D+00 E= 3.980899D-01 MO Center= 6.3D-01, -2.8D-01, 2.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.026173 2 N s 6 2.010522 1 C s 7 -1.458531 1 C px 9 -1.171270 1 C pz 18 -0.911966 2 N pz 16 -0.781420 2 N px 8 0.707467 1 C py 20 -0.380222 3 H s 17 0.373267 2 N py 14 -0.235011 2 N pz Vector 12 Occ=0.000000D+00 E= 7.237729D-01 MO Center= 6.8D-01, -3.0D-01, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.955319 1 C py 4 0.932882 1 C py 7 -0.478924 1 C px 3 0.467676 1 C px Vector 13 Occ=0.000000D+00 E= 7.277528D-01 MO Center= 6.7D-01, -3.0D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.914664 1 C pz 5 0.895674 1 C pz 7 0.492199 1 C px 3 -0.487546 1 C px 8 -0.265281 1 C py 4 0.262564 1 C py 18 0.151380 2 N pz Vector 14 Occ=0.000000D+00 E= 7.860197D-01 MO Center= 4.8D-01, -2.1D-01, 6.5D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.829723 1 C px 5 0.592218 1 C pz 7 -0.493781 1 C px 16 0.475644 2 N px 6 -0.467549 1 C s 18 0.420824 2 N pz 4 -0.403962 1 C py 9 -0.371791 1 C pz 19 0.346370 3 H s 20 -0.243795 3 H s Vector 15 Occ=0.000000D+00 E= 8.731929D-01 MO Center= 3.0D-02, -1.1D-02, -1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.136331 3 H s 20 -1.076797 3 H s 12 -0.333809 2 N px 3 -0.291323 1 C px 2 0.232619 1 C s 14 0.227447 2 N pz 18 -0.191633 2 N pz 9 -0.186187 1 C pz 13 0.171955 2 N py 5 -0.162531 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091944D+00 MO Center= -2.2D-01, 1.3D-01, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.044714 2 N py 13 -0.931682 2 N py 16 0.523746 2 N px 12 -0.467079 2 N px 8 -0.409816 1 C py 7 -0.205451 1 C px Vector 17 Occ=0.000000D+00 E= 1.108965D+00 MO Center= 9.7D-02, -2.0D-02, -1.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.216233 1 C s 16 -0.822523 2 N px 6 -0.576440 1 C s 12 0.568406 2 N px 17 0.404450 2 N py 18 -0.390178 2 N pz 13 -0.280898 2 N py 9 -0.236044 1 C pz 14 0.200479 2 N pz center of mass -------------- x = 0.32331869 y = -0.11095618 z = -0.37727923 moments of inertia (a.u.) ------------------ 24.186094989715 8.397606817017 -15.978879327190 8.397606817017 37.526833312950 7.602739938171 -15.978879327190 7.602739938171 21.452512704703 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010395 -2.187422 -2.187422 4.364448 1 0 1 0 -0.013930 0.742060 0.742060 -1.498051 1 0 0 1 -0.944851 2.807315 2.807315 -6.559480 2 2 0 0 -9.795032 -9.952441 -9.952441 10.109851 2 1 1 0 0.488939 2.586042 2.586042 -4.683145 2 1 0 1 -1.076602 -3.713088 -3.713088 6.349574 2 0 2 0 -9.010050 -5.602084 -5.602084 2.194119 2 0 1 1 0.537965 1.888057 1.888057 -3.238150 2 0 0 2 -6.121212 -11.218568 -11.218568 16.315925 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.216756 -0.541253 0.491607 0.029100 -0.014530 0.002906 2 N -0.418646 0.249681 -0.936403 -0.054641 0.028057 0.032763 3 H -0.005561 0.001704 -2.954303 0.025541 -0.013527 -0.035669 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.853139 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 420.2 Time prior to 1st pass: 420.2 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300294 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601433 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8629614761 -1.16D+02 3.23D-03 2.89D-03 420.7 d= 0,ls=0.0,diis 2 -92.8636051508 -6.44D-04 7.60D-04 1.29D-04 420.8 d= 0,ls=0.0,diis 3 -92.8635727257 3.24D-05 5.83D-04 4.73D-04 420.8 d= 0,ls=0.0,diis 4 -92.8636221691 -4.94D-05 1.27D-04 1.14D-05 420.9 d= 0,ls=0.0,diis 5 -92.8636236685 -1.50D-06 1.82D-05 1.85D-07 420.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8636236966 -2.80D-08 4.10D-06 5.69D-09 421.0 d= 0,ls=0.0,diis 7 -92.8636236977 -1.17D-09 5.72D-07 3.95D-11 421.1 Total DFT energy = -92.863623697749 One electron energy = -170.979537889092 Coulomb energy = 67.248950609709 Exchange-Corr. energy = -12.516087252074 Nuclear repulsion energy = 23.383050833708 Numeric. integr. density = 13.999999021072 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429555D+01 MO Center= -1.8D-01, 1.1D-01, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.018981D+01 MO Center= 5.6D-01, -2.4D-01, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984563 1 C s Vector 3 Occ=2.000000D+00 E=-9.583127D-01 MO Center= 9.4D-02, -2.5D-02, -3.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605153 2 N s 10 -0.205592 2 N s 11 0.197334 2 N s 2 0.153029 1 C s Vector 4 Occ=2.000000D+00 E=-6.119292D-01 MO Center= -7.3D-02, 5.1D-02, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.367736 2 N pz 18 0.266089 2 N pz 15 -0.256606 2 N s 6 0.254668 1 C s 19 -0.252571 3 H s 20 -0.169196 3 H s Vector 5 Occ=2.000000D+00 E=-3.837604D-01 MO Center= 1.0D-02, 1.9D-02, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.375497 2 N s 16 -0.317807 2 N px 12 -0.309492 2 N px 6 -0.276957 1 C s 3 -0.182610 1 C px 17 0.163155 2 N py 13 0.159015 2 N py 7 -0.152010 1 C px Vector 6 Occ=2.000000D+00 E=-3.657578D-01 MO Center= 5.5D-02, -3.3D-03, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.393839 2 N py 13 0.375338 2 N py 4 0.266049 1 C py 8 0.211896 1 C py 16 0.198871 2 N px 12 0.189529 2 N px Vector 7 Occ=2.000000D+00 E=-3.079063D-01 MO Center= 5.8D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.774451 1 C s 5 0.336150 1 C pz 16 -0.227059 2 N px 12 -0.200546 2 N px 15 -0.199423 2 N s 9 0.177248 1 C pz 3 0.164664 1 C px Vector 8 Occ=0.000000D+00 E=-4.198887D-02 MO Center= 2.8D-01, -1.2D-01, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.531228 3 H s 15 -0.438936 2 N s 9 0.394203 1 C pz 7 -0.357792 1 C px 3 -0.333343 1 C px 16 0.286822 2 N px 5 0.237918 1 C pz 19 0.197944 3 H s 12 0.190044 2 N px 8 0.188105 1 C py Vector 9 Occ=0.000000D+00 E= 1.991168D-02 MO Center= 3.4D-01, -1.4D-01, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.597016 1 C py 17 -0.492431 2 N py 4 0.403606 1 C py 13 -0.307569 2 N py 7 0.301465 1 C px 16 -0.248654 2 N px 3 0.203802 1 C px 12 -0.155307 2 N px Vector 10 Occ=0.000000D+00 E= 1.074543D-01 MO Center= 1.2D-01, -5.6D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.310652 3 H s 15 -0.933220 2 N s 18 0.648915 2 N pz 9 -0.348065 1 C pz 14 0.301533 2 N pz 16 -0.297569 2 N px 5 -0.170723 1 C pz 17 0.162501 2 N py 7 0.161378 1 C px Vector 11 Occ=0.000000D+00 E= 4.066587D-01 MO Center= 5.7D-01, -2.5D-01, 4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.074357 1 C s 15 -2.055417 2 N s 9 -1.460110 1 C pz 7 -1.298835 1 C px 18 -1.059518 2 N pz 16 -0.662288 2 N px 8 0.628303 1 C py 20 -0.438798 3 H s 17 0.314434 2 N py 14 -0.238285 2 N pz Vector 12 Occ=0.000000D+00 E= 7.260659D-01 MO Center= 5.7D-01, -2.5D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.856410 1 C pz 9 -0.776620 1 C pz 7 0.575858 1 C px 3 -0.527368 1 C px 8 -0.305444 1 C py 4 0.282464 1 C py 19 -0.208581 3 H s 18 0.199102 2 N pz Vector 13 Occ=0.000000D+00 E= 7.288503D-01 MO Center= 5.9D-01, -2.6D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.952365 1 C py 4 0.931838 1 C py 7 -0.480906 1 C px 3 0.470541 1 C px Vector 14 Occ=0.000000D+00 E= 8.005338D-01 MO Center= 4.7D-01, -2.1D-01, 7.6D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.819084 1 C px 5 0.618032 1 C pz 6 -0.587593 1 C s 18 0.511261 2 N pz 20 0.491527 3 H s 7 -0.475683 1 C px 16 0.465818 2 N px 4 -0.401939 1 C py 19 -0.376753 3 H s 15 0.272776 2 N s Vector 15 Occ=0.000000D+00 E= 8.759617D-01 MO Center= 2.6D-02, -2.6D-03, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.106598 3 H s 20 -0.881516 3 H s 6 -0.423454 1 C s 9 -0.362141 1 C pz 2 0.337213 1 C s 5 0.313457 1 C pz 14 0.282686 2 N pz 12 -0.271016 2 N px 16 0.240801 2 N px 18 0.197937 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091157D+00 MO Center= -1.8D-01, 1.1D-01, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.046147 2 N py 13 -0.930945 2 N py 16 0.528259 2 N px 12 -0.470087 2 N px 8 -0.415031 1 C py 7 -0.209572 1 C px Vector 17 Occ=0.000000D+00 E= 1.102836D+00 MO Center= -2.0D-01, 1.2D-01, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.060371 2 N px 12 -0.822900 2 N px 2 -0.707840 1 C s 17 -0.531209 2 N py 9 0.444046 1 C pz 13 0.413486 2 N py 15 0.234083 2 N s 18 0.224311 2 N pz 19 -0.161370 3 H s 5 -0.156891 1 C pz center of mass -------------- x = 0.28960601 y = -0.09736237 z = -0.30435700 moments of inertia (a.u.) ------------------ 28.735231135469 6.062944111094 -16.020680228240 6.062944111094 38.422702605859 7.602602328150 -16.020680228240 7.602602328150 15.523601258504 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.013600 -1.961248 -1.961248 3.908896 1 0 1 0 -0.012426 0.650958 0.650958 -1.314342 1 0 0 1 -1.022696 2.275971 2.275971 -5.574638 2 2 0 0 -9.411641 -8.423486 -8.423486 7.435330 2 1 1 0 0.336230 1.874204 1.874204 -3.412178 2 1 0 1 -1.056134 -3.942034 -3.942034 6.827934 2 0 2 0 -8.865464 -5.226228 -5.226228 1.586991 2 0 1 1 0.521777 1.962608 1.962608 -3.403440 2 0 0 2 -6.354967 -12.421684 -12.421684 18.488400 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.050449 -0.462440 0.708650 0.024071 -0.012019 0.007223 2 N -0.341140 0.208355 -0.981726 -0.044322 0.022768 0.020539 3 H -0.005818 0.001814 -2.954453 0.020251 -0.010750 -0.027762 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.28 | ---------------------------------------- string: finished bead 16 energy= -92.863624 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 421.8 Time prior to 1st pass: 421.8 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300275 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 6405275 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8708588173 -1.16D+02 2.59D-03 1.93D-03 422.3 d= 0,ls=0.0,diis 2 -92.8712744754 -4.16D-04 5.85D-04 7.80D-05 422.4 d= 0,ls=0.0,diis 3 -92.8712568270 1.76D-05 4.47D-04 2.70D-04 422.5 d= 0,ls=0.0,diis 4 -92.8712847965 -2.80D-05 1.02D-04 7.24D-06 422.5 d= 0,ls=0.0,diis 5 -92.8712857436 -9.47D-07 1.35D-05 1.02D-07 422.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8712857588 -1.52D-08 3.12D-06 3.48D-09 422.9 d= 0,ls=0.0,diis 7 -92.8712857595 -6.96D-10 3.71D-07 1.78D-11 423.1 Total DFT energy = -92.871285759476 One electron energy = -171.330655587960 Coulomb energy = 67.435325761140 Exchange-Corr. energy = -12.529003247472 Nuclear repulsion energy = 23.553047314817 Numeric. integr. density = 13.999999651362 Total iterative time = 1.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429402D+01 MO Center= -1.4D-01, 9.0D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018371D+01 MO Center= 4.4D-01, -1.9D-01, 4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984563 1 C s Vector 3 Occ=2.000000D+00 E=-9.537649D-01 MO Center= 7.9D-02, -2.0D-02, -3.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607367 2 N s 10 -0.207949 2 N s 11 0.201544 2 N s 5 -0.163496 1 C pz 2 0.154156 1 C s Vector 4 Occ=2.000000D+00 E=-6.301392D-01 MO Center= -6.4D-02, 4.5D-02, -8.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.376378 2 N pz 18 0.271991 2 N pz 19 -0.256187 3 H s 15 -0.251130 2 N s 6 0.225983 1 C s 20 -0.154994 3 H s Vector 5 Occ=2.000000D+00 E=-3.774917D-01 MO Center= -1.9D-03, 2.3D-02, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.351188 2 N px 12 0.336994 2 N px 15 -0.299727 2 N s 6 0.219960 1 C s 3 0.206659 1 C px 17 -0.181263 2 N py 13 -0.174032 2 N py 7 0.166223 1 C px Vector 6 Occ=2.000000D+00 E=-3.665429D-01 MO Center= 3.9D-02, 2.1D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.397670 2 N py 13 0.378055 2 N py 4 0.261853 1 C py 8 0.202671 1 C py 16 0.203047 2 N px 12 0.193031 2 N px Vector 7 Occ=2.000000D+00 E=-3.061145D-01 MO Center= 4.8D-01, -2.1D-01, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.800480 1 C s 5 0.350390 1 C pz 15 -0.252723 2 N s 16 -0.184207 2 N px 9 0.178644 1 C pz 12 -0.161314 2 N px 1 -0.153358 1 C s Vector 8 Occ=0.000000D+00 E=-2.474038D-02 MO Center= 2.1D-01, -8.4D-02, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.546903 3 H s 15 -0.448566 2 N s 7 -0.411686 1 C px 3 -0.360738 1 C px 16 0.329251 2 N px 9 0.325144 1 C pz 8 0.215639 1 C py 12 0.210878 2 N px 4 0.186845 1 C py 19 0.186205 3 H s Vector 9 Occ=0.000000D+00 E= 2.514046D-02 MO Center= 2.8D-01, -1.2D-01, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.604523 1 C py 17 -0.492731 2 N py 4 0.403461 1 C py 7 0.308664 1 C px 13 -0.301938 2 N py 16 -0.251583 2 N px 3 0.206003 1 C px 12 -0.154167 2 N px Vector 10 Occ=0.000000D+00 E= 1.104193D-01 MO Center= 1.0D-01, -4.7D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.342641 3 H s 15 -0.966247 2 N s 18 0.622713 2 N pz 9 -0.301711 1 C pz 16 -0.302138 2 N px 14 0.276045 2 N pz 7 0.226798 1 C px 5 -0.180028 1 C pz 17 0.164680 2 N py Vector 11 Occ=0.000000D+00 E= 4.120269D-01 MO Center= 4.7D-01, -2.1D-01, 5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.133511 1 C s 15 -2.091794 2 N s 9 -1.719934 1 C pz 18 -1.179150 2 N pz 7 -1.078905 1 C px 16 -0.528460 2 N px 8 0.522123 1 C py 20 -0.477654 3 H s 17 0.250112 2 N py 14 -0.231031 2 N pz Vector 12 Occ=0.000000D+00 E= 7.197809D-01 MO Center= 4.3D-01, -1.9D-01, 1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.854626 1 C pz 9 -0.602163 1 C pz 7 0.544630 1 C px 3 -0.459480 1 C px 19 -0.436178 3 H s 20 0.357714 3 H s 18 0.300262 2 N pz 8 -0.288154 1 C py 4 0.248898 1 C py 6 -0.172065 1 C s Vector 13 Occ=0.000000D+00 E= 7.331761D-01 MO Center= 4.7D-01, -2.1D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.948522 1 C py 4 0.929945 1 C py 7 -0.484309 1 C px 3 0.474824 1 C px Vector 14 Occ=0.000000D+00 E= 7.723817D-01 MO Center= 3.4D-01, -1.5D-01, -1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.783618 1 C px 20 0.714401 3 H s 19 -0.631296 3 H s 7 -0.600784 1 C px 6 -0.406886 1 C s 4 -0.393984 1 C py 18 0.390958 2 N pz 5 0.366363 1 C pz 16 0.331738 2 N px 8 0.309405 1 C py Vector 15 Occ=0.000000D+00 E= 9.149790D-01 MO Center= 1.7D-01, -6.5D-02, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.882795 1 C s 19 -0.857232 3 H s 5 -0.604570 1 C pz 20 0.539902 3 H s 2 -0.484330 1 C s 18 -0.419760 2 N pz 16 -0.372580 2 N px 3 -0.343036 1 C px 9 0.319683 1 C pz 14 -0.303669 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090336D+00 MO Center= -1.4D-01, 9.0D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.046754 2 N py 13 -0.929193 2 N py 16 0.534466 2 N px 12 -0.474440 2 N px 8 -0.419987 1 C py 7 -0.214443 1 C px Vector 17 Occ=0.000000D+00 E= 1.097264D+00 MO Center= -1.9D-01, 1.2D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.040950 2 N px 12 -0.859699 2 N px 2 -0.579191 1 C s 17 -0.529125 2 N py 13 0.437743 2 N py 9 0.424364 1 C pz 15 0.191697 2 N s 5 -0.185861 1 C pz 7 -0.167843 1 C px center of mass -------------- x = 0.23318173 y = -0.07477228 z = -0.23146682 moments of inertia (a.u.) ------------------ 33.109755478315 3.870004044314 -14.380519986169 3.870004044314 39.298147648748 6.820118565235 -14.380519986169 6.820118565235 9.912313978786 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010630 -1.578664 -1.578664 3.146699 1 0 1 0 -0.012761 0.498223 0.498223 -1.009207 1 0 0 1 -1.087965 1.751116 1.751116 -4.590198 2 2 0 0 -9.080212 -6.919818 -6.919818 4.759423 2 1 1 0 0.203631 1.187021 1.187021 -2.170411 2 1 0 1 -0.922708 -3.696148 -3.696148 6.469589 2 0 2 0 -8.747192 -4.876819 -4.876819 1.006445 2 0 1 1 0.453284 1.815979 1.815979 -3.178674 2 0 0 2 -6.583687 -13.629963 -13.629963 20.676238 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.841268 -0.366327 0.900686 0.017987 -0.009023 0.009622 2 N -0.270712 0.169567 -1.005691 -0.033176 0.017158 0.013088 3 H -0.005927 0.001787 -2.954476 0.015189 -0.008135 -0.022710 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.08 | ---------------------------------------- | WALL | 0.00 | 0.19 | ---------------------------------------- string: finished bead 17 energy= -92.871286 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 423.6 Time prior to 1st pass: 423.6 #quartets = 3.071D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300245 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601159 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8771455567 -1.17D+02 1.83D-03 1.00D-03 424.0 d= 0,ls=0.0,diis 2 -92.8773543767 -2.09D-04 3.73D-04 3.27D-05 424.0 d= 0,ls=0.0,diis 3 -92.8773485849 5.79D-06 2.81D-04 1.00D-04 424.0 d= 0,ls=0.0,diis 4 -92.8773588834 -1.03D-05 7.04D-05 3.46D-06 424.1 d= 0,ls=0.0,diis 5 -92.8773593287 -4.45D-07 8.17D-06 3.80D-08 424.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8773593342 -5.50D-09 2.03D-06 1.69D-09 424.2 d= 0,ls=0.0,diis 7 -92.8773593345 -3.10D-10 2.07D-07 5.99D-12 424.3 Total DFT energy = -92.877359334518 One electron energy = -171.659186262999 Coulomb energy = 67.607331237683 Exchange-Corr. energy = -12.540927650513 Nuclear repulsion energy = 23.715423341311 Numeric. integr. density = 14.000000579791 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429302D+01 MO Center= -8.4D-02, 5.9D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017856D+01 MO Center= 3.4D-01, -1.5D-01, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984588 1 C s Vector 3 Occ=2.000000D+00 E=-9.501934D-01 MO Center= 7.7D-02, -2.0D-02, -2.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609446 2 N s 10 -0.210008 2 N s 11 0.205218 2 N s 5 -0.177495 1 C pz 2 0.154987 1 C s Vector 4 Occ=2.000000D+00 E=-6.462988D-01 MO Center= -3.7D-02, 3.0D-02, -8.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.382110 2 N pz 18 0.278495 2 N pz 19 -0.258716 3 H s 15 -0.245567 2 N s 6 0.199961 1 C s Vector 5 Occ=2.000000D+00 E=-3.727556D-01 MO Center= 1.3D-02, 1.4D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.377179 2 N px 12 0.358995 2 N px 3 0.228652 1 C px 15 -0.209825 2 N s 17 -0.196872 2 N py 13 -0.187434 2 N py 7 0.176168 1 C px 6 0.152949 1 C s Vector 6 Occ=2.000000D+00 E=-3.676027D-01 MO Center= 4.4D-02, -2.2D-03, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.400433 2 N py 13 0.380009 2 N py 4 0.257972 1 C py 16 0.207495 2 N px 12 0.196912 2 N px 8 0.194339 1 C py Vector 7 Occ=2.000000D+00 E=-3.044735D-01 MO Center= 3.9D-01, -1.6D-01, 8.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.822428 1 C s 5 0.353585 1 C pz 15 -0.298339 2 N s 9 0.176816 1 C pz 1 -0.161142 1 C s Vector 8 Occ=0.000000D+00 E=-2.596433D-03 MO Center= 1.6D-01, -5.9D-02, -7.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.547360 3 H s 7 -0.468277 1 C px 15 -0.435736 2 N s 16 0.380695 2 N px 3 -0.374657 1 C px 9 0.253571 1 C pz 8 0.246647 1 C py 12 0.234604 2 N px 4 0.195499 1 C py 17 -0.194565 2 N py Vector 9 Occ=0.000000D+00 E= 2.976389D-02 MO Center= 2.3D-01, -9.1D-02, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610466 1 C py 17 -0.492604 2 N py 4 0.402811 1 C py 7 0.316329 1 C px 13 -0.296778 2 N py 16 -0.255256 2 N px 3 0.208728 1 C px 12 -0.153783 2 N px Vector 10 Occ=0.000000D+00 E= 1.059379D-01 MO Center= 7.2D-02, -3.4D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.366473 3 H s 15 -0.986392 2 N s 18 0.610464 2 N pz 16 -0.272739 2 N px 7 0.264842 1 C px 14 0.253257 2 N pz 9 -0.218062 1 C pz 5 -0.184656 1 C pz 17 0.150950 2 N py Vector 11 Occ=0.000000D+00 E= 4.148367D-01 MO Center= 3.7D-01, -1.6D-01, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.191530 1 C s 15 -2.131056 2 N s 9 -1.935047 1 C pz 18 -1.275850 2 N pz 7 -0.809724 1 C px 20 -0.508242 3 H s 8 0.389079 1 C py 16 -0.390392 2 N px 14 -0.216988 2 N pz 17 0.182181 2 N py Vector 12 Occ=0.000000D+00 E= 6.994792D-01 MO Center= 2.7D-01, -1.2D-01, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.834760 1 C pz 19 -0.754462 3 H s 20 0.752947 3 H s 18 0.421389 2 N pz 9 -0.380541 1 C pz 2 -0.274318 1 C s 6 -0.263442 1 C s 7 0.262155 1 C px 15 0.200438 2 N s 16 0.179497 2 N px Vector 13 Occ=0.000000D+00 E= 7.368053D-01 MO Center= 3.6D-01, -1.5D-01, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.943854 1 C py 4 0.927194 1 C py 7 -0.489085 1 C px 3 0.480452 1 C px Vector 14 Occ=0.000000D+00 E= 7.487364D-01 MO Center= 3.1D-01, -1.3D-01, 3.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.884985 1 C px 7 -0.832757 1 C px 20 0.473963 3 H s 4 -0.458380 1 C py 8 0.436110 1 C py 19 -0.398716 3 H s 9 0.291401 1 C pz 6 -0.195429 1 C s 18 0.186201 2 N pz 16 0.181538 2 N px Vector 15 Occ=0.000000D+00 E= 9.561424D-01 MO Center= 2.4D-01, -9.6D-02, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174730 1 C s 5 -0.713122 1 C pz 2 -0.704314 1 C s 19 -0.687785 3 H s 18 -0.482565 2 N pz 15 -0.347721 2 N s 16 -0.346405 2 N px 20 0.335900 3 H s 14 -0.293347 2 N pz 3 -0.288425 1 C px Vector 16 Occ=0.000000D+00 E= 1.089484D+00 MO Center= -8.4D-02, 5.9D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.046356 2 N py 13 -0.926542 2 N py 16 0.542200 2 N px 12 -0.480115 2 N px 8 -0.424478 1 C py 7 -0.219956 1 C px Vector 17 Occ=0.000000D+00 E= 1.092984D+00 MO Center= -1.4D-01, 9.2D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.029792 2 N px 12 -0.885633 2 N px 17 -0.532758 2 N py 13 0.458487 2 N py 2 -0.450046 1 C s 9 0.340786 1 C pz 7 -0.288829 1 C px 5 -0.177415 1 C pz 8 0.155038 1 C py center of mass -------------- x = 0.20581694 y = -0.06413514 z = -0.17600176 moments of inertia (a.u.) ------------------ 36.691892756643 2.036169040156 -11.429002918452 2.036169040156 39.998421581199 5.359182981025 -11.429002918452 5.359182981025 5.247770719382 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024541 -1.400707 -1.400707 2.776873 1 0 1 0 -0.005250 0.430084 0.430084 -0.865418 1 0 0 1 -1.139870 1.350683 1.350683 -3.841235 2 2 0 0 -8.825990 -5.768322 -5.768322 2.710653 2 1 1 0 0.103666 0.650001 0.650001 -1.196336 2 1 0 1 -0.700514 -2.967234 -2.967234 5.233955 2 0 2 0 -8.651065 -4.595955 -4.595955 0.540845 2 0 1 1 0.340531 1.435119 1.435119 -2.529708 2 0 0 2 -6.752363 -14.680455 -14.680455 22.608548 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.649729 -0.274908 1.045375 0.011622 -0.005869 0.009703 2 N -0.159344 0.111737 -1.022675 -0.021311 0.011151 0.006869 3 H -0.006090 0.001869 -2.954767 0.009689 -0.005282 -0.016572 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 18 energy= -92.877359 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 424.7 Time prior to 1st pass: 424.7 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300212 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600987 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816226525 -1.17D+02 1.07D-03 3.62D-04 425.0 d= 0,ls=0.0,diis 2 -92.8816956998 -7.30D-05 1.31D-04 5.43D-06 425.1 d= 0,ls=0.0,diis 3 -92.8816964184 -7.19D-07 8.34D-05 3.44D-06 425.1 d= 0,ls=0.0,diis 4 -92.8816965960 -1.78D-07 4.05D-05 2.09D-06 425.2 d= 0,ls=0.0,diis 5 -92.8816968268 -2.31D-07 3.13D-06 4.24D-09 425.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816968275 -7.35D-10 6.65D-07 2.66D-10 425.3 d= 0,ls=0.0,diis 7 -92.8816968276 -3.78D-11 1.35D-07 3.23D-12 425.3 Total DFT energy = -92.881696827558 One electron energy = -172.132985259203 Coulomb energy = 67.850323400134 Exchange-Corr. energy = -12.557896824659 Nuclear repulsion energy = 23.958861856170 Numeric. integr. density = 14.000001142881 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429163D+01 MO Center= 1.6D-02, 8.7D-03, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017321D+01 MO Center= 2.7D-01, -1.1D-01, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.502301D-01 MO Center= 1.0D-01, -3.5D-02, -2.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611843 2 N s 10 -0.211809 2 N s 11 0.208018 2 N s 5 -0.187814 1 C pz 2 0.155734 1 C s Vector 4 Occ=2.000000D+00 E=-6.607806D-01 MO Center= 1.9D-02, 1.7D-03, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386418 2 N pz 18 0.283271 2 N pz 19 -0.261497 3 H s 15 -0.240250 2 N s 6 0.177197 1 C s Vector 5 Occ=2.000000D+00 E=-3.711401D-01 MO Center= 7.5D-02, -1.7D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.390075 2 N px 12 0.370437 2 N px 3 0.243479 1 C px 17 -0.216257 2 N py 13 -0.205387 2 N py 7 0.179329 1 C px Vector 6 Occ=2.000000D+00 E=-3.701568D-01 MO Center= 9.1D-02, -2.6D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.397467 2 N py 13 0.377373 2 N py 4 0.252520 1 C py 16 0.219109 2 N px 12 0.208032 2 N px 8 0.184693 1 C py Vector 7 Occ=2.000000D+00 E=-3.021969D-01 MO Center= 3.1D-01, -1.3D-01, 8.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840506 1 C s 5 0.351593 1 C pz 15 -0.332156 2 N s 9 0.173617 1 C pz 1 -0.166926 1 C s Vector 8 Occ=0.000000D+00 E= 2.560448D-02 MO Center= 1.6D-01, -5.9D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.547071 1 C px 16 -0.454700 2 N px 20 -0.422189 3 H s 3 0.382564 1 C px 15 0.320620 2 N s 8 -0.304730 1 C py 12 -0.267748 2 N px 17 0.248329 2 N py 4 -0.211642 1 C py 9 -0.172163 1 C pz Vector 9 Occ=0.000000D+00 E= 3.518686D-02 MO Center= 2.1D-01, -8.0D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.610831 1 C py 17 -0.489586 2 N py 4 0.397203 1 C py 7 0.336730 1 C px 13 -0.289518 2 N py 16 -0.269892 2 N px 3 0.218964 1 C px 12 -0.159601 2 N px Vector 10 Occ=0.000000D+00 E= 9.513021D-02 MO Center= 2.9D-02, -1.5D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.434649 3 H s 15 -1.030412 2 N s 18 0.633453 2 N pz 14 0.237816 2 N pz 7 0.209892 1 C px 5 -0.179747 1 C pz 19 0.154069 3 H s 16 -0.153023 2 N px Vector 11 Occ=0.000000D+00 E= 4.166131D-01 MO Center= 2.9D-01, -1.2D-01, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.263061 1 C s 15 -2.189884 2 N s 9 -2.106150 1 C pz 18 -1.346438 2 N pz 20 -0.521336 3 H s 7 -0.491584 1 C px 16 -0.249815 2 N px 8 0.232476 1 C py 14 -0.198281 2 N pz Vector 12 Occ=0.000000D+00 E= 6.723863D-01 MO Center= 1.5D-01, -7.0D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.928916 3 H s 19 0.876602 3 H s 5 -0.749959 1 C pz 18 -0.456919 2 N pz 2 0.315847 1 C s 6 0.274656 1 C s 9 0.238273 1 C pz 15 -0.232919 2 N s Vector 13 Occ=0.000000D+00 E= 7.393599D-01 MO Center= 2.8D-01, -1.1D-01, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.928563 1 C py 4 0.914319 1 C py 7 -0.511886 1 C px 3 0.504034 1 C px Vector 14 Occ=0.000000D+00 E= 7.411550D-01 MO Center= 2.7D-01, -1.1D-01, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.901852 1 C px 7 -0.901451 1 C px 4 -0.499405 1 C py 8 0.501080 1 C py 9 0.226407 1 C pz 20 0.171642 3 H s Vector 15 Occ=0.000000D+00 E= 9.854573D-01 MO Center= 2.7D-01, -1.1D-01, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.395240 1 C s 2 -0.915803 1 C s 5 -0.757852 1 C pz 19 -0.557891 3 H s 18 -0.534663 2 N pz 15 -0.361277 2 N s 14 -0.238342 2 N pz 16 -0.217188 2 N px 9 0.211476 1 C pz 3 -0.179839 1 C px Vector 16 Occ=0.000000D+00 E= 1.089061D+00 MO Center= 1.7D-02, 8.4D-03, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.036221 2 N py 13 -0.913894 2 N py 16 0.571236 2 N px 12 -0.503800 2 N px 8 -0.427368 1 C py 7 -0.235594 1 C px Vector 17 Occ=0.000000D+00 E= 1.089846D+00 MO Center= -2.8D-02, 3.4D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.026669 2 N px 12 -0.901128 2 N px 17 -0.567067 2 N py 13 0.497746 2 N py 7 -0.387831 1 C px 2 -0.236184 1 C s 8 0.217363 1 C py 9 0.194895 1 C pz center of mass -------------- x = 0.24273961 y = -0.08412802 z = -0.15712779 moments of inertia (a.u.) ------------------ 38.864217006611 0.722724106745 -7.460081080705 0.722724106745 40.086636625918 3.407889938966 -7.460081080705 3.407889938966 1.894599719809 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.076873 -1.676045 -1.676045 3.275217 1 0 1 0 0.020878 0.578073 0.578073 -1.135268 1 0 0 1 -1.175607 1.205379 1.205379 -3.586366 2 2 0 0 -8.650589 -5.112818 -5.112818 1.575047 2 1 1 0 0.043181 0.340173 0.340173 -0.637166 2 1 0 1 -0.419401 -1.821686 -1.821686 3.223970 2 0 2 0 -8.570056 -4.416844 -4.416844 0.263632 2 0 1 1 0.200527 0.864354 0.864354 -1.528181 2 0 0 2 -6.849634 -15.388517 -15.388517 23.927400 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.511288 -0.208849 1.118038 0.002985 -0.001687 -0.002258 2 N 0.030518 0.016561 -1.048526 -0.006824 0.003920 0.008656 3 H -0.006135 0.001903 -2.954910 0.003839 -0.002233 -0.006398 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 19 energy= -92.881697 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 425.5 Time prior to 1st pass: 425.5 #quartets = 3.071D+03 #integrals = 2.264D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240136 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1280546 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827049993 -1.17D+02 3.42D-04 3.83D-05 425.9 d= 0,ls=0.0,diis 2 -92.8827128907 -7.89D-06 5.08D-05 7.01D-07 425.9 d= 0,ls=0.0,diis 3 -92.8827128989 -8.20D-09 3.56D-05 1.18D-06 425.9 d= 0,ls=0.0,diis 4 -92.8827130103 -1.11D-07 1.25D-05 1.40D-07 425.9 d= 0,ls=0.0,diis 5 -92.8827130267 -1.65D-08 1.19D-06 7.45D-10 426.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827130268 -1.12D-10 3.02D-07 5.00D-11 426.0 d= 0,ls=0.0,diis 7 -92.8827130268 -7.74D-12 2.90D-08 1.33D-13 426.1 Total DFT energy = -92.882713026843 One electron energy = -172.295366288835 Coulomb energy = 67.932298136784 Exchange-Corr. energy = -12.564459077827 Nuclear repulsion energy = 24.044814203035 Numeric. integr. density = 14.000001657348 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429101D+01 MO Center= 6.2D-02, -2.2D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017196D+01 MO Center= 1.4D-01, -4.8D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.506314D-01 MO Center= 8.1D-02, -2.8D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613058 2 N s 10 -0.212450 2 N s 11 0.208837 2 N s 5 -0.192328 1 C pz 2 0.155602 1 C s Vector 4 Occ=2.000000D+00 E=-6.660562D-01 MO Center= 4.2D-02, -1.5D-02, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389634 2 N pz 18 0.284597 2 N pz 19 -0.262864 3 H s 15 -0.237193 2 N s 6 0.171658 1 C s Vector 5 Occ=2.000000D+00 E=-3.710484D-01 MO Center= 8.4D-02, -2.9D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.373748 2 N py 13 0.354850 2 N py 16 0.258930 2 N px 12 0.245837 2 N px 4 0.236507 1 C py 8 0.171530 1 C py 3 0.163850 1 C px Vector 6 Occ=2.000000D+00 E=-3.710484D-01 MO Center= 8.4D-02, -2.9D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.372670 2 N px 12 0.353826 2 N px 17 -0.258864 2 N py 13 -0.245775 2 N py 3 0.235825 1 C px 7 0.171035 1 C px 4 -0.163808 1 C py Vector 7 Occ=2.000000D+00 E=-3.016238D-01 MO Center= 1.6D-01, -5.5D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844682 1 C s 5 0.353473 1 C pz 15 -0.340019 2 N s 9 0.173696 1 C pz 1 -0.168293 1 C s 18 -0.153673 2 N pz 14 -0.150882 2 N pz Vector 8 Occ=0.000000D+00 E= 3.647350D-02 MO Center= 1.2D-01, -4.1D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.552538 1 C py 17 -0.442058 2 N py 7 0.429934 1 C px 4 0.357919 1 C py 16 -0.343979 2 N px 3 0.278503 1 C px 13 -0.260075 2 N py 12 -0.202371 2 N px Vector 9 Occ=0.000000D+00 E= 3.647350D-02 MO Center= 1.2D-01, -4.1D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550873 1 C px 16 -0.440730 2 N px 8 -0.429927 1 C py 3 0.356842 1 C px 17 0.343966 2 N py 4 -0.278496 1 C py 12 -0.259293 2 N px 13 0.202364 2 N py Vector 10 Occ=0.000000D+00 E= 9.070632D-02 MO Center= -1.2D-02, 4.0D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510893 3 H s 15 -1.084287 2 N s 18 0.647021 2 N pz 14 0.227582 2 N pz 19 0.181110 3 H s 5 -0.167401 1 C pz 6 -0.152764 1 C s Vector 11 Occ=0.000000D+00 E= 4.168184D-01 MO Center= 1.5D-01, -5.1D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.284031 1 C s 15 -2.204280 2 N s 9 -2.181721 1 C pz 18 -1.380686 2 N pz 20 -0.526617 3 H s 14 -0.194327 2 N pz Vector 12 Occ=0.000000D+00 E= 6.637976D-01 MO Center= 4.4D-02, -1.5D-02, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.949814 3 H s 19 0.892070 3 H s 5 -0.728092 1 C pz 18 -0.461181 2 N pz 2 0.323159 1 C s 6 0.266929 1 C s 15 -0.241643 2 N s 9 0.211912 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398936D-01 MO Center= 1.4D-01, -4.9D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.052438 1 C px 3 1.036988 1 C px Vector 14 Occ=0.000000D+00 E= 7.398936D-01 MO Center= 1.4D-01, -4.9D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.054557 1 C py 4 1.039073 1 C py Vector 15 Occ=0.000000D+00 E= 9.924510D-01 MO Center= 1.5D-01, -5.1D-02, 7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.454662 1 C s 2 -0.978255 1 C s 5 -0.776324 1 C pz 18 -0.571966 2 N pz 19 -0.524169 3 H s 15 -0.355761 2 N s 9 0.208477 1 C pz 14 -0.203754 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088888D+00 MO Center= 6.2D-02, -2.2D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.172513 2 N px 12 -1.032983 2 N px 7 -0.485797 1 C px Vector 17 Occ=0.000000D+00 E= 1.088888D+00 MO Center= 6.2D-02, -2.2D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174923 2 N py 13 -1.035107 2 N py 8 -0.486800 1 C py 16 0.150814 2 N px center of mass -------------- x = 0.17657627 y = -0.06154398 z = -0.15462717 moments of inertia (a.u.) ------------------ 40.054125576612 0.059060873712 -2.612183898592 0.059060873712 40.204104484227 0.905151964708 -2.612183898592 0.905151964708 0.190909489967 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.077066 -1.229312 -1.229312 2.381558 1 0 1 0 0.026768 0.428480 0.428480 -0.830192 1 0 0 1 -1.181810 1.185398 1.185398 -3.552606 2 2 0 0 -8.555450 -4.530879 -4.530879 0.506308 2 1 1 0 0.007629 0.091962 0.091962 -0.176295 2 1 0 1 -0.115720 -0.531069 -0.531069 0.946417 2 0 2 0 -8.536167 -4.298777 -4.298777 0.061386 2 0 1 1 0.040344 0.183597 0.183597 -0.326851 2 0 0 2 -6.924088 -15.796962 -15.796962 24.669836 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.261641 -0.091011 1.148957 -0.000370 0.000130 -0.005682 2 N 0.116824 -0.040855 -1.070192 0.000304 -0.000109 0.004697 3 H -0.006057 0.001863 -2.955002 0.000065 -0.000021 0.000985 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 20 energy= -92.882713 string: sum0,sum0_old= 0.10815006454711383 0.11622289131315874 1 T 5.0000000000000010E-002 6 @zts 16 0.026439 0.124253 -92.9076042 -92.7938028 -92.8827130 -92.7906841 -92.8522293 string: Path Energy # 16 string: 1 -92.907604173823358 string: 2 -92.904838139126781 string: 3 -92.897182732858994 string: 4 -92.885580818219680 string: 5 -92.871057212884608 string: 6 -92.853743572161250 string: 7 -92.833725505878931 string: 8 -92.813321016752028 string: 9 -92.797616074294496 string: 10 -92.790684109883912 string: 11 -92.793802794422106 string: 12 -92.805210332803767 string: 13 -92.821641477732456 string: 14 -92.838761511000996 string: 15 -92.853138708648487 string: 16 -92.863623697749105 string: 17 -92.871285759475768 string: 18 -92.877359334517763 string: 19 -92.881696827557860 string: 20 -92.882713026842993 string: iteration # 17 string: = 1.6285339708902207E-002 string: = 0.33484404097329679 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 426.3 Time prior to 1st pass: 426.3 #quartets = 3.069D+03 #integrals = 1.045D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240087 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076104925 -1.17D+02 7.03D-05 1.72D-06 426.8 d= 0,ls=0.0,diis 2 -92.9076106281 -1.36D-07 3.43D-05 4.02D-07 426.9 d= 0,ls=0.0,diis 3 -92.9076106120 1.62D-08 1.95D-05 5.59D-07 426.9 d= 0,ls=0.0,diis 4 -92.9076106673 -5.54D-08 4.29D-06 3.77D-08 427.0 d= 0,ls=0.0,diis 5 -92.9076106717 -4.32D-09 2.48D-07 1.89D-11 427.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076106717 -2.25D-12 6.64D-08 4.15D-12 427.0 d= 0,ls=0.0,diis 7 -92.9076106717 -7.11D-13 2.31D-09 7.79D-16 427.1 Total DFT energy = -92.907610671660 One electron energy = -171.998131477065 Coulomb energy = 67.806563746980 Exchange-Corr. energy = -12.563316015370 Nuclear repulsion energy = 23.847273073796 Numeric. integr. density = 14.000000176987 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427829D+01 MO Center= -6.6D-08, 1.9D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985338 2 N s Vector 2 Occ=2.000000D+00 E=-1.017845D+01 MO Center= 5.7D-08, -2.6D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.443945D-01 MO Center= -8.7D-09, -1.2D-08, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608596 2 N s 5 0.211233 1 C pz 14 -0.197086 2 N pz 10 -0.195159 2 N s 11 0.187750 2 N s 2 0.173086 1 C s 18 -0.162608 2 N pz 1 -0.155883 1 C s 6 0.150721 1 C s Vector 4 Occ=2.000000D+00 E=-6.034127D-01 MO Center= 4.0D-08, 2.1D-09, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398367 1 C s 5 -0.307557 1 C pz 19 0.288527 3 H s 9 -0.184268 1 C pz 15 -0.177101 2 N s 2 0.150067 1 C s Vector 5 Occ=2.000000D+00 E=-3.662902D-01 MO Center= -1.9D-07, -6.1D-08, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566203 2 N s 14 0.416452 2 N pz 18 0.358749 2 N pz 5 -0.239471 1 C pz 20 0.154660 3 H s Vector 6 Occ=2.000000D+00 E=-3.639170D-01 MO Center= 8.3D-08, 1.2D-07, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.301502 2 N py 4 0.290357 1 C py 17 0.266458 2 N py 8 0.262669 1 C py 12 0.228317 2 N px 3 0.219878 1 C px 16 0.201780 2 N px 7 0.198910 1 C px Vector 7 Occ=2.000000D+00 E=-3.639170D-01 MO Center= -2.1D-08, 8.4D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.301502 2 N px 3 0.290357 1 C px 16 0.266458 2 N px 7 0.262669 1 C px 13 -0.228317 2 N py 4 -0.219878 1 C py 17 -0.201780 2 N py 8 -0.198910 1 C py Vector 8 Occ=0.000000D+00 E= 2.983023D-02 MO Center= 2.1D-07, -1.8D-07, -6.5D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.505075 1 C px 16 -0.480369 2 N px 8 -0.446191 1 C py 17 0.424366 2 N py 12 -0.301803 2 N px 3 0.288151 1 C px 13 0.266618 2 N py 4 -0.254557 1 C py Vector 9 Occ=0.000000D+00 E= 2.983023D-02 MO Center= 4.2D-08, 3.7D-08, -6.5D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.505075 1 C py 17 -0.480369 2 N py 7 0.446191 1 C px 16 -0.424366 2 N px 13 -0.301803 2 N py 4 0.288151 1 C py 12 -0.266618 2 N px 3 0.254557 1 C px Vector 10 Occ=0.000000D+00 E= 1.018140D-01 MO Center= -2.6D-07, 2.1D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692410 1 C s 20 -1.700143 3 H s 9 -0.524446 1 C pz 18 0.259881 2 N pz 5 -0.233696 1 C pz 15 -0.234422 2 N s 14 0.176215 2 N pz 19 -0.177053 3 H s Vector 11 Occ=0.000000D+00 E= 3.656717D-01 MO Center= 7.4D-08, -1.7D-07, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.917602 1 C pz 15 -2.846287 2 N s 20 1.994001 3 H s 6 1.420809 1 C s 18 1.230629 2 N pz 19 -0.341564 3 H s 2 -0.177031 1 C s 5 0.167013 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943454D-01 MO Center= 9.2D-08, -1.2D-07, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022799 1 C py 4 1.004536 1 C py 7 0.314736 1 C px 3 -0.309116 1 C px Vector 13 Occ=0.000000D+00 E= 6.943454D-01 MO Center= 1.9D-07, 9.0D-09, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.022799 1 C px 3 1.004536 1 C px 8 -0.314736 1 C py 4 0.309116 1 C py Vector 14 Occ=0.000000D+00 E= 8.514177D-01 MO Center= 2.1D-07, -1.5D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.412331 1 C pz 15 -1.067627 2 N s 20 0.999260 3 H s 5 -0.902268 1 C pz 19 0.614919 3 H s 6 -0.305559 1 C s 14 -0.187123 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006400D+00 MO Center= -5.4D-08, 1.0D-07, 5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.532371 2 N pz 6 1.334997 1 C s 15 -1.336457 2 N s 19 0.893596 3 H s 9 0.827978 1 C pz 5 0.594149 1 C pz 20 -0.523759 3 H s 14 -0.466783 2 N pz 2 0.222404 1 C s 11 -0.171671 2 N s Vector 16 Occ=0.000000D+00 E= 1.136503D+00 MO Center= -1.4D-07, 1.0D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.886331 2 N py 16 -0.798814 2 N px 13 -0.775139 2 N py 12 0.698601 2 N px 8 -0.342545 1 C py 7 0.308722 1 C px Vector 17 Occ=0.000000D+00 E= 1.136503D+00 MO Center= -1.3D-07, -4.0D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.886331 2 N px 17 0.798814 2 N py 12 -0.775139 2 N px 13 -0.698601 2 N py 7 -0.342545 1 C px 8 -0.308722 1 C py center of mass -------------- x = -0.00000002 y = -0.00000000 z = 0.11210276 moments of inertia (a.u.) ------------------ 40.802866183623 0.000000000000 0.000003397082 0.000000000000 40.802866183623 -0.000001167972 0.000003397082 -0.000001167972 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -1.070644 -0.558336 -0.558336 0.046028 2 2 0 0 -8.440597 -4.220298 -4.220298 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.440597 -4.220298 -4.220298 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000001 2 0 0 2 -7.442895 -16.172143 -16.172143 24.901391 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947596 0.000000 -0.000000 0.005875 2 N -0.000000 0.000000 1.240980 -0.000000 0.000000 -0.006734 3 H 0.000000 0.000000 -2.955256 -0.000000 0.000000 0.000859 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907611 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 427.3 Time prior to 1st pass: 427.3 #quartets = 3.069D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240043 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1280050 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9043697873 -1.17D+02 2.60D-03 2.92D-03 427.8 d= 0,ls=0.0,diis 2 -92.9048772269 -5.07D-04 2.59D-04 2.75D-05 427.8 d= 0,ls=0.0,diis 3 -92.9048828891 -5.66D-06 5.61D-05 6.51D-07 427.9 d= 0,ls=0.0,diis 4 -92.9048829428 -5.37D-08 2.73D-05 8.07D-07 427.9 d= 0,ls=0.0,diis 5 -92.9048830123 -6.95D-08 8.89D-06 1.61D-07 427.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.9048830302 -1.79D-08 1.09D-06 8.83D-10 428.0 d= 0,ls=0.0,diis 7 -92.9048830304 -1.15D-10 2.06D-07 9.26D-12 428.0 Total DFT energy = -92.904883030357 One electron energy = -172.049092973519 Coulomb energy = 67.831670503771 Exchange-Corr. energy = -12.564933099258 Nuclear repulsion energy = 23.877472538649 Numeric. integr. density = 14.000000262093 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427867D+01 MO Center= -1.2D-01, 3.9D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985197 2 N s Vector 2 Occ=2.000000D+00 E=-1.017792D+01 MO Center= 7.2D-02, -2.1D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.448873D-01 MO Center= -4.6D-02, 1.6D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596456 2 N s 5 0.206695 1 C pz 10 -0.194743 2 N s 14 -0.194401 2 N pz 11 0.188969 2 N s 2 0.173727 1 C s 1 -0.156005 1 C s 6 0.154562 1 C s 18 -0.155098 2 N pz Vector 4 Occ=2.000000D+00 E=-6.036621D-01 MO Center= 3.8D-02, -1.1D-02, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399454 1 C s 5 -0.308937 1 C pz 19 0.289680 3 H s 15 -0.190318 2 N s 9 -0.177814 1 C pz 20 0.151870 3 H s Vector 5 Occ=2.000000D+00 E=-3.704697D-01 MO Center= -1.9D-01, 6.1D-02, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.462560 2 N s 14 0.275351 2 N pz 12 -0.268858 2 N px 16 -0.236900 2 N px 18 0.233327 2 N pz 5 -0.199683 1 C pz 3 -0.193265 1 C px 7 -0.190262 1 C px 6 -0.156081 1 C s Vector 6 Occ=2.000000D+00 E=-3.642332D-01 MO Center= -2.8D-02, 1.0D-02, 8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.362097 2 N py 4 0.347691 1 C py 17 0.320339 2 N py 8 0.314344 1 C py Vector 7 Occ=2.000000D+00 E=-3.603378D-01 MO Center= 6.2D-02, -1.7D-02, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.333734 2 N s 14 0.316441 2 N pz 3 0.289467 1 C px 18 0.273675 2 N pz 7 0.248993 1 C px 12 0.236681 2 N px 16 0.208546 2 N px Vector 8 Occ=0.000000D+00 E= 1.495006D-02 MO Center= 1.0D-01, -3.0D-02, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.562542 1 C px 16 -0.558604 2 N px 6 0.527536 1 C s 20 -0.509185 3 H s 12 -0.369013 2 N px 3 0.339632 1 C px 8 -0.172455 1 C py 17 0.171006 2 N py 9 -0.170107 1 C pz Vector 9 Occ=0.000000D+00 E= 2.966699D-02 MO Center= -1.0D-02, 4.9D-03, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.644705 1 C py 17 -0.612296 2 N py 13 -0.384763 2 N py 4 0.368107 1 C py 7 0.197420 1 C px 16 -0.187496 2 N px Vector 10 Occ=0.000000D+00 E= 1.199019D-01 MO Center= -7.0D-02, 2.2D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.667128 3 H s 6 1.635712 1 C s 9 -0.512798 1 C pz 7 -0.344575 1 C px 18 0.299177 2 N pz 15 -0.269193 2 N s 5 -0.239296 1 C pz 16 0.211051 2 N px 14 0.176764 2 N pz Vector 11 Occ=0.000000D+00 E= 3.622037D-01 MO Center= -7.0D-02, 2.2D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.834369 1 C pz 15 -2.801092 2 N s 20 1.887056 3 H s 6 1.434243 1 C s 18 1.183460 2 N pz 7 -0.323767 1 C px 19 -0.314415 3 H s 16 -0.257076 2 N px 2 -0.168450 1 C s 5 0.160191 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945775D-01 MO Center= 8.2D-02, -2.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.023019 1 C py 4 1.004947 1 C py 7 -0.313266 1 C px 3 0.307732 1 C px Vector 13 Occ=0.000000D+00 E= 6.986131D-01 MO Center= 2.2D-01, -6.7D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.003436 1 C px 7 -1.000373 1 C px 4 -0.307240 1 C py 8 0.306061 1 C py 9 -0.236136 1 C pz 20 -0.230756 3 H s 15 0.150748 2 N s Vector 14 Occ=0.000000D+00 E= 8.381055D-01 MO Center= 2.0D-01, -6.0D-02, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.306415 1 C pz 15 -1.019159 2 N s 20 0.889019 3 H s 5 -0.839261 1 C pz 19 0.678650 3 H s 6 -0.318957 1 C s 14 -0.210703 2 N pz Vector 15 Occ=0.000000D+00 E= 9.946113D-01 MO Center= -5.1D-02, 1.7D-02, 1.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.474332 2 N pz 6 1.269097 1 C s 15 -1.210354 2 N s 19 0.855277 3 H s 5 0.681058 1 C pz 20 -0.629766 3 H s 9 0.566404 1 C pz 14 -0.419358 2 N pz 2 0.286807 1 C s Vector 16 Occ=0.000000D+00 E= 1.136021D+00 MO Center= -1.2D-01, 4.0D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141042 2 N py 13 -0.997668 2 N py 8 -0.441481 1 C py 16 0.349406 2 N px 12 -0.305503 2 N px Vector 17 Occ=0.000000D+00 E= 1.139739D+00 MO Center= -2.6D-01, 8.2D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.098800 2 N px 12 -0.963623 2 N px 6 -0.442322 1 C s 7 -0.370369 1 C px 9 -0.347857 1 C pz 17 -0.336687 2 N py 13 0.295340 2 N py 2 0.275060 1 C s 14 0.228778 2 N pz 15 0.204950 2 N s center of mass -------------- x = -0.05655232 y = 0.02070380 z = 0.08105013 moments of inertia (a.u.) ------------------ 39.755204282561 0.267267478676 5.230922593600 0.267267478676 40.524707534084 -1.647249811454 5.230922593600 -1.647249811454 0.936961541878 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.043336 0.403366 0.403366 -0.763395 1 0 1 0 -0.014480 -0.146964 -0.146964 0.279448 1 0 0 1 -1.056159 -0.341408 -0.341408 -0.373342 2 2 0 0 -8.464552 -4.467141 -4.467141 0.469730 2 1 1 0 0.007370 0.078395 0.078395 -0.149421 2 1 0 1 0.218337 1.447676 1.447676 -2.677015 2 0 2 0 -8.444152 -4.245899 -4.245899 0.047645 2 0 1 1 -0.069133 -0.457720 -0.457720 0.846307 2 0 0 2 -7.390993 -15.823116 -15.823116 24.255239 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.136547 -0.039622 -0.961934 0.017593 -0.005382 0.004483 2 N -0.226103 0.073898 1.193378 -0.007723 0.002353 -0.010700 3 H 0.000044 -0.000106 -2.955382 -0.009871 0.003030 0.006217 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904883 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 428.2 Time prior to 1st pass: 428.2 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300001 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1599822 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8953363344 -1.17D+02 4.94D-03 9.78D-03 428.3 d= 0,ls=0.0,diis 2 -92.8972288381 -1.89D-03 4.91D-04 1.05D-04 428.4 d= 0,ls=0.0,diis 3 -92.8972513908 -2.26D-05 9.95D-05 2.07D-06 428.4 d= 0,ls=0.0,diis 4 -92.8972518324 -4.42D-07 3.79D-05 6.84D-07 428.5 d= 0,ls=0.0,diis 5 -92.8972517939 3.84D-08 2.28D-05 1.11D-06 428.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8972519146 -1.21D-07 2.55D-06 4.61D-09 428.5 d= 0,ls=0.0,diis 7 -92.8972519152 -5.97D-10 4.98D-07 4.88D-11 428.6 Total DFT energy = -92.897251915236 One electron energy = -171.898729251063 Coulomb energy = 67.751459897124 Exchange-Corr. energy = -12.557490473500 Nuclear repulsion energy = 23.807507912203 Numeric. integr. density = 14.000000055932 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428139D+01 MO Center= -2.2D-01, 7.2D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984931 2 N s Vector 2 Occ=2.000000D+00 E=-1.017876D+01 MO Center= 1.6D-01, -4.5D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.444165D-01 MO Center= -7.6D-02, 2.7D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570649 2 N s 10 -0.193607 2 N s 5 0.192487 1 C pz 11 0.191349 2 N s 14 -0.185599 2 N pz 2 0.174837 1 C s 6 0.162723 1 C s 1 -0.155544 1 C s Vector 4 Occ=2.000000D+00 E=-5.998743D-01 MO Center= 7.7D-02, -2.3D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405441 1 C s 5 -0.309383 1 C pz 19 0.289366 3 H s 15 -0.228589 2 N s 9 -0.165933 1 C pz 20 0.157211 3 H s Vector 5 Occ=2.000000D+00 E=-3.761056D-01 MO Center= -2.4D-01, 7.8D-02, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471518 2 N s 12 -0.304162 2 N px 16 -0.266443 2 N px 14 0.215404 2 N pz 5 -0.207654 1 C pz 6 -0.196572 1 C s 7 -0.186176 1 C px 18 0.178054 2 N pz 3 -0.173766 1 C px Vector 6 Occ=2.000000D+00 E=-3.637400D-01 MO Center= -4.3D-02, 1.7D-02, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.363668 2 N py 4 0.345223 1 C py 17 0.324108 2 N py 8 0.313038 1 C py Vector 7 Occ=2.000000D+00 E=-3.553872D-01 MO Center= 2.6D-02, -3.7D-03, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.367003 2 N pz 15 0.334659 2 N s 18 0.313920 2 N pz 3 0.300631 1 C px 7 0.248940 1 C px 12 0.172312 2 N px 16 0.154631 2 N px Vector 8 Occ=0.000000D+00 E=-1.385399D-02 MO Center= 1.3D-01, -3.7D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669278 1 C s 20 -0.612984 3 H s 16 -0.497705 2 N px 7 0.460185 1 C px 12 -0.359002 2 N px 3 0.311871 1 C px 9 -0.187351 1 C pz 19 -0.154440 3 H s 17 0.151477 2 N py Vector 9 Occ=0.000000D+00 E= 2.717315D-02 MO Center= -4.6D-03, 4.8D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.641995 1 C py 17 -0.607141 2 N py 13 -0.383992 2 N py 4 0.370783 1 C py 7 0.195708 1 C px 16 -0.185082 2 N px Vector 10 Occ=0.000000D+00 E= 1.476550D-01 MO Center= -5.4D-02, 1.7D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.723883 3 H s 6 1.597702 1 C s 9 -0.565023 1 C pz 7 -0.515673 1 C px 18 0.358117 2 N pz 15 -0.302155 2 N s 5 -0.265133 1 C pz 16 0.253358 2 N px 3 -0.176034 1 C px 14 0.176666 2 N pz Vector 11 Occ=0.000000D+00 E= 3.545114D-01 MO Center= -4.0D-02, 1.5D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.663701 2 N s 9 2.583178 1 C pz 20 1.540561 3 H s 6 1.502809 1 C s 18 1.072247 2 N pz 7 -0.615536 1 C px 16 -0.462938 2 N px 19 -0.237597 3 H s 8 0.193543 1 C py Vector 12 Occ=0.000000D+00 E= 6.955789D-01 MO Center= 1.7D-01, -5.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.023512 1 C py 4 1.005453 1 C py 7 -0.312008 1 C px 3 0.306503 1 C px Vector 13 Occ=0.000000D+00 E= 7.108843D-01 MO Center= 4.1D-01, -1.2D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.000791 1 C px 7 -0.945602 1 C px 9 -0.507925 1 C pz 20 -0.430157 3 H s 15 0.309174 2 N s 4 -0.304914 1 C py 8 0.287098 1 C py 6 -0.234588 1 C s 18 -0.205567 2 N pz 16 0.190397 2 N px Vector 14 Occ=0.000000D+00 E= 8.121801D-01 MO Center= 2.9D-01, -8.5D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.910510 1 C pz 19 0.790877 3 H s 15 -0.748740 2 N s 5 -0.722923 1 C pz 20 0.567360 3 H s 6 -0.403314 1 C s 14 -0.249514 2 N pz 12 -0.184872 2 N px Vector 15 Occ=0.000000D+00 E= 9.657643D-01 MO Center= -1.0D-01, 3.4D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.270461 2 N pz 6 1.131744 1 C s 15 -0.938649 2 N s 20 -0.843991 3 H s 5 0.824198 1 C pz 19 0.811109 3 H s 2 0.360884 1 C s 14 -0.292894 2 N pz 16 -0.267258 2 N px 7 -0.188112 1 C px Vector 16 Occ=0.000000D+00 E= 1.133625D+00 MO Center= -2.2D-01, 7.3D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.139603 2 N py 13 -0.997615 2 N py 8 -0.439175 1 C py 16 0.347400 2 N px 12 -0.304116 2 N px Vector 17 Occ=0.000000D+00 E= 1.141267D+00 MO Center= -3.9D-01, 1.2D-01, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.013924 2 N px 12 -0.907513 2 N px 6 -0.702723 1 C s 9 -0.475976 1 C pz 14 0.408113 2 N pz 2 0.392383 1 C s 18 -0.352839 2 N pz 17 -0.309893 2 N py 15 0.296722 2 N s 13 0.277581 2 N py center of mass -------------- x = -0.08411114 y = 0.03233443 z = 0.02349233 moments of inertia (a.u.) ------------------ 37.323857244079 1.011506106183 9.735723919652 1.011506106183 40.253698047262 -3.052411291021 9.735723919652 -3.052411291021 3.560487891340 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.073177 0.604275 0.604275 -1.135372 1 0 1 0 -0.024635 -0.230539 -0.230539 0.436443 1 0 0 1 -1.019080 0.065670 0.065670 -1.150420 2 2 0 0 -8.553979 -5.135923 -5.135923 1.717866 2 1 1 0 0.026863 0.284630 0.284630 -0.542398 2 1 0 1 0.401630 2.647670 2.647670 -4.893709 2 0 2 0 -8.479107 -4.325430 -4.325430 0.171754 2 0 1 1 -0.126506 -0.831431 -0.831431 1.536356 2 0 0 2 -7.290491 -15.066334 -15.066334 22.842177 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.293814 -0.085158 -0.976401 0.033003 -0.010063 -0.000953 2 N -0.414023 0.135353 1.094734 -0.015355 0.004662 -0.008213 3 H -0.000098 -0.000081 -2.955153 -0.017648 0.005401 0.009166 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897252 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 428.8 Time prior to 1st pass: 428.8 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 240054 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 800073 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8817477078 -1.17D+02 7.02D-03 1.90D-02 429.0 d= 0,ls=0.0,diis 2 -92.8856515328 -3.90D-03 7.11D-04 2.24D-04 429.0 d= 0,ls=0.0,diis 3 -92.8856965783 -4.50D-05 3.72D-04 5.11D-05 429.1 d= 0,ls=0.0,diis 4 -92.8856898360 6.74D-06 2.31D-04 1.18D-04 429.1 d= 0,ls=0.0,diis 5 -92.8857027417 -1.29D-05 1.75D-05 1.62D-07 429.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8857027708 -2.91D-08 3.75D-06 8.76D-09 429.2 d= 0,ls=0.0,diis 7 -92.8857027720 -1.22D-09 8.64D-07 1.44D-10 429.2 Total DFT energy = -92.885702772019 One electron energy = -171.809721062750 Coulomb energy = 67.701970926806 Exchange-Corr. energy = -12.549071514576 Nuclear repulsion energy = 23.771118878501 Numeric. integr. density = 13.999999696113 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428443D+01 MO Center= -3.0D-01, 9.6D-02, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984768 2 N s Vector 2 Occ=2.000000D+00 E=-1.017925D+01 MO Center= 2.4D-01, -7.1D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984610 1 C s Vector 3 Occ=2.000000D+00 E=-9.472504D-01 MO Center= -8.9D-02, 3.2D-02, 6.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547240 2 N s 10 -0.192437 2 N s 11 0.193041 2 N s 2 0.175921 1 C s 5 0.172982 1 C pz 14 -0.173161 2 N pz 6 0.166894 1 C s 1 -0.155252 1 C s Vector 4 Occ=2.000000D+00 E=-5.899314D-01 MO Center= 1.1D-01, -3.3D-02, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.414617 1 C s 5 -0.308450 1 C pz 19 0.285994 3 H s 15 -0.279832 2 N s 20 0.162956 3 H s 9 -0.157926 1 C pz Vector 5 Occ=2.000000D+00 E=-3.821360D-01 MO Center= -2.6D-01, 8.5D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468689 2 N s 12 -0.327790 2 N px 16 -0.286760 2 N px 6 -0.232236 1 C s 5 -0.212295 1 C pz 7 -0.180151 1 C px 3 -0.154881 1 C px 14 0.153852 2 N pz Vector 6 Occ=2.000000D+00 E=-3.645397D-01 MO Center= -4.6D-02, 1.9D-02, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.366350 2 N py 4 0.341630 1 C py 17 0.329361 2 N py 8 0.309156 1 C py Vector 7 Occ=2.000000D+00 E=-3.508319D-01 MO Center= 8.8D-03, 2.9D-03, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401033 2 N pz 18 0.341297 2 N pz 15 0.338392 2 N s 3 0.310742 1 C px 7 0.247240 1 C px Vector 8 Occ=0.000000D+00 E=-4.032283D-02 MO Center= 1.3D-01, -3.6D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695244 1 C s 20 -0.602338 3 H s 16 -0.454294 2 N px 7 0.378848 1 C px 12 -0.348846 2 N px 3 0.289270 1 C px 19 -0.181627 3 H s 18 -0.175058 2 N pz 9 -0.150268 1 C pz Vector 9 Occ=0.000000D+00 E= 2.588906D-02 MO Center= 1.8D-02, -9.8D-04, -9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.641781 1 C py 17 -0.601810 2 N py 13 -0.382299 2 N py 4 0.374106 1 C py 7 0.195406 1 C px 16 -0.183235 2 N px Vector 10 Occ=0.000000D+00 E= 1.667251D-01 MO Center= -2.7D-02, 8.5D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.830550 3 H s 6 -1.517730 1 C s 9 0.714473 1 C pz 7 0.594219 1 C px 18 -0.378584 2 N pz 5 0.302439 1 C pz 16 -0.254218 2 N px 15 0.251318 2 N s 3 0.190003 1 C px 8 -0.178724 1 C py Vector 11 Occ=0.000000D+00 E= 3.461412D-01 MO Center= 1.2D-01, -3.2D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.539194 2 N s 9 -2.234206 1 C pz 6 -1.696536 1 C s 20 -0.997855 3 H s 18 -0.951243 2 N pz 7 0.893502 1 C px 16 0.600551 2 N px 8 -0.278928 1 C py 17 -0.185781 2 N py Vector 12 Occ=0.000000D+00 E= 6.967140D-01 MO Center= 2.7D-01, -8.0D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022975 1 C py 4 1.005554 1 C py 7 -0.311467 1 C px 3 0.306163 1 C px Vector 13 Occ=0.000000D+00 E= 7.248366D-01 MO Center= 5.3D-01, -1.6D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978405 1 C px 7 -0.899342 1 C px 9 -0.831389 1 C pz 20 -0.542778 3 H s 15 0.416596 2 N s 4 -0.297299 1 C py 8 0.271264 1 C py 16 0.260213 2 N px 6 -0.233140 1 C s 18 -0.219122 2 N pz Vector 14 Occ=0.000000D+00 E= 8.057729D-01 MO Center= 2.4D-01, -7.1D-02, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.300348 1 C pz 19 0.888177 3 H s 6 -0.645516 1 C s 5 -0.616862 1 C pz 14 -0.266677 2 N pz 18 -0.254726 2 N pz 3 0.238161 1 C px 15 -0.237360 2 N s 12 -0.184373 2 N px 20 0.166240 3 H s Vector 15 Occ=0.000000D+00 E= 9.320152D-01 MO Center= -9.2D-02, 3.2D-02, -4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.037734 1 C s 18 1.030344 2 N pz 20 -1.013232 3 H s 5 0.902218 1 C pz 19 0.782345 3 H s 15 -0.716345 2 N s 16 -0.383782 2 N px 2 0.360067 1 C s 9 -0.293921 1 C pz 7 -0.195661 1 C px Vector 16 Occ=0.000000D+00 E= 1.130745D+00 MO Center= -3.0D-01, 9.8D-02, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.139269 2 N py 13 -0.997151 2 N py 8 -0.439901 1 C py 16 0.346878 2 N px 12 -0.303607 2 N px Vector 17 Occ=0.000000D+00 E= 1.140122D+00 MO Center= -4.6D-01, 1.5D-01, 4.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.970252 2 N px 12 -0.880985 2 N px 6 -0.770895 1 C s 14 0.509071 2 N pz 9 -0.497754 1 C pz 18 -0.479835 2 N pz 2 0.340869 1 C s 15 0.341309 2 N s 17 -0.296895 2 N py 5 0.270058 1 C pz center of mass -------------- x = -0.08449673 y = 0.03436793 z = -0.05570624 moments of inertia (a.u.) ------------------ 33.535037720427 2.084365920084 12.967037112568 2.084365920084 39.602579055129 -4.049401575815 12.967037112568 -4.049401575815 7.361751258267 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.085543 0.612973 0.612973 -1.140403 1 0 1 0 -0.029016 -0.246389 -0.246389 0.463762 1 0 0 1 -0.964768 0.627413 0.627413 -2.219594 2 2 0 0 -8.692256 -6.072763 -6.072763 3.453270 2 1 1 0 0.059347 0.570297 0.570297 -1.081247 2 1 0 1 0.565167 3.492014 3.492014 -6.418861 2 0 2 0 -8.524404 -4.431929 -4.431929 0.339454 2 0 1 1 -0.176446 -1.087681 -1.087681 1.998916 2 0 0 2 -7.162714 -13.989127 -13.989127 20.815540 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.460866 -0.134536 -0.983083 0.043324 -0.013154 0.011864 2 N -0.557915 0.181601 0.947661 -0.017967 0.005416 -0.017641 3 H -0.000188 -0.000229 -2.954725 -0.025358 0.007738 0.005777 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885703 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 429.4 Time prior to 1st pass: 429.4 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 299992 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1279817 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8647605314 -1.17D+02 9.12D-03 3.07D-02 429.8 d= 0,ls=0.0,diis 2 -92.8712257157 -6.47D-03 9.85D-04 4.00D-04 429.8 d= 0,ls=0.0,diis 3 -92.8712786529 -5.29D-05 6.75D-04 3.46D-04 429.8 d= 0,ls=0.0,diis 4 -92.8712942621 -1.56D-05 3.19D-04 2.09D-04 429.9 d= 0,ls=0.0,diis 5 -92.8713176232 -2.34D-05 2.50D-05 2.40D-07 429.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8713176713 -4.81D-08 5.85D-06 2.09D-08 429.9 d= 0,ls=0.0,diis 7 -92.8713176742 -2.91D-09 1.29D-06 2.77D-10 430.0 Total DFT energy = -92.871317674173 One electron energy = -171.600571941048 Coulomb energy = 67.587005242230 Exchange-Corr. energy = -12.534864943259 Nuclear repulsion energy = 23.677113967904 Numeric. integr. density = 13.999999026059 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428936D+01 MO Center= -3.7D-01, 1.2D-01, 4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984724 2 N s Vector 2 Occ=2.000000D+00 E=-1.018083D+01 MO Center= 3.2D-01, -9.3D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984672 1 C s Vector 3 Occ=2.000000D+00 E=-9.514368D-01 MO Center= -1.1D-01, 3.9D-02, 5.6D-04, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532087 2 N s 11 0.193425 2 N s 10 -0.191284 2 N s 2 0.175992 1 C s 6 0.168168 1 C s 14 -0.156204 2 N pz 1 -0.154283 1 C s Vector 4 Occ=2.000000D+00 E=-5.763354D-01 MO Center= 1.4D-01, -3.9D-02, -9.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.424053 1 C s 15 -0.338185 2 N s 5 -0.304555 1 C pz 19 0.279563 3 H s 20 0.168221 3 H s 9 -0.155345 1 C pz Vector 5 Occ=2.000000D+00 E=-3.885033D-01 MO Center= -2.9D-01, 9.6D-02, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468901 2 N s 12 -0.340956 2 N px 16 -0.299018 2 N px 6 -0.265816 1 C s 5 -0.218966 1 C pz 7 -0.164067 1 C px Vector 6 Occ=2.000000D+00 E=-3.655389D-01 MO Center= -6.1D-02, 2.5D-02, -1.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.369775 2 N py 4 0.336605 1 C py 17 0.336617 2 N py 8 0.304047 1 C py Vector 7 Occ=2.000000D+00 E=-3.462099D-01 MO Center= 4.5D-03, 5.4D-03, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412369 2 N pz 18 0.356994 2 N pz 3 0.324311 1 C px 15 0.320955 2 N s 7 0.245535 1 C px 6 0.166406 1 C s Vector 8 Occ=0.000000D+00 E=-6.199698D-02 MO Center= 9.9D-02, -2.6D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.677122 1 C s 20 -0.570270 3 H s 16 -0.413763 2 N px 12 -0.328764 2 N px 7 0.316310 1 C px 3 0.267713 1 C px 18 -0.249862 2 N pz 19 -0.198581 3 H s 14 -0.178082 2 N pz Vector 9 Occ=0.000000D+00 E= 2.353705D-02 MO Center= 3.5D-02, -5.1D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.639975 1 C py 17 -0.593363 2 N py 4 0.378898 1 C py 13 -0.379990 2 N py 7 0.195060 1 C px 16 -0.180852 2 N px Vector 10 Occ=0.000000D+00 E= 1.685829D-01 MO Center= -1.2D-02, 4.2D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.858968 3 H s 6 -1.342975 1 C s 9 0.891498 1 C pz 7 0.570119 1 C px 18 -0.363546 2 N pz 5 0.338307 1 C pz 16 -0.244325 2 N px 3 0.187178 1 C px 8 -0.170290 1 C py Vector 11 Occ=0.000000D+00 E= 3.412813D-01 MO Center= 3.1D-01, -9.0D-02, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.438251 2 N s 6 -1.942124 1 C s 9 -1.820498 1 C pz 7 1.181997 1 C px 18 -0.844939 2 N pz 16 0.701390 2 N px 20 -0.393843 3 H s 8 -0.367363 1 C py 17 -0.217073 2 N py Vector 12 Occ=0.000000D+00 E= 6.980903D-01 MO Center= 3.5D-01, -1.0D-01, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022282 1 C py 4 1.005368 1 C py 7 -0.311581 1 C px 3 0.306425 1 C px Vector 13 Occ=0.000000D+00 E= 7.333142D-01 MO Center= 6.0D-01, -1.8D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.958488 1 C pz 3 0.926213 1 C px 7 -0.895023 1 C px 20 -0.526760 3 H s 5 0.322084 1 C pz 15 0.312874 2 N s 4 -0.281043 1 C py 16 0.275655 2 N px 8 0.269054 1 C py 2 0.157352 1 C s Vector 14 Occ=0.000000D+00 E= 8.261545D-01 MO Center= 1.5D-01, -4.4D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.946428 1 C s 19 -0.880571 3 H s 9 -0.808079 1 C pz 5 0.586615 1 C pz 18 0.463204 2 N pz 3 -0.418241 1 C px 16 -0.349290 2 N px 15 -0.278384 2 N s 14 0.255300 2 N pz 12 0.152363 2 N px Vector 15 Occ=0.000000D+00 E= 8.982017D-01 MO Center= -5.8D-02, 2.1D-02, -6.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.109129 3 H s 5 -0.887390 1 C pz 6 -0.862661 1 C s 19 -0.832614 3 H s 18 -0.751541 2 N pz 15 0.507235 2 N s 9 0.490390 1 C pz 16 0.403650 2 N px 2 -0.325254 1 C s 3 0.189462 1 C px Vector 16 Occ=0.000000D+00 E= 1.126474D+00 MO Center= -3.8D-01, 1.2D-01, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137933 2 N py 13 -0.996231 2 N py 8 -0.439851 1 C py 16 0.346834 2 N px 12 -0.303645 2 N px Vector 17 Occ=0.000000D+00 E= 1.134726D+00 MO Center= -5.6D-01, 1.8D-01, 4.9D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.949104 2 N px 12 -0.847169 2 N px 6 -0.783411 1 C s 18 -0.652913 2 N pz 14 0.605016 2 N pz 9 -0.437853 1 C pz 15 0.393057 2 N s 17 -0.291829 2 N py 13 0.260573 2 N py 5 0.237932 1 C pz center of mass -------------- x = -0.09920392 y = 0.04093281 z = -0.14535045 moments of inertia (a.u.) ------------------ 28.966177735477 3.433927154953 15.031822530091 3.433927154953 38.975371028885 -4.690399086666 15.031822530091 -4.690399086666 12.139045522840 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.089084 0.714000 0.714000 -1.338916 1 0 1 0 -0.030651 -0.291524 -0.291524 0.552398 1 0 0 1 -0.897468 1.266164 1.266164 -3.429797 2 2 0 0 -8.919894 -7.294550 -7.294550 5.669206 2 1 1 0 0.114361 0.942958 0.942958 -1.771556 2 1 0 1 0.722566 4.021145 4.021145 -7.319723 2 0 2 0 -8.593304 -4.574157 -4.574157 0.555010 2 0 1 1 -0.224304 -1.244538 -1.244538 2.264771 2 0 0 2 -7.009267 -12.787067 -12.787067 18.564867 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.601600 -0.175903 -0.975320 0.052625 -0.015942 0.024929 2 N -0.706871 0.229707 0.768062 -0.019376 0.005812 -0.024086 3 H -0.000420 -0.000133 -2.954308 -0.033249 0.010131 -0.000843 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.871318 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 430.2 Time prior to 1st pass: 430.2 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 239954 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1599518 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8446009596 -1.16D+02 1.13D-02 4.47D-02 430.7 d= 0,ls=0.0,diis 2 -92.8540709681 -9.47D-03 1.41D-03 6.74D-04 430.8 d= 0,ls=0.0,diis 3 -92.8540602904 1.07D-05 1.07D-03 1.42D-03 430.8 d= 0,ls=0.0,diis 4 -92.8541964457 -1.36D-04 3.31D-04 1.93D-04 430.8 d= 0,ls=0.0,diis 5 -92.8542186789 -2.22D-05 3.03D-05 3.01D-07 430.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8542187447 -6.58D-08 6.34D-06 1.91D-08 430.9 d= 0,ls=0.0,diis 7 -92.8542187473 -2.64D-09 1.91D-06 6.37D-10 430.9 Total DFT energy = -92.854218747335 One electron energy = -171.370600021274 Coulomb energy = 67.456669126005 Exchange-Corr. energy = -12.517907021189 Nuclear repulsion energy = 23.577619169122 Numeric. integr. density = 13.999999644402 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429529D+01 MO Center= -4.5D-01, 1.5D-01, 3.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984740 2 N s Vector 2 Occ=2.000000D+00 E=-1.018315D+01 MO Center= 3.8D-01, -1.1D-01, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984744 1 C s Vector 3 Occ=2.000000D+00 E=-9.584230D-01 MO Center= -1.3D-01, 4.6D-02, -6.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523825 2 N s 11 0.192847 2 N s 10 -0.190359 2 N s 2 0.175138 1 C s 6 0.164884 1 C s 3 -0.156626 1 C px 1 -0.152752 1 C s Vector 4 Occ=2.000000D+00 E=-5.592840D-01 MO Center= 1.4D-01, -4.0D-02, -9.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.428861 1 C s 15 -0.396933 2 N s 5 -0.297301 1 C pz 19 0.270086 3 H s 20 0.176463 3 H s 9 -0.157600 1 C pz Vector 5 Occ=2.000000D+00 E=-3.957441D-01 MO Center= -3.3D-01, 1.1D-01, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471957 2 N s 12 -0.347743 2 N px 16 -0.303797 2 N px 6 -0.302257 1 C s 5 -0.222216 1 C pz Vector 6 Occ=2.000000D+00 E=-3.676129D-01 MO Center= -8.5D-02, 3.3D-02, -5.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373944 2 N py 17 0.345069 2 N py 4 0.330818 1 C py 8 0.297187 1 C py Vector 7 Occ=2.000000D+00 E=-3.415459D-01 MO Center= 2.1D-02, 1.7D-03, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402220 2 N pz 18 0.362573 2 N pz 3 0.337911 1 C px 15 0.284314 2 N s 6 0.261235 1 C s 7 0.235385 1 C px Vector 8 Occ=0.000000D+00 E=-7.814565D-02 MO Center= 4.7D-02, -8.7D-03, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638395 1 C s 20 -0.551600 3 H s 16 -0.363071 2 N px 18 -0.329738 2 N pz 12 -0.292888 2 N px 7 0.265249 1 C px 14 -0.251602 2 N pz 3 0.241922 1 C px 19 -0.212246 3 H s Vector 9 Occ=0.000000D+00 E= 2.152014D-02 MO Center= 5.3D-02, -9.4D-03, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.638669 1 C py 17 -0.583868 2 N py 4 0.384681 1 C py 13 -0.377148 2 N py 7 0.195097 1 C px 16 -0.178355 2 N px Vector 10 Occ=0.000000D+00 E= 1.528309D-01 MO Center= 1.7D-02, -4.0D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.735986 3 H s 6 -1.101088 1 C s 9 0.992000 1 C pz 7 0.478876 1 C px 5 0.368964 1 C pz 18 -0.342259 2 N pz 16 -0.221197 2 N px 3 0.171760 1 C px Vector 11 Occ=0.000000D+00 E= 3.428235D-01 MO Center= 4.6D-01, -1.4D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.375177 2 N s 6 2.161993 1 C s 7 -1.455630 1 C px 9 1.398401 1 C pz 16 -0.798951 2 N px 18 0.731470 2 N pz 8 0.451600 1 C py 17 0.247689 2 N py Vector 12 Occ=0.000000D+00 E= 6.993635D-01 MO Center= 4.2D-01, -1.2D-01, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021250 1 C py 4 1.004776 1 C py 7 -0.311961 1 C px 3 0.306929 1 C px Vector 13 Occ=0.000000D+00 E= 7.398242D-01 MO Center= 6.8D-01, -2.0D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.965385 1 C pz 7 -0.910051 1 C px 3 0.884253 1 C px 20 -0.515510 3 H s 5 0.437226 1 C pz 8 0.273198 1 C py 4 -0.267940 1 C py 16 0.252614 2 N px 2 0.165275 1 C s Vector 14 Occ=0.000000D+00 E= 8.485300D-01 MO Center= 1.0D-01, -2.5D-02, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.313010 1 C s 5 0.906235 1 C pz 9 -0.784924 1 C pz 18 0.733840 2 N pz 15 -0.692366 2 N s 16 -0.680492 2 N px 3 -0.567018 1 C px 20 -0.409563 3 H s 19 -0.330665 3 H s 17 0.211516 2 N py Vector 15 Occ=0.000000D+00 E= 8.747384D-01 MO Center= -6.9D-02, 2.2D-02, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.196113 3 H s 20 -1.094897 3 H s 5 0.448736 1 C pz 9 -0.261788 1 C pz 2 0.227262 1 C s 12 -0.179782 2 N px 14 -0.172818 2 N pz Vector 16 Occ=0.000000D+00 E= 1.121428D+00 MO Center= -4.6D-01, 1.5D-01, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137094 2 N py 13 -0.995007 2 N py 8 -0.441572 1 C py 16 0.347354 2 N px 12 -0.303950 2 N px Vector 17 Occ=0.000000D+00 E= 1.127145D+00 MO Center= -5.8D-01, 1.9D-01, 5.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.081674 2 N pz 14 -0.895458 2 N pz 6 0.687826 1 C s 16 -0.673814 2 N px 12 0.557392 2 N px 15 -0.436209 2 N s 7 -0.399617 1 C px 17 0.211212 2 N py 3 0.179867 1 C px 9 0.180333 1 C pz center of mass -------------- x = -0.11807186 y = 0.04911012 z = -0.23671307 moments of inertia (a.u.) ------------------ 23.848027329017 4.951411362892 15.579450797161 4.951411362892 38.267075026826 -4.869898923126 15.579450797161 -4.869898923126 17.492455877607 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.081978 0.837818 0.837818 -1.593657 1 0 1 0 -0.029124 -0.345917 -0.345917 0.662710 1 0 0 1 -0.822364 1.920489 1.920489 -4.663343 2 2 0 0 -9.241935 -8.703494 -8.703494 8.165053 2 1 1 0 0.194629 1.374144 1.374144 -2.553658 2 1 0 1 0.846204 4.128357 4.128357 -7.410510 2 0 2 0 -8.683540 -4.742174 -4.742174 0.800808 2 0 1 1 -0.261259 -1.269663 -1.269663 2.278067 2 0 0 2 -6.824964 -11.533266 -11.533266 16.241568 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.723185 -0.211365 -0.940276 0.055969 -0.016883 0.042943 2 N -0.847439 0.275877 0.561794 -0.015480 0.004569 -0.032125 3 H -0.000695 -0.000243 -2.954246 -0.040489 0.012314 -0.010818 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 6 energy= -92.854219 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 431.2 Time prior to 1st pass: 431.2 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 299916 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1599416 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8216837964 -1.16D+02 1.35D-02 5.84D-02 431.6 d= 0,ls=0.0,diis 2 -92.8342631697 -1.26D-02 1.97D-03 1.05D-03 431.6 d= 0,ls=0.0,diis 3 -92.8340851799 1.78D-04 1.56D-03 3.54D-03 431.7 d= 0,ls=0.0,diis 4 -92.8344586753 -3.73D-04 3.40D-04 1.74D-04 431.7 d= 0,ls=0.0,diis 5 -92.8344792637 -2.06D-05 3.45D-05 3.25D-07 431.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8344793418 -7.81D-08 5.20D-06 3.69D-09 431.9 d= 0,ls=0.0,diis 7 -92.8344793426 -8.23D-10 5.51D-07 5.46D-11 432.0 Total DFT energy = -92.834479342588 One electron energy = -170.995077382227 Coulomb energy = 67.245475078708 Exchange-Corr. energy = -12.494639321022 Nuclear repulsion energy = 23.409762281953 Numeric. integr. density = 13.999999548865 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430305D+01 MO Center= -5.0D-01, 1.6D-01, 1.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984748 2 N s Vector 2 Occ=2.000000D+00 E=-1.018717D+01 MO Center= 4.5D-01, -1.3D-01, -4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984813 1 C s Vector 3 Occ=2.000000D+00 E=-9.666587D-01 MO Center= -1.3D-01, 4.9D-02, -1.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522511 2 N s 11 0.191605 2 N s 10 -0.189775 2 N s 3 -0.175743 1 C px 2 0.173007 1 C s 6 0.157799 1 C s 1 -0.150180 1 C s Vector 4 Occ=2.000000D+00 E=-5.393657D-01 MO Center= 1.3D-01, -3.5D-02, -8.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.450126 2 N s 6 0.423144 1 C s 5 -0.284874 1 C pz 19 0.257368 3 H s 20 0.190053 3 H s 9 -0.162776 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048495D-01 MO Center= -3.5D-01, 1.2D-01, 9.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481838 2 N s 12 -0.347145 2 N px 6 -0.343412 1 C s 16 -0.297055 2 N px 5 -0.219371 1 C pz Vector 6 Occ=2.000000D+00 E=-3.700776D-01 MO Center= -1.0D-01, 4.0D-02, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378928 2 N py 17 0.355294 2 N py 4 0.323963 1 C py 8 0.289113 1 C py Vector 7 Occ=2.000000D+00 E=-3.362641D-01 MO Center= 8.6D-02, -1.7D-02, -7.9D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.372723 1 C s 14 0.367570 2 N pz 3 0.351269 1 C px 18 0.351596 2 N pz 15 0.223631 2 N s 7 0.216852 1 C px Vector 8 Occ=0.000000D+00 E=-8.976590D-02 MO Center= -1.3D-02, 1.1D-02, -4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.579872 1 C s 20 -0.557043 3 H s 18 -0.407065 2 N pz 14 -0.317817 2 N pz 16 -0.296778 2 N px 12 -0.241685 2 N px 19 -0.225649 3 H s 7 0.219900 1 C px 3 0.208816 1 C px Vector 9 Occ=0.000000D+00 E= 1.856729D-02 MO Center= 8.7D-02, -1.8D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.635731 1 C py 17 -0.571553 2 N py 4 0.392224 1 C py 13 -0.373773 2 N py 7 0.194306 1 C px 16 -0.174691 2 N px Vector 10 Occ=0.000000D+00 E= 1.217170D-01 MO Center= 8.2D-02, -2.2D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.493705 3 H s 9 0.987414 1 C pz 6 -0.847092 1 C s 5 0.397781 1 C pz 7 0.374725 1 C px 18 -0.327125 2 N pz 16 -0.176037 2 N px 3 0.150188 1 C px Vector 11 Occ=0.000000D+00 E= 3.497432D-01 MO Center= 5.6D-01, -1.6D-01, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.327454 2 N s 6 2.285381 1 C s 7 -1.677284 1 C px 9 1.014156 1 C pz 16 -0.903034 2 N px 18 0.590808 2 N pz 8 0.519042 1 C py 20 -0.465161 3 H s 17 0.279730 2 N py 12 -0.151840 2 N px Vector 12 Occ=0.000000D+00 E= 7.007291D-01 MO Center= 4.9D-01, -1.4D-01, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.020519 1 C py 4 1.003967 1 C py 7 -0.311914 1 C px 3 0.306855 1 C px Vector 13 Occ=0.000000D+00 E= 7.465413D-01 MO Center= 7.7D-01, -2.3D-01, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.016289 1 C pz 7 0.884100 1 C px 3 -0.822039 1 C px 5 -0.593597 1 C pz 20 0.590961 3 H s 8 -0.263812 1 C py 4 0.247508 1 C py 16 -0.211733 2 N px 2 -0.179797 1 C s Vector 14 Occ=0.000000D+00 E= 8.279949D-01 MO Center= 1.3D-01, -3.1D-02, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.051426 1 C s 5 0.905266 1 C pz 20 -0.795681 3 H s 9 -0.755467 1 C pz 16 -0.647831 2 N px 3 -0.638233 1 C px 18 0.522886 2 N pz 15 -0.507657 2 N s 19 0.314186 3 H s 4 0.200778 1 C py Vector 15 Occ=0.000000D+00 E= 8.804256D-01 MO Center= -9.1D-02, 2.9D-02, -1.3D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.229989 3 H s 20 -0.869137 3 H s 15 0.658694 2 N s 6 -0.634358 1 C s 16 0.475941 2 N px 7 0.408665 1 C px 18 -0.395230 2 N pz 3 0.235663 1 C px 12 -0.163222 2 N px Vector 16 Occ=0.000000D+00 E= 1.106822D+00 MO Center= -4.6D-01, 1.5D-01, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.237930 2 N pz 14 -1.030628 2 N pz 7 -0.438498 1 C px 6 0.336152 1 C s 15 -0.268812 2 N s 9 -0.254891 1 C pz Vector 17 Occ=0.000000D+00 E= 1.115026D+00 MO Center= -5.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.135746 2 N py 13 -0.993635 2 N py 8 -0.443112 1 C py 16 0.347131 2 N px 12 -0.303696 2 N px center of mass -------------- x = -0.11169651 y = 0.05035237 z = -0.31532860 moments of inertia (a.u.) ------------------ 18.930928029828 6.467790188373 14.480581966322 6.467790188373 37.788159368431 -4.532579238204 14.480581966322 -4.532579238204 22.868039142728 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.055568 0.781510 0.781510 -1.507452 1 0 1 0 -0.021687 -0.350577 -0.350577 0.679467 1 0 0 1 -0.745854 2.489413 2.489413 -5.724679 2 2 0 0 -9.644234 -10.121339 -10.121339 10.598443 2 1 1 0 0.291224 1.800314 1.800314 -3.309404 2 1 0 1 0.896894 3.829922 3.829922 -6.762949 2 0 2 0 -8.804354 -4.920575 -4.920575 1.036796 2 0 1 1 -0.274597 -1.163276 -1.163276 2.051955 2 0 0 2 -6.634191 -10.384411 -10.384411 14.134632 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.851301 -0.247481 -0.870648 0.055074 -0.016483 0.055530 2 N -0.944924 0.309219 0.350471 -0.011087 0.003183 -0.032613 3 H -0.000789 -0.000181 -2.954091 -0.043987 0.013300 -0.022917 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- string: finished bead 7 energy= -92.834479 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 432.3 Time prior to 1st pass: 432.3 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300125 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600541 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7986742617 -1.16D+02 1.54D-02 6.88D-02 433.1 d= 0,ls=0.0,diis 2 -92.8140741529 -1.54D-02 2.45D-03 1.44D-03 433.2 d= 0,ls=0.0,diis 3 -92.8137398746 3.34D-04 1.96D-03 5.53D-03 433.3 d= 0,ls=0.0,diis 4 -92.8143362447 -5.96D-04 3.62D-04 1.71D-04 433.3 d= 0,ls=0.0,diis 5 -92.8143568500 -2.06D-05 4.59D-05 4.23D-07 433.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8143569416 -9.16D-08 1.16D-05 6.91D-08 433.4 d= 0,ls=0.0,diis 7 -92.8143569539 -1.23D-08 2.11D-06 8.21D-10 433.5 Total DFT energy = -92.814356953876 One electron energy = -170.536348281592 Coulomb energy = 66.987836549063 Exchange-Corr. energy = -12.469369330028 Nuclear repulsion energy = 23.203524108682 Numeric. integr. density = 13.999999552880 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431153D+01 MO Center= -5.2D-01, 1.7D-01, 7.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984714 2 N s Vector 2 Occ=2.000000D+00 E=-1.019225D+01 MO Center= 5.2D-01, -1.5D-01, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984847 1 C s Vector 3 Occ=2.000000D+00 E=-9.753185D-01 MO Center= -1.2D-01, 4.6D-02, -1.8D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.527330 2 N s 10 -0.189718 2 N s 11 0.190104 2 N s 3 -0.188332 1 C px 2 0.169828 1 C s 12 0.162112 2 N px Vector 4 Occ=2.000000D+00 E=-5.184270D-01 MO Center= 9.8D-02, -2.4D-02, -7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.484696 2 N s 6 -0.400024 1 C s 5 0.269007 1 C pz 19 -0.242953 3 H s 20 -0.208433 3 H s 9 0.169308 1 C pz 14 0.157995 2 N pz Vector 5 Occ=2.000000D+00 E=-4.165481D-01 MO Center= -3.5D-01, 1.2D-01, -9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.497756 2 N s 6 -0.388121 1 C s 12 -0.338120 2 N px 16 -0.277020 2 N px 5 -0.204997 1 C pz 20 0.155301 3 H s Vector 6 Occ=2.000000D+00 E=-3.727857D-01 MO Center= -1.0D-01, 4.1D-02, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.384198 2 N py 17 0.366229 2 N py 4 0.316700 1 C py 8 0.280325 1 C py Vector 7 Occ=2.000000D+00 E=-3.305050D-01 MO Center= 2.0D-01, -5.1D-02, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.484797 1 C s 3 0.363495 1 C px 18 0.315210 2 N pz 14 0.309103 2 N pz 12 -0.209661 2 N px 7 0.194367 1 C px 16 -0.187703 2 N px 15 0.151270 2 N s Vector 8 Occ=0.000000D+00 E=-9.547688D-02 MO Center= -7.4D-02, 3.0D-02, -5.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.600368 3 H s 6 -0.506060 1 C s 18 0.471901 2 N pz 14 0.368089 2 N pz 19 0.240648 3 H s 16 0.215689 2 N px 12 0.178672 2 N px 7 -0.177435 1 C px 3 -0.167019 1 C px Vector 9 Occ=0.000000D+00 E= 1.523515D-02 MO Center= 1.4D-01, -3.3D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631548 1 C py 17 -0.557807 2 N py 4 0.400883 1 C py 13 -0.369923 2 N py 7 0.193126 1 C px 16 -0.170575 2 N px Vector 10 Occ=0.000000D+00 E= 8.115038D-02 MO Center= 1.8D-01, -5.0D-02, -8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.201190 3 H s 9 0.923712 1 C pz 6 -0.612292 1 C s 5 0.428579 1 C pz 18 -0.322362 2 N pz 7 0.281427 1 C px 14 -0.150246 2 N pz Vector 11 Occ=0.000000D+00 E= 3.598169D-01 MO Center= 6.1D-01, -1.8D-01, -5.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.307644 1 C s 15 -2.286441 2 N s 7 -1.836117 1 C px 16 -1.000697 2 N px 9 0.684811 1 C pz 20 -0.614024 3 H s 8 0.566447 1 C py 18 0.418093 2 N pz 17 0.309043 2 N py 12 -0.181606 2 N px Vector 12 Occ=0.000000D+00 E= 7.021998D-01 MO Center= 5.7D-01, -1.7D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.019973 1 C py 4 1.002715 1 C py 7 -0.311902 1 C px 3 0.306624 1 C px Vector 13 Occ=0.000000D+00 E= 7.479814D-01 MO Center= 7.6D-01, -2.2D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.134645 1 C pz 5 -0.794565 1 C pz 20 0.794557 3 H s 7 0.720308 1 C px 3 -0.652450 1 C px 8 -0.212030 1 C py 4 0.193748 1 C py 2 -0.172737 1 C s 19 -0.171880 3 H s 16 -0.158983 2 N px Vector 14 Occ=0.000000D+00 E= 8.085500D-01 MO Center= 2.4D-01, -6.6D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.914571 1 C s 3 0.862041 1 C px 5 -0.695677 1 C pz 16 0.685864 2 N px 9 0.565296 1 C pz 20 0.537113 3 H s 15 0.439477 2 N s 18 -0.360495 2 N pz 4 -0.268657 1 C py 19 -0.235698 3 H s Vector 15 Occ=0.000000D+00 E= 8.637964D-01 MO Center= -1.7D-02, 6.5D-03, -1.3D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.222614 3 H s 20 -0.964216 3 H s 15 0.752449 2 N s 7 0.582547 1 C px 16 0.497996 2 N px 6 -0.472400 1 C s 18 -0.470087 2 N pz 5 -0.186071 1 C pz 8 -0.176936 1 C py 9 0.165932 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091003D+00 MO Center= -5.1D-01, 1.7D-01, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.111536 2 N pz 14 -1.000013 2 N pz 9 -0.360029 1 C pz 6 0.327184 1 C s 16 0.318172 2 N px 7 -0.284072 1 C px 12 -0.263845 2 N px 2 -0.218580 1 C s Vector 17 Occ=0.000000D+00 E= 1.107961D+00 MO Center= -5.3D-01, 1.7D-01, 8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133998 2 N py 13 -0.992140 2 N py 8 -0.444854 1 C py 16 0.346769 2 N px 12 -0.303391 2 N px center of mass -------------- x = -0.07521866 y = 0.04115470 z = -0.37222156 moments of inertia (a.u.) ------------------ 14.746581120402 7.804275443278 11.825375603293 7.804275443278 37.573728761235 -3.705660419198 11.825375603293 -3.705660419198 27.653962806181 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.014329 0.514605 0.514605 -1.014882 1 0 1 0 -0.009334 -0.282262 -0.282262 0.555189 1 0 0 1 -0.682529 2.905067 2.905067 -6.492663 2 2 0 0 -10.090019 -11.392602 -11.392602 12.695185 2 1 1 0 0.394802 2.169127 2.169127 -3.943452 2 1 0 1 0.839993 3.186368 3.186368 -5.532743 2 0 2 0 -8.942644 -5.086030 -5.086030 1.229416 2 0 1 1 -0.253814 -0.950028 -0.950028 1.646241 2 0 0 2 -6.437984 -9.402236 -9.402236 12.366487 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.986072 -0.286215 -0.762392 0.046359 -0.013756 0.057843 2 N -0.990033 0.324676 0.147948 -0.006845 0.001922 -0.023517 3 H -0.001088 -0.000252 -2.953949 -0.039514 0.011834 -0.034326 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.814357 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 433.7 Time prior to 1st pass: 433.7 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300125 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600541 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7809637178 -1.16D+02 1.68D-02 7.42D-02 434.0 d= 0,ls=0.0,diis 2 -92.7985137231 -1.76D-02 2.61D-03 1.67D-03 434.0 d= 0,ls=0.0,diis 3 -92.7982073592 3.06D-04 2.07D-03 5.67D-03 434.1 d= 0,ls=0.0,diis 4 -92.7988186484 -6.11D-04 3.99D-04 1.88D-04 434.1 d= 0,ls=0.0,diis 5 -92.7988412076 -2.26D-05 5.74D-05 5.67D-07 434.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.7988413182 -1.11D-07 1.73D-05 1.70D-07 434.1 d= 0,ls=0.0,diis 7 -92.7988413490 -3.08D-08 2.21D-06 8.54D-10 434.2 Total DFT energy = -92.798841348959 One electron energy = -170.065316006153 Coulomb energy = 66.725875650100 Exchange-Corr. energy = -12.448188980393 Nuclear repulsion energy = 22.988787987488 Numeric. integr. density = 13.999999610944 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431903D+01 MO Center= -5.3D-01, 1.7D-01, -2.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984661 2 N s Vector 2 Occ=2.000000D+00 E=-1.019754D+01 MO Center= 5.8D-01, -1.7D-01, -3.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984842 1 C s Vector 3 Occ=2.000000D+00 E=-9.823812D-01 MO Center= -1.0D-01, 3.7D-02, -2.2D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.535617 2 N s 3 -0.194330 1 C px 10 -0.190047 2 N s 11 0.188549 2 N s 12 0.171173 2 N px 2 0.166047 1 C s Vector 4 Occ=2.000000D+00 E=-4.991239D-01 MO Center= 5.4D-02, -1.3D-02, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.485909 2 N s 6 -0.353883 1 C s 5 0.255107 1 C pz 19 -0.231114 3 H s 20 -0.229027 3 H s 14 0.200061 2 N pz 9 0.176363 1 C pz 18 0.163701 2 N pz Vector 5 Occ=2.000000D+00 E=-4.309396D-01 MO Center= -3.4D-01, 1.1D-01, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.524405 2 N s 6 -0.438316 1 C s 12 -0.320256 2 N px 16 -0.245402 2 N px 5 -0.172826 1 C pz 20 0.173203 3 H s 2 -0.155693 1 C s Vector 6 Occ=2.000000D+00 E=-3.747928D-01 MO Center= -1.0D-01, 3.7D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.388545 2 N py 17 0.376373 2 N py 4 0.309967 1 C py 8 0.272500 1 C py Vector 7 Occ=2.000000D+00 E=-3.247951D-01 MO Center= 3.3D-01, -9.5D-02, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.574981 1 C s 3 0.372924 1 C px 12 -0.262782 2 N px 16 -0.253448 2 N px 18 0.250808 2 N pz 14 0.231590 2 N pz 7 0.176974 1 C px Vector 8 Occ=0.000000D+00 E=-9.334253D-02 MO Center= -1.3D-01, 4.3D-02, -7.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.684560 3 H s 18 0.516131 2 N pz 6 -0.422365 1 C s 14 0.395603 2 N pz 19 0.256684 3 H s Vector 9 Occ=0.000000D+00 E= 1.150688D-02 MO Center= 1.9D-01, -5.2D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.625649 1 C py 17 -0.544117 2 N py 4 0.409410 1 C py 13 -0.365912 2 N py 7 0.192065 1 C px 16 -0.167041 2 N px Vector 10 Occ=0.000000D+00 E= 3.990088D-02 MO Center= 2.8D-01, -8.2D-02, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.910209 3 H s 9 0.852908 1 C pz 5 0.458531 1 C pz 6 -0.415691 1 C s 18 -0.332983 2 N pz 7 0.194456 1 C px 14 -0.180131 2 N pz Vector 11 Occ=0.000000D+00 E= 3.693281D-01 MO Center= 6.4D-01, -1.9D-01, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.254199 1 C s 15 -2.238262 2 N s 7 -1.927404 1 C px 16 -1.075187 2 N px 20 -0.617855 3 H s 8 0.593306 1 C py 9 0.387049 1 C pz 17 0.330996 2 N py 18 0.221425 2 N pz 12 -0.208780 2 N px Vector 12 Occ=0.000000D+00 E= 7.038126D-01 MO Center= 6.3D-01, -1.9D-01, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.019536 1 C py 4 1.000916 1 C py 7 -0.312989 1 C px 3 0.307275 1 C px Vector 13 Occ=0.000000D+00 E= 7.385606D-01 MO Center= 5.9D-01, -1.8D-01, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.141954 1 C pz 20 0.986890 3 H s 5 -0.857946 1 C pz 3 -0.472597 1 C px 7 0.469716 1 C px 19 -0.420364 3 H s 16 -0.183096 2 N px Vector 14 Occ=0.000000D+00 E= 7.904337D-01 MO Center= 3.1D-01, -8.9D-02, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.902393 1 C px 6 -0.800680 1 C s 16 0.770449 2 N px 5 -0.601132 1 C pz 15 0.570916 2 N s 9 0.539450 1 C pz 18 -0.350315 2 N pz 4 -0.279530 1 C py 19 0.254650 3 H s 17 -0.237980 2 N py Vector 15 Occ=0.000000D+00 E= 8.429890D-01 MO Center= 2.5D-01, -7.7D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.117184 3 H s 20 -0.994310 3 H s 7 0.698806 1 C px 15 0.525959 2 N s 3 -0.412254 1 C px 18 -0.366354 2 N pz 9 0.227244 1 C pz 8 -0.213580 1 C py 12 -0.182120 2 N px 2 -0.178348 1 C s Vector 16 Occ=0.000000D+00 E= 1.084519D+00 MO Center= -4.6D-01, 1.5D-01, -7.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.020174 2 N pz 14 0.949172 2 N pz 2 0.536406 1 C s 6 -0.479469 1 C s 9 0.372608 1 C pz 16 -0.352656 2 N px 12 0.236685 2 N px 7 0.150316 1 C px Vector 17 Occ=0.000000D+00 E= 1.101240D+00 MO Center= -5.4D-01, 1.7D-01, -2.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.130998 2 N py 13 -0.990603 2 N py 8 -0.445318 1 C py 16 0.347193 2 N px 12 -0.304095 2 N px center of mass -------------- x = -0.03495795 y = 0.02066617 z = -0.41224513 moments of inertia (a.u.) ------------------ 11.602837715275 8.865345234177 7.878890944159 8.865345234177 37.642358401520 -2.455695154150 7.878890944159 -2.455695154150 31.503133588568 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020990 0.225083 0.225083 -0.471156 1 0 1 0 0.003742 -0.137363 -0.137363 0.278468 1 0 0 1 -0.646855 3.192980 3.192980 -7.032815 2 2 0 0 -10.525569 -12.463086 -12.463086 14.400603 2 1 1 0 0.495467 2.468699 2.468699 -4.441931 2 1 0 1 0.636824 2.189996 2.189996 -3.743168 2 0 2 0 -9.072314 -5.221913 -5.221913 1.371513 2 0 1 1 -0.191831 -0.652534 -0.652534 1.113238 2 0 0 2 -6.230149 -8.644575 -8.644575 11.059002 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.099998 -0.328626 -0.621364 0.032489 -0.009779 0.046827 2 N -1.009995 0.321502 -0.050120 -0.007014 0.002137 -0.003812 3 H -0.001177 -0.000290 -2.953787 -0.025474 0.007641 -0.043015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.798841 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 434.4 Time prior to 1st pass: 434.4 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300125 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600541 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7730561248 -1.16D+02 1.76D-02 7.54D-02 434.6 d= 0,ls=0.0,diis 2 -92.7917142755 -1.87D-02 2.45D-03 1.69D-03 434.6 d= 0,ls=0.0,diis 3 -92.7915810177 1.33D-04 1.91D-03 4.25D-03 434.6 d= 0,ls=0.0,diis 4 -92.7920277690 -4.47D-04 4.43D-04 2.27D-04 434.7 d= 0,ls=0.0,diis 5 -92.7920545524 -2.68D-05 6.03D-05 6.16D-07 434.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.7920546838 -1.31D-07 1.80D-05 1.54D-07 434.8 d= 0,ls=0.0,diis 7 -92.7920547122 -2.84D-08 4.78D-06 3.39D-09 434.8 Total DFT energy = -92.792054712188 One electron energy = -169.735280766838 Coulomb energy = 66.544937775812 Exchange-Corr. energy = -12.437294622485 Nuclear repulsion energy = 22.835582901322 Numeric. integr. density = 14.000000049046 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432269D+01 MO Center= -5.1D-01, 1.6D-01, -1.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984630 2 N s Vector 2 Occ=2.000000D+00 E=-1.020226D+01 MO Center= 6.5D-01, -1.9D-01, -2.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984806 1 C s Vector 3 Occ=2.000000D+00 E=-9.870581D-01 MO Center= -6.6D-02, 2.7D-02, -2.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.544983 2 N s 3 -0.194488 1 C px 10 -0.190655 2 N s 11 0.186964 2 N s 12 0.175622 2 N px 2 0.162418 1 C s Vector 4 Occ=2.000000D+00 E=-4.824257D-01 MO Center= 3.0D-02, -4.4D-03, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.389939 2 N s 20 -0.265102 3 H s 5 0.254852 1 C pz 14 0.254556 2 N pz 6 -0.234487 1 C s 19 -0.232422 3 H s 18 0.226715 2 N pz 9 0.184248 1 C pz Vector 5 Occ=2.000000D+00 E=-4.467772D-01 MO Center= -3.2D-01, 1.0D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.604462 2 N s 6 -0.517094 1 C s 12 -0.300847 2 N px 16 -0.211879 2 N px 2 -0.175427 1 C s Vector 6 Occ=2.000000D+00 E=-3.755889D-01 MO Center= -7.4D-02, 3.0D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.390907 2 N py 17 0.384193 2 N py 4 0.305566 1 C py 8 0.267134 1 C py Vector 7 Occ=2.000000D+00 E=-3.200831D-01 MO Center= 4.5D-01, -1.3D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.631664 1 C s 3 0.377594 1 C px 12 -0.294868 2 N px 16 -0.295300 2 N px 18 0.172192 2 N pz 7 0.168241 1 C px Vector 8 Occ=0.000000D+00 E=-8.146701D-02 MO Center= -1.4D-01, 4.6D-02, -9.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.818399 3 H s 18 0.521023 2 N pz 14 0.385144 2 N pz 6 -0.339629 1 C s 19 0.274549 3 H s 15 -0.231708 2 N s Vector 9 Occ=0.000000D+00 E= 5.434461D-03 MO Center= 3.7D-01, -1.1D-01, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.788782 1 C pz 20 0.593879 3 H s 5 0.477161 1 C pz 18 -0.382525 2 N pz 6 -0.249724 1 C s 14 -0.234588 2 N pz Vector 10 Occ=0.000000D+00 E= 8.586675D-03 MO Center= 2.5D-01, -6.8D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.619800 1 C py 17 -0.534346 2 N py 4 0.416454 1 C py 13 -0.362557 2 N py 7 0.190255 1 C px 16 -0.164033 2 N px Vector 11 Occ=0.000000D+00 E= 3.760515D-01 MO Center= 6.8D-01, -2.0D-01, -2.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.191459 2 N s 6 2.168861 1 C s 7 -1.954427 1 C px 16 -1.114841 2 N px 8 0.600684 1 C py 20 -0.532884 3 H s 17 0.342397 2 N py 12 -0.226206 2 N px Vector 12 Occ=0.000000D+00 E= 7.052841D-01 MO Center= 6.9D-01, -2.1D-01, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.019978 1 C py 4 0.999331 1 C py 7 -0.313109 1 C px 3 0.306775 1 C px Vector 13 Occ=0.000000D+00 E= 7.234121D-01 MO Center= 4.0D-01, -1.2D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.131980 3 H s 9 0.947877 1 C pz 5 -0.714520 1 C pz 19 -0.639635 3 H s 3 -0.499658 1 C px 7 0.365979 1 C px 16 -0.327259 2 N px 15 -0.248221 2 N s Vector 14 Occ=0.000000D+00 E= 7.619270D-01 MO Center= 4.7D-01, -1.4D-01, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.811650 1 C pz 5 -0.753025 1 C pz 3 0.693793 1 C px 16 0.618223 2 N px 6 -0.542945 1 C s 15 0.484352 2 N s 19 0.398746 3 H s 18 -0.281077 2 N pz 4 -0.217202 1 C py 17 -0.191356 2 N py Vector 15 Occ=0.000000D+00 E= 8.453554D-01 MO Center= 4.2D-01, -1.3D-01, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.912670 3 H s 20 -0.873995 3 H s 3 -0.700583 1 C px 7 0.653767 1 C px 18 -0.324211 2 N pz 6 0.313133 1 C s 15 0.303929 2 N s 9 0.238660 1 C pz 12 -0.232831 2 N px 4 0.214023 1 C py Vector 16 Occ=0.000000D+00 E= 1.083705D+00 MO Center= -2.7D-01, 9.1D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.934571 2 N pz 14 -0.866343 2 N pz 2 -0.824531 1 C s 6 0.697106 1 C s 9 -0.343867 1 C pz 16 0.300298 2 N px 20 -0.190614 3 H s 19 0.178864 3 H s 12 -0.170607 2 N px Vector 17 Occ=0.000000D+00 E= 1.096503D+00 MO Center= -5.1D-01, 1.6D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.127941 2 N py 13 -0.990113 2 N py 8 -0.444966 1 C py 16 0.346229 2 N px 12 -0.303921 2 N px center of mass -------------- x = 0.04216536 y = 0.00047853 z = -0.44316549 moments of inertia (a.u.) ------------------ 9.883320473582 9.493986700989 3.241907085569 9.493986700989 37.831724501834 -1.034287093926 3.241907085569 -1.034287093926 33.788788448485 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.039064 -0.304619 -0.304619 0.570174 1 0 1 0 0.008363 0.001239 0.001239 0.005884 1 0 0 1 -0.643330 3.403364 3.403364 -7.450058 2 2 0 0 -10.849672 -13.153277 -13.153277 15.456882 2 1 1 0 0.573476 2.659868 2.659868 -4.746261 2 1 0 1 0.331135 1.101266 1.101266 -1.871397 2 0 2 0 -9.161942 -5.310947 -5.310947 1.459951 2 0 1 1 -0.095359 -0.305025 -0.305025 0.514691 2 0 0 2 -6.044932 -8.253366 -8.253366 10.461801 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.220796 -0.361500 -0.473858 0.017700 -0.005277 0.027915 2 N -0.964722 0.310727 -0.236179 -0.011169 0.003549 0.021366 3 H -0.001550 -0.000204 -2.953657 -0.006531 0.001728 -0.049281 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.792055 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 435.0 Time prior to 1st pass: 435.0 #quartets = 3.038D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7761734402 -1.16D+02 1.78D-02 7.41D-02 436.3 d= 0,ls=0.0,diis 2 -92.7949661106 -1.88D-02 2.17D-03 1.57D-03 436.3 d= 0,ls=0.0,diis 3 -92.7949947246 -2.86D-05 1.65D-03 2.71D-03 436.3 d= 0,ls=0.0,diis 4 -92.7952630379 -2.68D-04 4.89D-04 2.97D-04 436.4 d= 0,ls=0.0,diis 5 -92.7952972305 -3.42D-05 5.85D-05 6.10D-07 436.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7952973808 -1.50D-07 1.52D-05 8.02D-08 436.4 d= 0,ls=0.0,diis 7 -92.7952973953 -1.45D-08 6.58D-06 6.56D-09 436.5 Total DFT energy = -92.795297395310 One electron energy = -169.606987805826 Coulomb energy = 66.479593689516 Exchange-Corr. energy = -12.437425916476 Nuclear repulsion energy = 22.769522637475 Numeric. integr. density = 13.999998360479 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432106D+01 MO Center= -4.7D-01, 1.5D-01, -2.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984644 2 N s Vector 2 Occ=2.000000D+00 E=-1.020612D+01 MO Center= 6.9D-01, -2.0D-01, -1.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984759 1 C s Vector 3 Occ=2.000000D+00 E=-9.880349D-01 MO Center= -2.8D-02, 1.6D-02, -2.9D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555101 2 N s 10 -0.191619 2 N s 3 -0.189887 1 C px 11 0.185480 2 N s 12 0.176362 2 N px 2 0.159281 1 C s Vector 4 Occ=2.000000D+00 E=-4.808135D-01 MO Center= -9.0D-02, 3.3D-02, -6.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.309988 2 N pz 20 -0.302069 3 H s 18 0.283799 2 N pz 19 -0.230407 3 H s 5 0.216725 1 C pz 6 0.165730 1 C s Vector 5 Occ=2.000000D+00 E=-4.507790D-01 MO Center= -1.7D-01, 6.1D-02, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.705279 2 N s 6 -0.545418 1 C s 12 -0.247868 2 N px 16 -0.172004 2 N px 2 -0.167112 1 C s 10 -0.157262 2 N s Vector 6 Occ=2.000000D+00 E=-3.745875D-01 MO Center= -4.0D-02, 2.1D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.390792 2 N py 17 0.389327 2 N py 4 0.303739 1 C py 8 0.264376 1 C py Vector 7 Occ=2.000000D+00 E=-3.169956D-01 MO Center= 5.4D-01, -1.6D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.656294 1 C s 3 0.374738 1 C px 16 -0.315609 2 N px 12 -0.309780 2 N px 7 0.164008 1 C px Vector 8 Occ=0.000000D+00 E=-6.485055D-02 MO Center= 2.1D-03, 1.1D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.968175 3 H s 18 0.400231 2 N pz 15 -0.351551 2 N s 9 0.296721 1 C pz 19 0.291694 3 H s 14 0.279156 2 N pz 6 -0.272957 1 C s 5 0.216615 1 C pz Vector 9 Occ=0.000000D+00 E=-1.252643D-02 MO Center= 3.2D-01, -9.1D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.684530 1 C pz 18 -0.538138 2 N pz 5 0.437531 1 C pz 14 -0.349981 2 N pz Vector 10 Occ=0.000000D+00 E= 6.880871D-03 MO Center= 2.9D-01, -8.2D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.614717 1 C py 17 -0.529652 2 N py 4 0.421161 1 C py 13 -0.359669 2 N py 7 0.188836 1 C px 16 -0.162713 2 N px Vector 11 Occ=0.000000D+00 E= 3.790576D-01 MO Center= 7.0D-01, -2.1D-01, -1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.147165 2 N s 6 2.078953 1 C s 7 -1.928379 1 C px 16 -1.119094 2 N px 8 0.591625 1 C py 20 -0.412049 3 H s 17 0.342754 2 N py 12 -0.229486 2 N px 18 -0.161705 2 N pz Vector 12 Occ=0.000000D+00 E= 7.066906D-01 MO Center= 7.4D-01, -2.2D-01, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021027 1 C py 4 0.997859 1 C py 7 -0.313698 1 C px 3 0.306598 1 C px Vector 13 Occ=0.000000D+00 E= 7.089708D-01 MO Center= 2.8D-01, -8.3D-02, -8.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.175795 3 H s 19 -0.760914 3 H s 9 0.669237 1 C pz 3 -0.603860 1 C px 5 -0.496367 1 C pz 7 0.434438 1 C px 16 -0.414848 2 N px 15 -0.274722 2 N s 4 0.182428 1 C py Vector 14 Occ=0.000000D+00 E= 7.430133D-01 MO Center= 6.7D-01, -2.0D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.029292 1 C pz 5 -0.897905 1 C pz 3 0.535106 1 C px 16 0.387005 2 N px 6 -0.333584 1 C s 15 0.273995 2 N s 19 0.237565 3 H s 4 -0.170121 1 C py 18 -0.166329 2 N pz 7 -0.150608 1 C px Vector 15 Occ=0.000000D+00 E= 8.564933D-01 MO Center= 4.0D-01, -1.2D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.857903 3 H s 19 0.835637 3 H s 3 -0.750517 1 C px 7 0.537667 1 C px 6 0.409278 1 C s 18 -0.361865 2 N pz 12 -0.287195 2 N px 14 0.248460 2 N pz 5 -0.234840 1 C pz 4 0.229057 1 C py Vector 16 Occ=0.000000D+00 E= 1.084801D+00 MO Center= -1.2D-02, 1.2D-02, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.065640 1 C s 6 -0.933939 1 C s 18 -0.832863 2 N pz 14 0.756315 2 N pz 9 0.303647 1 C pz 20 0.211995 3 H s 19 -0.203509 3 H s 16 -0.184354 2 N px Vector 17 Occ=0.000000D+00 E= 1.094397D+00 MO Center= -4.7D-01, 1.5D-01, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124402 2 N py 13 -0.990618 2 N py 8 -0.442976 1 C py 16 0.345403 2 N px 12 -0.304306 2 N px center of mass -------------- x = 0.11726004 y = -0.02097955 z = -0.46814661 moments of inertia (a.u.) ------------------ 9.512547916444 9.675336905110 -1.870978684365 9.675336905110 38.077910572539 0.532928660812 -1.870978684365 0.532928660812 34.503067762973 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024029 -0.804037 -0.804037 1.584045 1 0 1 0 0.003112 0.143508 0.143508 -0.283903 1 0 0 1 -0.665848 3.560605 3.560605 -7.787058 2 2 0 0 -10.999777 -13.475675 -13.475675 15.951572 2 1 1 0 0.611799 2.741146 2.741146 -4.870492 2 1 0 1 -0.053689 -0.125058 -0.125058 0.196427 2 0 2 0 -9.193413 -5.341827 -5.341827 1.490241 2 0 1 1 0.024340 0.078811 0.078811 -0.133282 2 0 0 2 -5.900724 -8.229758 -8.229758 10.558793 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.311197 -0.386764 -0.312930 0.009652 -0.002909 0.008827 2 N -0.897309 0.290989 -0.422288 -0.021297 0.006828 0.044692 3 H -0.001979 -0.000239 -2.953465 0.011645 -0.003919 -0.053519 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.795297 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 436.7 Time prior to 1st pass: 436.7 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7887232637 -1.16D+02 1.73D-02 6.98D-02 437.3 d= 0,ls=0.0,diis 2 -92.8064839521 -1.78D-02 1.88D-03 1.36D-03 437.3 d= 0,ls=0.0,diis 3 -92.8066138784 -1.30D-04 1.41D-03 1.53D-03 437.4 d= 0,ls=0.0,diis 4 -92.8067425119 -1.29D-04 5.35D-04 3.96D-04 437.4 d= 0,ls=0.0,diis 5 -92.8067872638 -4.48D-05 5.62D-05 6.03D-07 437.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8067874259 -1.62D-07 1.15D-05 3.03D-08 437.5 d= 0,ls=0.0,diis 7 -92.8067874317 -5.85D-09 5.41D-06 4.70D-09 437.5 Total DFT energy = -92.806787431723 One electron energy = -169.675081422520 Coulomb energy = 66.524842557136 Exchange-Corr. energy = -12.446777817610 Nuclear repulsion energy = 22.790229251271 Numeric. integr. density = 13.999999607534 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431553D+01 MO Center= -4.2D-01, 1.4D-01, -3.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984694 2 N s Vector 2 Occ=2.000000D+00 E=-1.020809D+01 MO Center= 7.3D-01, -2.1D-01, -7.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984709 1 C s Vector 3 Occ=2.000000D+00 E=-9.851519D-01 MO Center= 1.3D-02, 6.0D-03, -3.3D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.567028 2 N s 10 -0.193282 2 N s 11 0.184669 2 N s 3 -0.180786 1 C px 12 0.173000 2 N px 2 0.156484 1 C s Vector 4 Occ=2.000000D+00 E=-5.025956D-01 MO Center= -1.4D-01, 5.2D-02, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.322072 1 C s 14 0.310954 2 N pz 18 0.269261 2 N pz 20 -0.268588 3 H s 15 -0.256547 2 N s 19 -0.216349 3 H s 12 0.162247 2 N px Vector 5 Occ=2.000000D+00 E=-4.356173D-01 MO Center= -6.8D-02, 3.1D-02, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.631197 2 N s 6 -0.459917 1 C s 12 -0.222012 2 N px 16 -0.174050 2 N px 14 0.150022 2 N pz Vector 6 Occ=2.000000D+00 E=-3.721262D-01 MO Center= -5.7D-04, 1.1D-02, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.393735 2 N py 13 0.389807 2 N py 4 0.302404 1 C py 8 0.261728 1 C py Vector 7 Occ=2.000000D+00 E=-3.149862D-01 MO Center= 5.9D-01, -1.7D-01, -3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.667561 1 C s 3 0.359690 1 C px 16 -0.320166 2 N px 12 -0.309810 2 N px 7 0.155850 1 C px Vector 8 Occ=0.000000D+00 E=-6.262589D-02 MO Center= 3.2D-01, -9.4D-02, -8.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.829851 3 H s 9 0.533050 1 C pz 5 0.395882 1 C pz 15 -0.374702 2 N s 19 0.260204 3 H s 6 -0.189555 1 C s Vector 9 Occ=0.000000D+00 E= 3.751570D-03 MO Center= 1.0D-01, -2.4D-02, -5.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.676356 2 N pz 20 0.585423 3 H s 9 -0.462909 1 C pz 14 0.421410 2 N pz 15 -0.337583 2 N s 5 -0.273390 1 C pz 16 -0.166852 2 N px Vector 10 Occ=0.000000D+00 E= 6.454446D-03 MO Center= 3.4D-01, -9.3D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.611926 1 C py 17 -0.528031 2 N py 4 0.424075 1 C py 13 -0.355829 2 N py 7 0.188983 1 C px 16 -0.163077 2 N px Vector 11 Occ=0.000000D+00 E= 3.800623D-01 MO Center= 7.0D-01, -2.0D-01, -2.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.101873 2 N s 6 2.004547 1 C s 7 -1.860026 1 C px 16 -1.086358 2 N px 8 0.571317 1 C py 9 -0.367641 1 C pz 18 -0.353343 2 N pz 17 0.332504 2 N py 20 -0.312437 3 H s 12 -0.217870 2 N px Vector 12 Occ=0.000000D+00 E= 7.054438D-01 MO Center= 3.1D-01, -9.0D-02, -8.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.096749 3 H s 19 -0.760469 3 H s 3 -0.669227 1 C px 7 0.550563 1 C px 9 0.545716 1 C pz 5 -0.405576 1 C pz 16 -0.398784 2 N px 4 0.203223 1 C py 15 -0.192194 2 N s 8 -0.165384 1 C py Vector 13 Occ=0.000000D+00 E= 7.089064D-01 MO Center= 7.7D-01, -2.3D-01, -6.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021802 1 C py 4 0.996537 1 C py 7 -0.315562 1 C px 3 0.307758 1 C px Vector 14 Occ=0.000000D+00 E= 7.340626D-01 MO Center= 7.6D-01, -2.2D-01, -1.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.073367 1 C pz 5 -0.933445 1 C pz 3 0.478735 1 C px 7 -0.243065 1 C px 16 0.233008 2 N px 6 -0.207481 1 C s 4 -0.155783 1 C py 20 0.155792 3 H s Vector 15 Occ=0.000000D+00 E= 8.707250D-01 MO Center= 3.3D-01, -9.4D-02, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.907536 3 H s 19 0.839467 3 H s 3 -0.719135 1 C px 6 0.448017 1 C s 7 0.405893 1 C px 18 -0.398597 2 N pz 12 -0.343407 2 N px 5 -0.276811 1 C pz 14 0.260775 2 N pz 4 0.219742 1 C py Vector 16 Occ=0.000000D+00 E= 1.085458D+00 MO Center= 2.4D-01, -6.2D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.240722 1 C s 6 -1.137942 1 C s 18 -0.715488 2 N pz 14 0.629180 2 N pz 9 0.267109 1 C pz 19 -0.220482 3 H s 20 0.216584 3 H s 15 0.173478 2 N s Vector 17 Occ=0.000000D+00 E= 1.093865D+00 MO Center= -4.2D-01, 1.4D-01, -3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.120305 2 N py 13 -0.991576 2 N py 8 -0.439670 1 C py 16 0.345985 2 N px 12 -0.306230 2 N px center of mass -------------- x = 0.19480721 y = -0.03994436 z = -0.48398699 moments of inertia (a.u.) ------------------ 10.620574485049 9.404184305989 -6.938145532634 9.404184305989 38.375255455491 2.077009361376 -6.938145532634 2.077009361376 33.528072163202 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000801 -1.315111 -1.315111 2.631022 1 0 1 0 -0.006282 0.266808 0.266808 -0.539898 1 0 0 1 -0.709392 3.645623 3.645623 -8.000638 2 2 0 0 -10.949528 -13.390881 -13.390881 15.832234 2 1 1 0 0.603866 2.705361 2.705361 -4.806856 2 1 0 1 -0.447562 -1.322997 -1.322997 2.198433 2 0 2 0 -9.167361 -5.316074 -5.316074 1.464787 2 0 1 1 0.147822 0.462461 0.462461 -0.777100 2 0 0 2 -5.822149 -8.589487 -8.589487 11.356825 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.374305 -0.401310 -0.142103 0.011518 -0.003598 -0.004780 2 N -0.801779 0.266858 -0.599246 -0.036713 0.011843 0.059378 3 H -0.002353 -0.000044 -2.953303 0.025195 -0.008245 -0.054599 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 12 energy= -92.806787 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 437.7 Time prior to 1st pass: 437.7 #quartets = 3.037D+03 #integrals = 2.265D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8071393122 -1.16D+02 1.63D-02 6.27D-02 437.8 d= 0,ls=0.0,diis 2 -92.8228859137 -1.57D-02 1.63D-03 1.12D-03 437.9 d= 0,ls=0.0,diis 3 -92.8230608263 -1.75D-04 1.20D-03 7.50D-04 437.9 d= 0,ls=0.0,diis 4 -92.8230943386 -3.35D-05 5.66D-04 4.94D-04 437.9 d= 0,ls=0.0,diis 5 -92.8231494868 -5.51D-05 5.31D-05 6.13D-07 438.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8231496529 -1.66D-07 8.17D-06 1.11D-08 438.0 d= 0,ls=0.0,diis 7 -92.8231496557 -2.80D-09 1.24D-06 2.48D-10 438.0 Total DFT energy = -92.823149655706 One electron energy = -169.882990121177 Coulomb energy = 66.646722149038 Exchange-Corr. energy = -12.462663364145 Nuclear repulsion energy = 22.875781680579 Numeric. integr. density = 14.000000499726 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430877D+01 MO Center= -3.6D-01, 1.3D-01, -4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984746 2 N s Vector 2 Occ=2.000000D+00 E=-1.020723D+01 MO Center= 7.5D-01, -2.1D-01, 2.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984663 1 C s Vector 3 Occ=2.000000D+00 E=-9.790567D-01 MO Center= 5.6D-02, -2.4D-03, -3.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580652 2 N s 10 -0.195905 2 N s 11 0.185379 2 N s 3 -0.167693 1 C px 12 0.165331 2 N px 2 0.153865 1 C s Vector 4 Occ=2.000000D+00 E=-5.316049D-01 MO Center= -1.3D-01, 5.1D-02, -6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339368 1 C s 14 0.324904 2 N pz 15 -0.282341 2 N s 18 0.262555 2 N pz 20 -0.238994 3 H s 19 -0.224815 3 H s Vector 5 Occ=2.000000D+00 E=-4.187955D-01 MO Center= -1.8D-02, 2.1D-02, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.571675 2 N s 6 -0.414188 1 C s 12 -0.236899 2 N px 16 -0.207502 2 N px 14 0.172541 2 N pz 18 0.162546 2 N pz 5 0.151648 1 C pz Vector 6 Occ=2.000000D+00 E=-3.690124D-01 MO Center= 3.8D-02, 4.5D-03, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.399504 2 N py 13 0.389934 2 N py 4 0.299080 1 C py 8 0.256345 1 C py Vector 7 Occ=2.000000D+00 E=-3.132988D-01 MO Center= 6.4D-01, -1.8D-01, 7.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.683783 1 C s 3 0.328718 1 C px 16 -0.315554 2 N px 12 -0.298332 2 N px 5 0.202152 1 C pz Vector 8 Occ=0.000000D+00 E=-6.633422D-02 MO Center= 4.3D-01, -1.2D-01, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.647719 3 H s 9 0.556673 1 C pz 5 0.416067 1 C pz 15 -0.377795 2 N s 19 0.229824 3 H s 3 -0.173346 1 C px 7 -0.171545 1 C px Vector 9 Occ=0.000000D+00 E= 7.088835D-03 MO Center= 3.8D-01, -1.0D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.612365 1 C py 17 -0.526197 2 N py 4 0.426139 1 C py 13 -0.349693 2 N py 7 0.191938 1 C px 16 -0.164930 2 N px Vector 10 Occ=0.000000D+00 E= 3.974818D-02 MO Center= 8.0D-02, -1.8D-02, -9.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.921038 3 H s 18 0.699285 2 N pz 15 -0.559901 2 N s 14 0.397846 2 N pz 9 -0.368144 1 C pz 16 -0.221375 2 N px 5 -0.184612 1 C pz Vector 11 Occ=0.000000D+00 E= 3.823421D-01 MO Center= 7.0D-01, -2.0D-01, 5.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.054176 2 N s 6 1.961897 1 C s 7 -1.769349 1 C px 16 -1.022673 2 N px 9 -0.615010 1 C pz 8 0.546653 1 C py 18 -0.546627 2 N pz 17 0.313499 2 N py 20 -0.279168 3 H s 12 -0.195524 2 N px Vector 12 Occ=0.000000D+00 E= 7.127379D-01 MO Center= 7.9D-01, -2.3D-01, 3.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021093 1 C py 4 0.995033 1 C py 7 -0.320047 1 C px 3 0.311878 1 C px Vector 13 Occ=0.000000D+00 E= 7.179596D-01 MO Center= 3.8D-01, -1.1D-01, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.934973 3 H s 19 -0.695967 3 H s 3 -0.682934 1 C px 9 0.612588 1 C pz 7 0.574546 1 C px 5 -0.495172 1 C pz 16 -0.370743 2 N px 4 0.207671 1 C py 8 -0.172185 1 C py Vector 14 Occ=0.000000D+00 E= 7.301962D-01 MO Center= 7.8D-01, -2.2D-01, 4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.998494 1 C pz 5 -0.887191 1 C pz 3 0.544464 1 C px 7 -0.393600 1 C px 4 -0.182090 1 C py 16 0.174502 2 N px Vector 15 Occ=0.000000D+00 E= 8.845163D-01 MO Center= 2.4D-01, -6.6D-02, -9.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.973514 3 H s 19 0.898708 3 H s 3 -0.640717 1 C px 6 0.434012 1 C s 18 -0.393205 2 N pz 12 -0.386996 2 N px 5 -0.303861 1 C pz 7 0.287706 1 C px 14 0.252083 2 N pz 4 0.196908 1 C py Vector 16 Occ=0.000000D+00 E= 1.087823D+00 MO Center= 4.2D-01, -1.1D-01, -9.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.356031 1 C s 6 -1.274302 1 C s 18 -0.601201 2 N pz 14 0.497519 2 N pz 19 -0.240755 3 H s 9 0.238467 1 C pz 15 0.221477 2 N s 20 0.208575 3 H s Vector 17 Occ=0.000000D+00 E= 1.093402D+00 MO Center= -3.6D-01, 1.3D-01, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.115577 2 N py 13 -0.991985 2 N py 8 -0.435798 1 C py 16 0.349663 2 N px 12 -0.310925 2 N px center of mass -------------- x = 0.27344690 y = -0.05466777 z = -0.48388214 moments of inertia (a.u.) ------------------ 13.162997860621 8.720786711355 -11.455712481362 8.720786711355 38.768244706187 3.455646568603 -11.455712481362 3.455646568603 30.983009533544 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.010118 -1.841348 -1.841348 3.692814 1 0 1 0 -0.013137 0.362772 0.362772 -0.738681 1 0 0 1 -0.773235 3.612883 3.612883 -7.999000 2 2 0 0 -10.719951 -12.938077 -12.938077 15.156203 2 1 1 0 0.552988 2.557510 2.557510 -4.562031 2 1 0 1 -0.788453 -2.366116 -2.366116 3.943779 2 0 2 0 -9.094955 -5.239834 -5.239834 1.384714 2 0 1 1 0.258263 0.814277 0.814277 -1.370291 2 0 0 2 -5.824528 -9.274942 -9.274942 12.725356 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.409380 -0.403956 0.040248 0.020793 -0.006639 -0.009462 2 N -0.680135 0.240722 -0.755307 -0.052975 0.017381 0.060258 3 H -0.002525 0.000002 -2.953340 0.032182 -0.010742 -0.050796 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 13 energy= -92.823150 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 438.2 Time prior to 1st pass: 438.3 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8267271304 -1.16D+02 1.47D-02 5.29D-02 438.5 d= 0,ls=0.0,diis 2 -92.8397276971 -1.30D-02 1.43D-03 8.92D-04 438.6 d= 0,ls=0.0,diis 3 -92.8398990866 -1.71D-04 1.00D-03 3.37D-04 438.7 d= 0,ls=0.0,diis 4 -92.8398906106 8.48D-06 5.33D-04 4.67D-04 438.7 d= 0,ls=0.0,diis 5 -92.8399425821 -5.20D-05 4.91D-05 6.72D-07 438.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8399427416 -1.60D-07 9.52D-06 3.24D-08 438.8 d= 0,ls=0.0,diis 7 -92.8399427467 -5.08D-09 4.14D-06 2.84D-09 438.8 Total DFT energy = -92.839942746705 One electron energy = -170.208775629328 Coulomb energy = 66.829602731870 Exchange-Corr. energy = -12.482412162389 Nuclear repulsion energy = 23.021642313143 Numeric. integr. density = 13.999999550029 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430256D+01 MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984760 2 N s Vector 2 Occ=2.000000D+00 E=-1.020324D+01 MO Center= 7.3D-01, -2.1D-01, 1.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984621 1 C s Vector 3 Occ=2.000000D+00 E=-9.714981D-01 MO Center= 8.9D-02, -9.1D-03, -3.8D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593084 2 N s 10 -0.199307 2 N s 11 0.188242 2 N s 12 0.153934 2 N px 2 0.152054 1 C s 3 -0.151930 1 C px Vector 4 Occ=2.000000D+00 E=-5.626835D-01 MO Center= -1.0D-01, 4.6D-02, -7.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.341554 2 N pz 6 0.319297 1 C s 15 -0.274369 2 N s 18 0.260138 2 N pz 19 -0.237413 3 H s 20 -0.210056 3 H s 2 0.153085 1 C s Vector 5 Occ=2.000000D+00 E=-4.040393D-01 MO Center= 1.3D-02, 1.6D-02, -3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.511634 2 N s 6 -0.374468 1 C s 12 -0.263863 2 N px 16 -0.250517 2 N px 14 0.175943 2 N pz 18 0.167795 2 N pz Vector 6 Occ=2.000000D+00 E=-3.665240D-01 MO Center= 6.4D-02, 9.3D-04, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.406710 2 N py 13 0.392138 2 N py 4 0.293785 1 C py 8 0.247416 1 C py Vector 7 Occ=2.000000D+00 E=-3.116547D-01 MO Center= 6.7D-01, -1.9D-01, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.710593 1 C s 16 -0.302540 2 N px 3 0.282823 1 C px 12 -0.277758 2 N px 5 0.262243 1 C pz 9 0.154839 1 C pz Vector 8 Occ=0.000000D+00 E=-6.410541D-02 MO Center= 4.3D-01, -1.2D-01, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.552110 3 H s 9 0.519668 1 C pz 15 -0.396190 2 N s 5 0.379515 1 C pz 7 -0.248122 1 C px 3 -0.246207 1 C px 19 0.214402 3 H s 16 0.203553 2 N px Vector 9 Occ=0.000000D+00 E= 9.487484D-03 MO Center= 4.1D-01, -1.1D-01, -5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.617192 1 C py 17 -0.524175 2 N py 4 0.427867 1 C py 13 -0.341879 2 N py 7 0.196774 1 C px 16 -0.167122 2 N px Vector 10 Occ=0.000000D+00 E= 7.406998D-02 MO Center= 1.1D-01, -3.0D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.130112 3 H s 15 -0.745026 2 N s 18 0.696722 2 N pz 14 0.361715 2 N pz 9 -0.353073 1 C pz 16 -0.264824 2 N px 5 -0.156704 1 C pz Vector 11 Occ=0.000000D+00 E= 3.888606D-01 MO Center= 6.9D-01, -1.9D-01, 1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.021636 2 N s 6 1.967044 1 C s 7 -1.671634 1 C px 16 -0.936008 2 N px 9 -0.881141 1 C pz 18 -0.739568 2 N pz 8 0.518221 1 C py 20 -0.318996 3 H s 17 0.286056 2 N py 14 -0.216013 2 N pz Vector 12 Occ=0.000000D+00 E= 7.179695D-01 MO Center= 7.8D-01, -2.2D-01, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.019247 1 C py 4 0.993791 1 C py 7 -0.324959 1 C px 3 0.316844 1 C px Vector 13 Occ=0.000000D+00 E= 7.283283D-01 MO Center= 7.6D-01, -2.1D-01, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.050189 1 C pz 5 0.961484 1 C pz 3 -0.403845 1 C px 7 0.361898 1 C px 20 -0.247741 3 H s Vector 14 Occ=0.000000D+00 E= 7.473359D-01 MO Center= 4.4D-01, -1.2D-01, -3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.851698 1 C px 7 -0.626282 1 C px 20 -0.625941 3 H s 19 0.605661 3 H s 16 0.428106 2 N px 5 0.365544 1 C pz 9 -0.362974 1 C pz 4 -0.265430 1 C py 18 0.222973 2 N pz 6 -0.196061 1 C s Vector 15 Occ=0.000000D+00 E= 8.891574D-01 MO Center= 1.4D-01, -3.9D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.025964 3 H s 19 1.002053 3 H s 3 -0.520896 1 C px 12 -0.395217 2 N px 6 0.353495 1 C s 18 -0.325351 2 N pz 5 -0.297662 1 C pz 14 0.230633 2 N pz 7 0.200324 1 C px 4 0.161095 1 C py Vector 16 Occ=0.000000D+00 E= 1.092650D+00 MO Center= -2.9D-01, 1.1D-01, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112325 2 N py 13 -0.991963 2 N py 8 -0.434034 1 C py 16 0.354629 2 N px 12 -0.316257 2 N px Vector 17 Occ=0.000000D+00 E= 1.096608D+00 MO Center= 5.3D-01, -1.4D-01, 2.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.453404 1 C s 6 -1.324825 1 C s 18 -0.495838 2 N pz 14 0.354585 2 N pz 19 -0.258366 3 H s 15 0.224672 2 N s 9 0.196772 1 C pz 20 0.195263 3 H s center of mass -------------- x = 0.32993045 y = -0.06433472 z = -0.45438540 moments of inertia (a.u.) ------------------ 17.023252140234 7.572350742576 -14.975296462993 7.572350742576 39.221075821903 4.528926515720 -14.975296462993 4.528926515720 26.874849178366 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.002214 -2.226522 -2.226522 4.455258 1 0 1 0 -0.014991 0.427101 0.427101 -0.869193 1 0 0 1 -0.853955 3.373288 3.373288 -7.600532 2 2 0 0 -10.353181 -12.045502 -12.045502 13.737824 2 1 1 0 0.463072 2.267868 2.267868 -4.072663 2 1 0 1 -1.032114 -3.249313 -3.249313 5.466512 2 0 2 0 -8.989662 -5.107375 -5.107375 1.225087 2 0 1 1 0.336560 1.102969 1.102969 -1.869377 2 0 0 2 -5.924112 -10.190597 -10.190597 14.457081 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.389682 -0.390478 0.247104 0.029407 -0.009463 -0.005236 2 N -0.554272 0.210525 -0.875664 -0.061232 0.020305 0.046825 3 H -0.002925 -0.000001 -2.953507 0.031825 -0.010842 -0.041589 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.839943 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 439.0 Time prior to 1st pass: 439.0 #quartets = 3.036D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8437440542 -1.16D+02 1.28D-02 4.21D-02 439.2 d= 0,ls=0.0,diis 2 -92.8537414539 -1.00D-02 1.26D-03 6.77D-04 439.2 d= 0,ls=0.0,diis 3 -92.8538786250 -1.37D-04 8.30D-04 1.77D-04 439.3 d= 0,ls=0.0,diis 4 -92.8538675702 1.11D-05 4.45D-04 3.26D-04 439.3 d= 0,ls=0.0,diis 5 -92.8539038594 -3.63D-05 4.24D-05 6.52D-07 439.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8539039922 -1.33D-07 9.50D-06 4.20D-08 439.4 d= 0,ls=0.0,diis 7 -92.8539039985 -6.32D-09 3.32D-06 1.75D-09 439.4 Total DFT energy = -92.853903998523 One electron energy = -170.653181355008 Coulomb energy = 67.070782217459 Exchange-Corr. energy = -12.503098823367 Nuclear repulsion energy = 23.231593962393 Numeric. integr. density = 13.999999410709 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429786D+01 MO Center= -2.3D-01, 9.5D-02, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984728 2 N s Vector 2 Occ=2.000000D+00 E=-1.019647D+01 MO Center= 6.9D-01, -1.9D-01, 2.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984582 1 C s Vector 3 Occ=2.000000D+00 E=-9.648605D-01 MO Center= 1.1D-01, -1.3D-02, -3.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601262 2 N s 10 -0.202820 2 N s 11 0.192778 2 N s 2 0.151925 1 C s Vector 4 Occ=2.000000D+00 E=-5.911405D-01 MO Center= -8.3D-02, 4.2D-02, -7.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.356484 2 N pz 6 0.285827 1 C s 15 -0.262006 2 N s 18 0.261313 2 N pz 19 -0.247571 3 H s 20 -0.185761 3 H s 2 0.150687 1 C s Vector 5 Occ=2.000000D+00 E=-3.924058D-01 MO Center= 2.5D-02, 1.6D-02, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.444941 2 N s 6 -0.327131 1 C s 12 -0.296892 2 N px 16 -0.296693 2 N px 3 -0.167410 1 C px 14 0.166620 2 N pz 18 0.160943 2 N pz Vector 6 Occ=2.000000D+00 E=-3.658725D-01 MO Center= 7.5D-02, 3.9D-04, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.413621 2 N py 13 0.395827 2 N py 4 0.288072 1 C py 8 0.235940 1 C py Vector 7 Occ=2.000000D+00 E=-3.097957D-01 MO Center= 6.8D-01, -1.8D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.744932 1 C s 5 0.306752 1 C pz 16 -0.277021 2 N px 12 -0.248277 2 N px 3 0.229946 1 C px 9 0.169910 1 C pz Vector 8 Occ=0.000000D+00 E=-5.481033D-02 MO Center= 3.9D-01, -1.0D-01, -2.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.521657 3 H s 9 0.463324 1 C pz 15 -0.418460 2 N s 7 -0.318097 1 C px 5 0.316475 1 C pz 3 -0.308232 1 C px 16 0.259738 2 N px 19 0.205357 3 H s 12 0.177691 2 N px Vector 9 Occ=0.000000D+00 E= 1.458329D-02 MO Center= 4.1D-01, -1.0D-01, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.626461 1 C py 17 -0.523954 2 N py 4 0.428941 1 C py 13 -0.333929 2 N py 7 0.202972 1 C px 16 -0.169764 2 N px Vector 10 Occ=0.000000D+00 E= 9.748069D-02 MO Center= 1.3D-01, -3.8D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.258589 3 H s 15 -0.875073 2 N s 18 0.679083 2 N pz 9 -0.358814 1 C pz 14 0.328813 2 N pz 16 -0.293696 2 N px 5 -0.157916 1 C pz Vector 11 Occ=0.000000D+00 E= 3.989038D-01 MO Center= 6.7D-01, -1.8D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.019395 1 C s 15 -2.028919 2 N s 7 -1.557846 1 C px 9 -1.168854 1 C pz 18 -0.913280 2 N pz 16 -0.831707 2 N px 8 0.482215 1 C py 20 -0.389216 3 H s 17 0.251873 2 N py 14 -0.234617 2 N pz Vector 12 Occ=0.000000D+00 E= 7.236812D-01 MO Center= 7.3D-01, -2.0D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.016473 1 C py 4 0.992685 1 C py 7 -0.329341 1 C px 3 0.321634 1 C px Vector 13 Occ=0.000000D+00 E= 7.279579D-01 MO Center= 7.1D-01, -2.0D-01, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.922179 1 C pz 5 0.900705 1 C pz 7 0.519671 1 C px 3 -0.514261 1 C px 8 -0.186153 1 C py 4 0.183986 1 C py 18 0.152259 2 N pz Vector 14 Occ=0.000000D+00 E= 7.869463D-01 MO Center= 5.1D-01, -1.3D-01, 5.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.888072 1 C px 5 0.581360 1 C pz 7 -0.521434 1 C px 16 0.514448 2 N px 6 -0.482847 1 C s 18 0.431386 2 N pz 9 -0.356096 1 C pz 19 0.346092 3 H s 4 -0.276532 1 C py 20 -0.233329 3 H s Vector 15 Occ=0.000000D+00 E= 8.775296D-01 MO Center= 3.4D-02, -6.6D-03, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.140770 3 H s 20 -1.065180 3 H s 12 -0.358449 2 N px 3 -0.304897 1 C px 2 0.232447 1 C s 14 0.228862 2 N pz 9 -0.181100 1 C pz 18 -0.177479 2 N pz 5 -0.171335 1 C pz 6 0.152739 1 C s Vector 16 Occ=0.000000D+00 E= 1.091916D+00 MO Center= -2.3D-01, 9.5D-02, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112318 2 N py 13 -0.991505 2 N py 8 -0.437224 1 C py 16 0.360382 2 N px 12 -0.321241 2 N px Vector 17 Occ=0.000000D+00 E= 1.108565D+00 MO Center= 1.3D-01, -1.6D-02, -1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.239363 1 C s 16 -0.853235 2 N px 6 -0.607723 1 C s 12 0.585505 2 N px 18 -0.390344 2 N pz 17 0.268917 2 N py 9 -0.226071 1 C pz 14 0.199215 2 N pz 13 -0.185857 2 N py center of mass -------------- x = 0.35207292 y = -0.06569229 z = -0.39301367 moments of inertia (a.u.) ------------------ 21.751378682299 6.042999117235 -16.900630548161 6.042999117235 39.548090916015 5.092454071855 -16.900630548161 5.092454071855 21.516292896304 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.014434 -2.384228 -2.384228 4.754023 1 0 1 0 -0.013485 0.436986 0.436986 -0.887457 1 0 0 1 -0.942003 2.914810 2.914810 -6.771623 2 2 0 0 -9.925209 -10.713623 -10.713623 11.502036 2 1 1 0 0.353113 1.843427 1.843427 -3.333740 2 1 0 1 -1.141441 -3.863478 -3.863478 6.585515 2 0 2 0 -8.873008 -4.930568 -4.930568 0.988128 2 0 1 1 0.368418 1.282882 1.282882 -2.197346 2 0 0 2 -6.103111 -11.230688 -11.230688 16.358266 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.301887 -0.356784 0.470838 0.029271 -0.009467 0.000841 2 N -0.436311 0.179029 -0.949004 -0.056068 0.018756 0.030600 3 H -0.003124 0.000043 -2.953621 0.026797 -0.009288 -0.031441 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.853904 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 439.6 Time prior to 1st pass: 439.6 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300121 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600521 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8569205768 -1.16D+02 1.07D-02 3.09D-02 439.8 d= 0,ls=0.0,diis 2 -92.8639962585 -7.08D-03 1.08D-03 4.75D-04 439.9 d= 0,ls=0.0,diis 3 -92.8640946699 -9.84D-05 6.39D-04 8.28D-05 439.9 d= 0,ls=0.0,diis 4 -92.8640891679 5.50D-06 3.27D-04 1.70D-04 439.9 d= 0,ls=0.0,diis 5 -92.8641081188 -1.90D-05 3.37D-05 5.64D-07 440.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8641082163 -9.76D-08 8.11D-06 3.36D-08 440.0 d= 0,ls=0.0,diis 7 -92.8641082213 -5.03D-09 2.34D-06 8.68D-10 440.1 Total DFT energy = -92.864108221346 One electron energy = -171.064794741812 Coulomb energy = 67.291445285113 Exchange-Corr. energy = -12.519570271329 Nuclear repulsion energy = 23.428811506682 Numeric. integr. density = 13.999999107379 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429511D+01 MO Center= -1.9D-01, 7.9D-02, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.018945D+01 MO Center= 6.0D-01, -1.6D-01, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984560 1 C s Vector 3 Occ=2.000000D+00 E=-9.592621D-01 MO Center= 1.1D-01, -1.3D-02, -3.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605377 2 N s 10 -0.205760 2 N s 11 0.197510 2 N s 2 0.152884 1 C s Vector 4 Occ=2.000000D+00 E=-6.137906D-01 MO Center= -7.4D-02, 3.8D-02, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.368411 2 N pz 18 0.265523 2 N pz 6 0.253469 1 C s 15 -0.254246 2 N s 19 -0.253635 3 H s 20 -0.167744 3 H s Vector 5 Occ=2.000000D+00 E=-3.839768D-01 MO Center= 1.4D-02, 1.9D-02, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.373772 2 N s 16 -0.339507 2 N px 12 -0.330426 2 N px 6 -0.273931 1 C s 3 -0.194134 1 C px 7 -0.161640 1 C px Vector 6 Occ=2.000000D+00 E=-3.662680D-01 MO Center= 6.4D-02, 2.6D-03, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.419422 2 N py 13 0.399763 2 N py 4 0.283200 1 C py 8 0.225016 1 C py Vector 7 Occ=2.000000D+00 E=-3.078493D-01 MO Center= 6.2D-01, -1.7D-01, 5.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.776303 1 C s 5 0.335124 1 C pz 16 -0.240258 2 N px 12 -0.212140 2 N px 15 -0.201849 2 N s 3 0.176157 1 C px 9 0.176448 1 C pz Vector 8 Occ=0.000000D+00 E=-4.094785D-02 MO Center= 3.1D-01, -7.7D-02, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.526496 3 H s 15 -0.436391 2 N s 9 0.398458 1 C pz 7 -0.381730 1 C px 3 -0.354999 1 C px 16 0.308849 2 N px 5 0.240437 1 C pz 12 0.203799 2 N px 19 0.197034 3 H s Vector 9 Occ=0.000000D+00 E= 2.032170D-02 MO Center= 3.7D-01, -9.2D-02, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.636537 1 C py 17 -0.524888 2 N py 4 0.429668 1 C py 13 -0.327258 2 N py 7 0.208334 1 C px 16 -0.171794 2 N px Vector 10 Occ=0.000000D+00 E= 1.090259D-01 MO Center= 1.3D-01, -3.8D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.324512 3 H s 15 -0.944611 2 N s 18 0.652529 2 N pz 9 -0.346130 1 C pz 16 -0.313252 2 N px 14 0.300910 2 N pz 5 -0.168657 1 C pz 7 0.169298 1 C px Vector 11 Occ=0.000000D+00 E= 4.072537D-01 MO Center= 6.1D-01, -1.6D-01, 4.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.081694 1 C s 15 -2.058495 2 N s 9 -1.458931 1 C pz 7 -1.387071 1 C px 18 -1.059732 2 N pz 16 -0.705493 2 N px 20 -0.444657 3 H s 8 0.427509 1 C py 14 -0.237459 2 N pz 17 0.211677 2 N py Vector 12 Occ=0.000000D+00 E= 7.263712D-01 MO Center= 6.1D-01, -1.7D-01, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.858221 1 C pz 9 -0.780185 1 C pz 7 0.614600 1 C px 3 -0.563067 1 C px 8 -0.215281 1 C py 4 0.199831 1 C py 19 -0.199555 3 H s 18 0.197713 2 N pz Vector 13 Occ=0.000000D+00 E= 7.288250D-01 MO Center= 6.3D-01, -1.7D-01, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.013802 1 C py 4 0.992073 1 C py 7 -0.331793 1 C px 3 0.324682 1 C px Vector 14 Occ=0.000000D+00 E= 8.015500D-01 MO Center= 5.0D-01, -1.4D-01, -2.0D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.870589 1 C px 5 0.619065 1 C pz 6 -0.600767 1 C s 18 0.513668 2 N pz 16 0.503940 2 N px 7 -0.499563 1 C px 20 0.492319 3 H s 19 -0.377722 3 H s 15 0.286595 2 N s 4 -0.273705 1 C py Vector 15 Occ=0.000000D+00 E= 8.785645D-01 MO Center= 2.9D-02, 3.4D-04, -9.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.108845 3 H s 20 -0.868703 3 H s 6 -0.436405 1 C s 9 -0.353065 1 C pz 2 0.344596 1 C s 5 0.304623 1 C pz 12 -0.291655 2 N px 14 0.283115 2 N pz 16 0.258991 2 N px 18 0.210181 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091145D+00 MO Center= -1.9D-01, 7.9D-02, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.114333 2 N py 13 -0.991181 2 N py 8 -0.442901 1 C py 16 0.364705 2 N px 12 -0.324400 2 N px Vector 17 Occ=0.000000D+00 E= 1.102643D+00 MO Center= -2.0D-01, 8.7D-02, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.124464 2 N px 12 -0.872373 2 N px 2 -0.721033 1 C s 9 0.441872 1 C pz 17 -0.364163 2 N py 13 0.283692 2 N py 15 0.231692 2 N s 18 0.212624 2 N pz 5 -0.158109 1 C pz 19 -0.158517 3 H s center of mass -------------- x = 0.31789419 y = -0.05718648 z = -0.31502936 moments of inertia (a.u.) ------------------ 26.937250449063 4.361181259778 -16.989527077961 4.361181259778 39.869104754540 5.096056823749 -16.989527077961 5.096056823749 15.601709616421 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018498 -2.155376 -2.155376 4.292253 1 0 1 0 -0.012480 0.380031 0.380031 -0.772542 1 0 0 1 -1.021270 2.348573 2.348573 -5.718416 2 2 0 0 -9.502223 -9.000122 -9.000122 8.498021 2 1 1 0 0.242227 1.334127 1.334127 -2.426028 2 1 0 1 -1.122967 -4.134690 -4.134690 7.146412 2 0 2 0 -8.770362 -4.740979 -4.740979 0.711596 2 0 1 1 0.356617 1.330580 1.330580 -2.304544 2 0 0 2 -6.339509 -12.403851 -12.403851 18.468193 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.127457 -0.303848 0.693785 0.024291 -0.007854 0.005287 2 N -0.352755 0.150073 -0.989624 -0.045450 0.015220 0.019014 3 H -0.003208 0.000034 -2.953758 0.021159 -0.007366 -0.024302 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 16 energy= -92.864108 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 440.3 Time prior to 1st pass: 440.3 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300123 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600531 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8670410371 -1.16D+02 8.44D-03 2.03D-02 441.0 d= 0,ls=0.0,diis 2 -92.8715058186 -4.46D-03 8.74D-04 2.98D-04 441.1 d= 0,ls=0.0,diis 3 -92.8715687590 -6.29D-05 4.15D-04 2.41D-05 441.1 d= 0,ls=0.0,diis 4 -92.8715701191 -1.36D-06 1.66D-04 3.65D-05 441.1 d= 0,ls=0.0,diis 5 -92.8715741611 -4.04D-06 2.66D-05 7.62D-07 441.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8715742577 -9.66D-08 6.03D-06 1.95D-08 441.2 d= 0,ls=0.0,diis 7 -92.8715742606 -2.89D-09 1.56D-06 4.02D-10 441.3 Total DFT energy = -92.871574260571 One electron energy = -171.395499712628 Coulomb energy = 67.467680917761 Exchange-Corr. energy = -12.531641254906 Nuclear repulsion energy = 23.587885789201 Numeric. integr. density = 13.999999687969 Total iterative time = 1.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429370D+01 MO Center= -1.5D-01, 6.5D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984630 2 N s Vector 2 Occ=2.000000D+00 E=-1.018341D+01 MO Center= 4.8D-01, -1.3D-01, 4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984562 1 C s Vector 3 Occ=2.000000D+00 E=-9.544470D-01 MO Center= 8.8D-02, -9.9D-03, -3.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607542 2 N s 10 -0.208087 2 N s 11 0.201690 2 N s 5 -0.163281 1 C pz 2 0.154073 1 C s Vector 4 Occ=2.000000D+00 E=-6.315346D-01 MO Center= -6.5D-02, 3.3D-02, -8.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.376881 2 N pz 18 0.271517 2 N pz 19 -0.256919 3 H s 15 -0.249648 2 N s 6 0.225175 1 C s 20 -0.153973 3 H s Vector 5 Occ=2.000000D+00 E=-3.777226D-01 MO Center= 6.7D-04, 2.0D-02, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.375091 2 N px 12 0.359849 2 N px 15 -0.297993 2 N s 3 0.220239 1 C px 6 0.217413 1 C s 7 0.176996 1 C px Vector 6 Occ=2.000000D+00 E=-3.669456D-01 MO Center= 4.5D-02, 5.5D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.423972 2 N py 13 0.403113 2 N py 4 0.279094 1 C py 8 0.215587 1 C py Vector 7 Occ=2.000000D+00 E=-3.060215D-01 MO Center= 5.2D-01, -1.4D-01, 6.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.801694 1 C s 5 0.349763 1 C pz 15 -0.254251 2 N s 16 -0.195000 2 N px 9 0.178178 1 C pz 12 -0.170751 2 N px 1 -0.153599 1 C s Vector 8 Occ=0.000000D+00 E=-2.388459D-02 MO Center= 2.3D-01, -5.3D-02, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.543353 3 H s 15 -0.446110 2 N s 7 -0.440084 1 C px 3 -0.384791 1 C px 16 0.353860 2 N px 9 0.328550 1 C pz 12 0.225964 2 N px 19 0.185383 3 H s 5 0.160960 1 C pz 8 0.150758 1 C py Vector 9 Occ=0.000000D+00 E= 2.548206D-02 MO Center= 3.1D-01, -7.4D-02, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.645133 1 C py 17 -0.525739 2 N py 4 0.430030 1 C py 13 -0.321711 2 N py 7 0.213469 1 C px 16 -0.173964 2 N px Vector 10 Occ=0.000000D+00 E= 1.115131D-01 MO Center= 1.1D-01, -3.2D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.352754 3 H s 15 -0.973984 2 N s 18 0.626141 2 N pz 16 -0.318976 2 N px 9 -0.300399 1 C pz 14 0.275931 2 N pz 7 0.240013 1 C px 5 -0.178896 1 C pz 12 -0.157270 2 N px Vector 11 Occ=0.000000D+00 E= 4.123909D-01 MO Center= 5.1D-01, -1.4D-01, 5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.139148 1 C s 15 -2.094750 2 N s 9 -1.719969 1 C pz 18 -1.179134 2 N pz 7 -1.152007 1 C px 16 -0.563244 2 N px 20 -0.480738 3 H s 8 0.354293 1 C py 14 -0.230190 2 N pz 17 0.167935 2 N py Vector 12 Occ=0.000000D+00 E= 7.201681D-01 MO Center= 4.6D-01, -1.3D-01, 1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.855689 1 C pz 9 -0.603186 1 C pz 7 0.584844 1 C px 3 -0.493794 1 C px 19 -0.430184 3 H s 20 0.349480 3 H s 18 0.298147 2 N pz 8 -0.202945 1 C py 4 0.176766 1 C py 6 -0.173902 1 C s Vector 13 Occ=0.000000D+00 E= 7.331597D-01 MO Center= 5.0D-01, -1.3D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.010936 1 C py 4 0.991260 1 C py 7 -0.334504 1 C px 3 0.327994 1 C px Vector 14 Occ=0.000000D+00 E= 7.726022D-01 MO Center= 3.6D-01, -9.8D-02, -2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.831943 1 C px 20 0.715388 3 H s 7 -0.635221 1 C px 19 -0.635564 3 H s 6 -0.412914 1 C s 18 0.390795 2 N pz 5 0.368943 1 C pz 16 0.357585 2 N px 4 -0.269511 1 C py 15 0.235600 2 N s Vector 15 Occ=0.000000D+00 E= 9.166981D-01 MO Center= 1.9D-01, -4.1D-02, -2.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.898790 1 C s 19 -0.855582 3 H s 5 -0.600020 1 C pz 20 0.528808 3 H s 2 -0.493557 1 C s 18 -0.428557 2 N pz 16 -0.400805 2 N px 3 -0.367501 1 C px 9 0.312075 1 C pz 14 -0.302397 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090333D+00 MO Center= -1.5D-01, 6.4D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116242 2 N py 13 -0.990504 2 N py 8 -0.448559 1 C py 16 0.369348 2 N px 12 -0.327743 2 N px Vector 17 Occ=0.000000D+00 E= 1.097165D+00 MO Center= -2.0D-01, 8.3D-02, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.107748 2 N px 12 -0.915062 2 N px 2 -0.585328 1 C s 9 0.423324 1 C pz 17 -0.364469 2 N py 13 0.301754 2 N py 15 0.190080 2 N s 5 -0.186895 1 C pz 7 -0.180688 1 C px center of mass -------------- x = 0.25609158 y = -0.04324732 z = -0.23890803 moments of inertia (a.u.) ------------------ 31.928832210535 2.780850973619 -15.282838385774 2.780850973619 40.206514872658 4.570946459464 -15.282838385774 4.570946459464 9.975046148150 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.014324 -1.735878 -1.735878 3.457433 1 0 1 0 -0.012263 0.285969 0.285969 -0.584202 1 0 0 1 -1.087071 1.801676 1.801676 -4.690423 2 2 0 0 -9.134841 -7.291817 -7.291817 5.448793 2 1 1 0 0.146286 0.843118 0.843118 -1.539950 2 1 0 1 -0.984462 -3.901981 -3.901981 6.819501 2 0 2 0 -8.688381 -4.568979 -4.568979 0.449578 2 0 1 1 0.308974 1.227448 1.227448 -2.145922 2 0 0 2 -6.572914 -13.605515 -13.605515 20.638115 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.903637 -0.239857 0.890260 0.018244 -0.005913 0.007887 2 N -0.280158 0.122117 -1.011148 -0.034144 0.011488 0.012131 3 H -0.003283 0.000122 -2.953946 0.015900 -0.005574 -0.020018 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 17 energy= -92.871574 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 441.5 Time prior to 1st pass: 441.5 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300121 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600521 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8751182891 -1.17D+02 6.06D-03 1.09D-02 441.7 d= 0,ls=0.0,diis 2 -92.8774338890 -2.32D-03 6.52D-04 1.55D-04 441.8 d= 0,ls=0.0,diis 3 -92.8774660550 -3.22D-05 2.65D-04 8.07D-06 441.8 d= 0,ls=0.0,diis 4 -92.8774682693 -2.21D-06 6.23D-05 1.45D-06 441.9 d= 0,ls=0.0,diis 5 -92.8774682908 -2.15D-08 3.00D-05 1.52D-06 441.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8774684577 -1.67D-07 3.31D-06 6.74D-09 442.0 d= 0,ls=0.0,diis 7 -92.8774684586 -9.03D-10 9.56D-07 1.65D-10 442.0 Total DFT energy = -92.877468458635 One electron energy = -171.699861869441 Coulomb energy = 67.627623338662 Exchange-Corr. energy = -12.542573845999 Nuclear repulsion energy = 23.737343918144 Numeric. integr. density = 14.000000615967 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429283D+01 MO Center= -8.8D-02, 4.4D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017836D+01 MO Center= 3.7D-01, -9.3D-02, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984587 1 C s Vector 3 Occ=2.000000D+00 E=-9.506390D-01 MO Center= 8.3D-02, -9.4D-03, -2.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609556 2 N s 10 -0.210091 2 N s 11 0.205295 2 N s 5 -0.177413 1 C pz 2 0.154947 1 C s Vector 4 Occ=2.000000D+00 E=-6.470977D-01 MO Center= -3.8D-02, 2.3D-02, -8.3D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.382443 2 N pz 18 0.278145 2 N pz 19 -0.259137 3 H s 15 -0.244829 2 N s 6 0.199618 1 C s Vector 5 Occ=2.000000D+00 E=-3.729697D-01 MO Center= 1.5D-02, 1.5D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.402774 2 N px 12 0.383373 2 N px 3 0.244032 1 C px 15 -0.208942 2 N s 7 0.187836 1 C px 6 0.151635 1 C s Vector 6 Occ=2.000000D+00 E=-3.678691D-01 MO Center= 4.8D-02, 3.3D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.427286 2 N py 13 0.405545 2 N py 4 0.275269 1 C py 8 0.207108 1 C py Vector 7 Occ=2.000000D+00 E=-3.043848D-01 MO Center= 4.1D-01, -1.0D-01, 8.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.822946 1 C s 5 0.353388 1 C pz 15 -0.298837 2 N s 9 0.176657 1 C pz 1 -0.161216 1 C s Vector 8 Occ=0.000000D+00 E=-2.117645D-03 MO Center= 1.7D-01, -3.6D-02, -7.5D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.544603 3 H s 7 0.500973 1 C px 15 0.433546 2 N s 16 -0.407767 2 N px 3 0.400092 1 C px 9 -0.255719 1 C pz 12 -0.250958 2 N px 8 -0.173062 1 C py 18 -0.169359 2 N pz 19 -0.162763 3 H s Vector 9 Occ=0.000000D+00 E= 2.998735D-02 MO Center= 2.5D-01, -5.7D-02, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651850 1 C py 17 -0.525977 2 N py 4 0.429769 1 C py 13 -0.316607 2 N py 7 0.220208 1 C px 16 -0.177687 2 N px Vector 10 Occ=0.000000D+00 E= 1.066324D-01 MO Center= 7.8D-02, -2.3D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.372823 3 H s 15 -0.990780 2 N s 18 0.612936 2 N pz 16 -0.289468 2 N px 7 0.281378 1 C px 14 0.253337 2 N pz 9 -0.217220 1 C pz 5 -0.184063 1 C pz 12 -0.150930 2 N px Vector 11 Occ=0.000000D+00 E= 4.150142D-01 MO Center= 4.0D-01, -1.0D-01, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.195057 1 C s 15 -2.133338 2 N s 9 -1.935664 1 C pz 18 -1.275758 2 N pz 7 -0.863427 1 C px 20 -0.509042 3 H s 16 -0.415516 2 N px 8 0.262747 1 C py 14 -0.216440 2 N pz Vector 12 Occ=0.000000D+00 E= 6.997923D-01 MO Center= 2.9D-01, -8.2D-02, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.835746 1 C pz 19 -0.753879 3 H s 20 0.750131 3 H s 18 0.421042 2 N pz 9 -0.377989 1 C pz 7 0.281617 1 C px 2 -0.274843 1 C s 6 -0.267068 1 C s 15 0.207428 2 N s 16 0.192929 2 N px Vector 13 Occ=0.000000D+00 E= 7.367787D-01 MO Center= 3.9D-01, -9.8D-02, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.007006 1 C py 4 0.989322 1 C py 7 -0.340184 1 C px 3 0.334210 1 C px Vector 14 Occ=0.000000D+00 E= 7.486875D-01 MO Center= 3.3D-01, -8.3D-02, 3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.943806 1 C px 7 -0.887955 1 C px 20 0.474352 3 H s 19 -0.400321 3 H s 4 -0.318665 1 C py 8 0.304374 1 C py 9 0.294837 1 C pz 6 -0.196970 1 C s 16 0.194183 2 N px 18 0.185677 2 N pz Vector 15 Occ=0.000000D+00 E= 9.568235D-01 MO Center= 2.6D-01, -6.0D-02, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.184338 1 C s 2 -0.710035 1 C s 5 -0.710734 1 C pz 19 -0.685573 3 H s 18 -0.488065 2 N pz 16 -0.370946 2 N px 15 -0.348383 2 N s 20 0.329011 3 H s 3 -0.307780 1 C px 14 -0.290897 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089491D+00 MO Center= -8.7D-02, 4.4D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116791 2 N py 13 -0.988656 2 N py 8 -0.453524 1 C py 16 0.377269 2 N px 12 -0.333983 2 N px 7 -0.153208 1 C px Vector 17 Occ=0.000000D+00 E= 1.092965D+00 MO Center= -1.5D-01, 6.8D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.098361 2 N px 12 -0.944565 2 N px 2 -0.452224 1 C s 17 -0.370304 2 N py 9 0.340608 1 C pz 13 0.318737 2 N py 7 -0.309298 1 C px 5 -0.177894 1 C pz center of mass -------------- x = 0.22226756 y = -0.03452359 z = -0.18023845 moments of inertia (a.u.) ------------------ 36.056556711877 1.454975330469 -12.147038281704 1.454975330469 40.462881699483 3.571067922717 -12.147038281704 3.571067922717 5.282599742422 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.026640 -1.513519 -1.513519 3.000397 1 0 1 0 -0.008031 0.229117 0.229117 -0.466265 1 0 0 1 -1.139173 1.379472 1.379472 -3.898117 2 2 0 0 -8.853186 -5.971294 -5.971294 3.089402 2 1 1 0 0.073537 0.452319 0.452319 -0.831100 2 1 0 1 -0.749392 -3.143286 -3.143286 5.537180 2 0 2 0 -8.620658 -4.427906 -4.427906 0.235155 2 0 1 1 0.231549 0.966634 0.966634 -1.701719 2 0 0 2 -6.748104 -14.661819 -14.661819 22.575533 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.694705 -0.175890 1.039450 0.011907 -0.003897 0.008396 2 N -0.166349 0.084119 -1.025817 -0.022163 0.007583 0.006454 3 H -0.003389 0.000242 -2.954097 0.010256 -0.003687 -0.014850 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.877468 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 442.3 Time prior to 1st pass: 442.3 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300121 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600521 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8808594966 -1.17D+02 3.60D-03 4.09D-03 442.7 d= 0,ls=0.0,diis 2 -92.8816857150 -8.26D-04 4.04D-04 5.53D-05 442.8 d= 0,ls=0.0,diis 3 -92.8816966248 -1.09D-05 1.93D-04 6.43D-06 442.8 d= 0,ls=0.0,diis 4 -92.8816968568 -2.32D-07 8.15D-05 9.40D-06 442.9 d= 0,ls=0.0,diis 5 -92.8816978663 -1.01D-06 9.90D-06 6.62D-08 442.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816978763 -1.00D-08 5.90D-07 8.99D-11 442.9 d= 0,ls=0.0,diis 7 -92.8816978763 -1.66D-11 2.09D-07 7.76D-12 443.0 Total DFT energy = -92.881697876341 One electron energy = -172.135078066014 Coulomb energy = 67.851233834885 Exchange-Corr. energy = -12.558083460126 Nuclear repulsion energy = 23.960229814915 Numeric. integr. density = 14.000001154296 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429160D+01 MO Center= 1.6D-02, 1.1D-02, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017326D+01 MO Center= 2.9D-01, -6.9D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.502541D-01 MO Center= 1.1D-01, -1.9D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611895 2 N s 10 -0.211828 2 N s 11 0.208033 2 N s 5 -0.187704 1 C pz 2 0.155685 1 C s Vector 4 Occ=2.000000D+00 E=-6.609617D-01 MO Center= 2.0D-02, 4.2D-03, -8.5D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386481 2 N pz 18 0.283138 2 N pz 19 -0.261589 3 H s 15 -0.239992 2 N s 6 0.177325 1 C s Vector 5 Occ=2.000000D+00 E=-3.711517D-01 MO Center= 7.8D-02, -6.3D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.418509 2 N px 12 0.397421 2 N px 3 0.261217 1 C px 7 0.192403 1 C px 17 -0.154046 2 N py Vector 6 Occ=2.000000D+00 E=-3.701617D-01 MO Center= 9.6D-02, -1.3D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.426320 2 N py 13 0.404747 2 N py 4 0.270826 1 C py 8 0.198098 1 C py 16 0.155752 2 N px Vector 7 Occ=2.000000D+00 E=-3.022264D-01 MO Center= 3.3D-01, -7.9D-02, 8.8D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840449 1 C s 5 0.351565 1 C pz 15 -0.332091 2 N s 9 0.173624 1 C pz 1 -0.166920 1 C s Vector 8 Occ=0.000000D+00 E= 2.553826D-02 MO Center= 1.7D-01, -3.4D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.587191 1 C px 16 -0.487427 2 N px 20 -0.421022 3 H s 3 0.410504 1 C px 15 0.319908 2 N s 12 -0.287155 2 N px 8 -0.217477 1 C py 17 0.175915 2 N py 9 -0.172975 1 C pz 4 -0.150683 1 C py Vector 9 Occ=0.000000D+00 E= 3.513114D-02 MO Center= 2.2D-01, -4.8D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655097 1 C py 17 -0.525054 2 N py 4 0.426033 1 C py 13 -0.310513 2 N py 7 0.239334 1 C px 16 -0.191824 2 N px 3 0.155647 1 C px Vector 10 Occ=0.000000D+00 E= 9.540616D-02 MO Center= 3.2D-02, -1.1D-02, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.436424 3 H s 15 -1.031841 2 N s 18 0.633987 2 N pz 14 0.237799 2 N pz 7 0.224737 1 C px 5 -0.179664 1 C pz 16 -0.165179 2 N px 19 0.153794 3 H s Vector 11 Occ=0.000000D+00 E= 4.166009D-01 MO Center= 3.1D-01, -7.6D-02, 7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.262851 1 C s 15 -2.189110 2 N s 9 -2.105428 1 C pz 18 -1.346453 2 N pz 7 -0.523548 1 C px 20 -0.522008 3 H s 16 -0.265398 2 N px 14 -0.198384 2 N pz 8 0.155332 1 C py Vector 12 Occ=0.000000D+00 E= 6.724029D-01 MO Center= 1.6D-01, -4.7D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.927291 3 H s 19 0.876236 3 H s 5 -0.750491 1 C pz 18 -0.455394 2 N pz 2 0.316042 1 C s 6 0.273773 1 C s 9 0.239085 1 C pz 15 -0.233201 2 N s Vector 13 Occ=0.000000D+00 E= 7.393408D-01 MO Center= 3.0D-01, -7.2D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.995941 1 C py 4 0.980650 1 C py 7 -0.363859 1 C px 3 0.358272 1 C px Vector 14 Occ=0.000000D+00 E= 7.411435D-01 MO Center= 2.8D-01, -6.7D-02, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.967509 1 C px 7 -0.967293 1 C px 4 -0.355580 1 C py 8 0.357274 1 C py 9 0.227376 1 C pz 20 0.171833 3 H s Vector 15 Occ=0.000000D+00 E= 9.854745D-01 MO Center= 2.9D-01, -6.8D-02, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.395802 1 C s 2 -0.916352 1 C s 5 -0.757107 1 C pz 19 -0.558013 3 H s 18 -0.535191 2 N pz 15 -0.360532 2 N s 14 -0.238110 2 N pz 16 -0.232205 2 N px 9 0.211054 1 C pz 3 -0.191467 1 C px Vector 16 Occ=0.000000D+00 E= 1.089047D+00 MO Center= 1.7D-02, 1.0D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.111359 2 N py 13 -0.980195 2 N py 8 -0.458306 1 C py 16 0.406026 2 N px 12 -0.358106 2 N px 7 -0.167439 1 C px Vector 17 Occ=0.000000D+00 E= 1.089836D+00 MO Center= -3.1D-02, 2.9D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.101215 2 N px 12 -0.966564 2 N px 7 -0.416152 1 C px 17 -0.403355 2 N py 13 0.354052 2 N py 2 -0.236791 1 C s 9 0.195549 1 C pz 8 0.155376 1 C py center of mass -------------- x = 0.25709791 y = -0.04717160 z = -0.15772475 moments of inertia (a.u.) ------------------ 38.656407447460 0.509116116534 -7.927630314347 0.509116116534 40.272595985798 2.238900700082 -7.927630314347 2.238900700082 1.911749150865 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.079712 -1.775055 -1.775055 3.470398 1 0 1 0 0.009064 0.323003 0.323003 -0.636942 1 0 0 1 -1.174966 1.209549 1.209549 -3.594063 2 2 0 0 -8.662915 -5.218803 -5.218803 1.774690 2 1 1 0 0.029386 0.223868 0.223868 -0.418350 2 1 0 1 -0.450128 -1.935794 -1.935794 3.421460 2 0 2 0 -8.558637 -4.331289 -4.331289 0.103941 2 0 1 1 0.135377 0.577396 0.577396 -1.019415 2 0 0 2 -6.850250 -15.384143 -15.384143 23.918036 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.542824 -0.129795 1.117164 0.003262 -0.001227 -0.002087 2 N 0.031005 0.020215 -1.048982 -0.007425 0.002848 0.007930 3 H -0.003582 0.000327 -2.954177 0.004163 -0.001621 -0.005843 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881698 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 443.2 Time prior to 1st pass: 443.2 #quartets = 3.071D+03 #integrals = 2.263D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300121 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600521 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8826312445 -1.17D+02 1.11D-03 4.04D-04 443.4 d= 0,ls=0.0,diis 2 -92.8827147376 -8.35D-05 1.30D-04 5.54D-06 443.5 d= 0,ls=0.0,diis 3 -92.8827156935 -9.56D-07 7.73D-05 2.40D-06 443.5 d= 0,ls=0.0,diis 4 -92.8827157700 -7.66D-08 3.90D-05 2.03D-06 443.5 d= 0,ls=0.0,diis 5 -92.8827159907 -2.21D-07 3.55D-06 5.88D-09 443.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827159917 -9.70D-10 6.85D-07 2.86D-10 443.6 d= 0,ls=0.0,diis 7 -92.8827159917 -4.01D-11 1.28D-07 2.87D-12 443.7 Total DFT energy = -92.882715991695 One electron energy = -172.285946657800 Coulomb energy = 67.927490519782 Exchange-Corr. energy = -12.564162935727 Nuclear repulsion energy = 24.039903082050 Numeric. integr. density = 14.000001661144 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429104D+01 MO Center= 6.6D-02, -1.2D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017205D+01 MO Center= 1.5D-01, -2.6D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.505180D-01 MO Center= 8.7D-02, -1.6D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613075 2 N s 10 -0.212445 2 N s 11 0.208835 2 N s 5 -0.192253 1 C pz 2 0.155570 1 C s Vector 4 Occ=2.000000D+00 E=-6.660187D-01 MO Center= 4.6D-02, -8.4D-03, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389593 2 N pz 18 0.284618 2 N pz 19 -0.262831 3 H s 15 -0.237124 2 N s 6 0.171785 1 C s Vector 5 Occ=2.000000D+00 E=-3.709752D-01 MO Center= 8.9D-02, -1.6D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.328241 2 N px 17 0.314234 2 N py 12 0.311613 2 N px 13 0.298316 2 N py 3 0.207680 1 C px 4 0.198818 1 C py 7 0.150683 1 C px Vector 6 Occ=2.000000D+00 E=-3.709752D-01 MO Center= 8.9D-02, -1.6D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.328718 2 N py 13 0.312067 2 N py 16 -0.313256 2 N px 12 -0.297388 2 N px 4 0.207982 1 C py 3 -0.198199 1 C px 8 0.150903 1 C py Vector 7 Occ=2.000000D+00 E=-3.016811D-01 MO Center= 1.7D-01, -3.0D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844595 1 C s 5 0.353426 1 C pz 15 -0.340013 2 N s 9 0.173692 1 C pz 1 -0.168302 1 C s 18 -0.153750 2 N pz 14 -0.150926 2 N pz Vector 8 Occ=0.000000D+00 E= 3.636565D-02 MO Center= 1.3D-01, -2.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.533967 1 C py 7 0.452137 1 C px 17 -0.427185 2 N py 16 -0.361731 2 N px 4 0.346000 1 C py 3 0.292979 1 C px 13 -0.251397 2 N py 12 -0.212875 2 N px Vector 9 Occ=0.000000D+00 E= 3.636565D-02 MO Center= 1.3D-01, -2.3D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.532392 1 C px 8 -0.452714 1 C py 16 -0.425926 2 N px 17 0.362182 2 N py 3 0.344980 1 C px 4 -0.293350 1 C py 12 -0.250656 2 N px 13 0.213143 2 N py Vector 10 Occ=0.000000D+00 E= 9.068424D-02 MO Center= -1.1D-02, 1.8D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510691 3 H s 15 -1.084509 2 N s 18 0.646777 2 N pz 14 0.227517 2 N pz 19 0.181145 3 H s 5 -0.167493 1 C pz 6 -0.152456 1 C s Vector 11 Occ=0.000000D+00 E= 4.167722D-01 MO Center= 1.6D-01, -2.8D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.282946 1 C s 15 -2.202954 2 N s 9 -2.181004 1 C pz 18 -1.380875 2 N pz 20 -0.527339 3 H s 14 -0.194549 2 N pz Vector 12 Occ=0.000000D+00 E= 6.636945D-01 MO Center= 4.8D-02, -8.7D-03, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.949196 3 H s 19 0.891760 3 H s 5 -0.728376 1 C pz 18 -0.459705 2 N pz 2 0.323112 1 C s 6 0.264654 1 C s 15 -0.239242 2 N s 9 0.214068 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398935D-01 MO Center= 1.5D-01, -2.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036584 1 C py 4 1.021323 1 C py 7 0.218465 1 C px 3 -0.215247 1 C px Vector 14 Occ=0.000000D+00 E= 7.398935D-01 MO Center= 1.5D-01, -2.7D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.034438 1 C px 3 1.019210 1 C px 8 -0.219817 1 C py 4 0.216580 1 C py Vector 15 Occ=0.000000D+00 E= 9.924280D-01 MO Center= 1.5D-01, -2.8D-02, 7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.453269 1 C s 2 -0.977937 1 C s 5 -0.776240 1 C pz 18 -0.570775 2 N pz 19 -0.524745 3 H s 15 -0.355019 2 N s 9 0.208948 1 C pz 14 -0.204466 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088870D+00 MO Center= 6.6D-02, -1.2D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.842860 2 N px 17 0.830986 2 N py 12 -0.742638 2 N px 13 -0.732175 2 N py 7 -0.349073 1 C px 8 -0.344161 1 C py Vector 17 Occ=0.000000D+00 E= 1.088870D+00 MO Center= 6.6D-02, -1.2D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.844062 2 N py 16 0.828420 2 N px 13 0.743697 2 N py 12 -0.729915 2 N px 8 0.349576 1 C py 7 -0.343099 1 C px center of mass -------------- x = 0.18753213 y = -0.03390669 z = -0.15361197 moments of inertia (a.u.) ------------------ 40.055357862389 0.033308643050 -2.732596301796 0.033308643050 40.235854038855 0.488177457725 -2.732596301796 0.488177457725 0.192397376285 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.080574 -1.305681 -1.305681 2.530788 1 0 1 0 0.014464 0.236090 0.236090 -0.457715 1 0 0 1 -1.181513 1.178504 1.178504 -3.538522 2 2 0 0 -8.558572 -4.563371 -4.563371 0.568169 2 1 1 0 0.004399 0.053463 0.053463 -0.102526 2 1 0 1 -0.124359 -0.553453 -0.553453 0.982546 2 0 2 0 -8.534925 -4.276713 -4.276713 0.018501 2 0 1 1 0.022498 0.098398 0.098398 -0.174299 2 0 0 2 -6.926186 -15.798728 -15.798728 24.671270 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.276501 -0.049791 1.150250 -0.000346 0.000063 -0.005079 2 N 0.125037 -0.022760 -1.069396 0.000279 -0.000053 0.004119 3 H -0.003478 0.000352 -2.954246 0.000067 -0.000010 0.000960 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882716 string: sum0,sum0_old= 0.10150032838088391 0.10815006454711383 1 T 5.0000000000000010E-002 7 @zts 17 0.075170 0.359443 -92.9076107 -92.7952974 -92.8827160 -92.7920547 -92.8528682 string: Path Energy # 17 string: 1 -92.907610671659782 string: 2 -92.904883030357468 string: 3 -92.897251915235898 string: 4 -92.885702772019187 string: 5 -92.871317674172559 string: 6 -92.854218747335466 string: 7 -92.834479342588025 string: 8 -92.814356953875532 string: 9 -92.798841348959201 string: 10 -92.792054712188033 string: 11 -92.795297395310328 string: 12 -92.806787431722569 string: 13 -92.823149655706089 string: 14 -92.839942746705191 string: 15 -92.853903998522995 string: 16 -92.864108221345802 string: 17 -92.871574260571407 string: 18 -92.877468458634738 string: 19 -92.881697876340596 string: 20 -92.882715991694511 string: iteration # 18 string: = 1.5292129987737352E-002 string: = 0.31231950159018318 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 443.9 Time prior to 1st pass: 443.9 #quartets = 3.069D+03 #integrals = 1.015D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300121 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600521 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076151310 -1.17D+02 5.72D-05 1.12D-06 444.5 d= 0,ls=0.0,diis 2 -92.9076152224 -9.13D-08 2.69D-05 2.49D-07 444.6 d= 0,ls=0.0,diis 3 -92.9076152151 7.28D-09 1.53D-05 3.22D-07 444.6 d= 0,ls=0.0,diis 4 -92.9076152462 -3.11D-08 3.62D-06 2.79D-08 444.6 d= 0,ls=0.0,diis 5 -92.9076152494 -3.18D-09 2.05D-07 1.31D-11 444.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076152494 -1.55D-12 5.55D-08 2.89D-12 444.7 d= 0,ls=0.0,diis 7 -92.9076152494 -5.12D-13 2.01D-09 5.38D-16 444.7 Total DFT energy = -92.907615249387 One electron energy = -171.985087133663 Coulomb energy = 67.799785319605 Exchange-Corr. energy = -12.562895586711 Nuclear repulsion energy = 23.840582151382 Numeric. integr. density = 14.000000174635 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427839D+01 MO Center= -6.3D-08, 1.4D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985338 2 N s Vector 2 Occ=2.000000D+00 E=-1.017854D+01 MO Center= 5.2D-08, -2.2D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.442414D-01 MO Center= -9.0D-09, -9.4D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608603 2 N s 5 0.211131 1 C pz 14 -0.197012 2 N pz 10 -0.195147 2 N s 11 0.187748 2 N s 2 0.173065 1 C s 18 -0.162620 2 N pz 1 -0.155840 1 C s 6 0.150882 1 C s Vector 4 Occ=2.000000D+00 E=-6.034491D-01 MO Center= 3.5D-08, 1.2D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398407 1 C s 5 -0.307500 1 C pz 19 0.288511 3 H s 9 -0.184242 1 C pz 15 -0.177256 2 N s 2 0.150110 1 C s Vector 5 Occ=2.000000D+00 E=-3.663343D-01 MO Center= -1.8D-07, 1.6D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566308 2 N s 14 0.416404 2 N pz 18 0.358679 2 N pz 5 -0.239542 1 C pz 20 0.154660 3 H s Vector 6 Occ=2.000000D+00 E=-3.638311D-01 MO Center= -3.4D-08, -3.4D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.290283 2 N py 4 0.279527 1 C py 17 0.256602 2 N py 8 0.252961 1 C py 12 0.242400 2 N px 3 0.233418 1 C px 16 0.214275 2 N px 7 0.211235 1 C px Vector 7 Occ=2.000000D+00 E=-3.638311D-01 MO Center= 9.8D-08, -9.1D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.290283 2 N px 3 0.279527 1 C px 16 0.256602 2 N px 7 0.252961 1 C px 13 -0.242400 2 N py 4 -0.233418 1 C py 17 -0.214275 2 N py 8 -0.211235 1 C py Vector 8 Occ=0.000000D+00 E= 2.967830D-02 MO Center= 1.7D-07, -1.3D-07, -5.3D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.547842 1 C px 16 -0.521074 2 N px 8 -0.392022 1 C py 17 0.372867 2 N py 12 -0.327501 2 N px 3 0.312732 1 C px 13 0.234351 2 N py 4 -0.223783 1 C py Vector 9 Occ=0.000000D+00 E= 2.967830D-02 MO Center= 7.6D-08, 9.5D-08, -5.3D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.547842 1 C py 17 -0.521074 2 N py 7 0.392022 1 C px 16 -0.372867 2 N px 13 -0.327501 2 N py 4 0.312732 1 C py 12 -0.234351 2 N px 3 0.223783 1 C px Vector 10 Occ=0.000000D+00 E= 1.017766D-01 MO Center= -2.5D-07, 1.1D-07, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692285 1 C s 20 -1.699924 3 H s 9 -0.524295 1 C pz 18 0.260041 2 N pz 5 -0.233564 1 C pz 15 -0.234421 2 N s 14 0.176342 2 N pz 19 -0.177095 3 H s Vector 11 Occ=0.000000D+00 E= 3.656577D-01 MO Center= 4.0D-08, -1.7D-07, -5.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.916433 1 C pz 15 -2.844167 2 N s 20 1.994011 3 H s 6 1.419047 1 C s 18 1.230712 2 N pz 19 -0.341605 3 H s 2 -0.176960 1 C s 5 0.167323 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943676D-01 MO Center= 1.3D-07, 5.9D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.809938 1 C py 4 0.795445 1 C py 7 -0.699490 1 C px 3 0.686973 1 C px Vector 13 Occ=0.000000D+00 E= 6.943676D-01 MO Center= 1.3D-07, -8.2D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.809938 1 C px 3 0.795445 1 C px 8 0.699490 1 C py 4 -0.686973 1 C py Vector 14 Occ=0.000000D+00 E= 8.512860D-01 MO Center= 1.9D-07, -1.5D-07, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.412666 1 C pz 15 -1.068099 2 N s 20 0.999900 3 H s 5 -0.902823 1 C pz 19 0.613895 3 H s 6 -0.304611 1 C s 14 -0.187432 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006453D+00 MO Center= -5.8D-08, 2.2D-07, 5.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.531154 2 N pz 6 1.332437 1 C s 15 -1.335391 2 N s 19 0.894564 3 H s 9 0.829022 1 C pz 5 0.594234 1 C pz 20 -0.523040 3 H s 14 -0.465924 2 N pz 2 0.222893 1 C s 11 -0.171954 2 N s Vector 16 Occ=0.000000D+00 E= 1.136437D+00 MO Center= -6.8D-08, 1.8D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.999706 2 N px 12 -0.874398 2 N px 17 -0.651073 2 N py 13 0.569464 2 N py 7 -0.386178 1 C px 8 0.251504 1 C py Vector 17 Occ=0.000000D+00 E= 1.136437D+00 MO Center= -1.8D-07, -1.6D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.999706 2 N py 13 -0.874398 2 N py 16 0.651073 2 N px 12 -0.569464 2 N px 8 -0.386178 1 C py 7 -0.251504 1 C px center of mass -------------- x = -0.00000002 y = -0.00000000 z = 0.11223672 moments of inertia (a.u.) ------------------ 40.825957136338 0.000000000000 0.000003198465 0.000000000000 40.825957136339 -0.000000914805 0.000003198465 -0.000000914805 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -1.070606 -0.559161 -0.559161 0.047717 2 2 0 0 -8.441517 -4.220758 -4.220758 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.441517 -4.220758 -4.220758 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.442848 -16.178447 -16.178447 24.914046 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947842 0.000000 -0.000000 0.004922 2 N -0.000000 0.000000 1.241466 -0.000000 0.000000 -0.005797 3 H 0.000000 0.000000 -2.955496 -0.000000 -0.000000 0.000874 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.907615 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 445.0 Time prior to 1st pass: 445.0 #quartets = 3.069D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300119 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600511 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9048706798 -1.17D+02 8.17D-04 2.91D-04 445.5 d= 0,ls=0.0,diis 2 -92.9049209834 -5.03D-05 8.34D-05 2.77D-06 445.6 d= 0,ls=0.0,diis 3 -92.9049215297 -5.46D-07 2.94D-05 2.46D-07 445.6 d= 0,ls=0.0,diis 4 -92.9049214891 4.06D-08 1.85D-05 6.95D-07 445.6 d= 0,ls=0.0,diis 5 -92.9049215636 -7.45D-08 2.47D-06 4.72D-09 445.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.9049215642 -5.66D-10 5.29D-07 2.02D-10 445.7 d= 0,ls=0.0,diis 7 -92.9049215642 -2.72D-11 5.75D-08 4.68D-13 445.8 Total DFT energy = -92.904921564193 One electron energy = -172.038411405801 Coulomb energy = 67.826154265299 Exchange-Corr. energy = -12.564570561596 Nuclear repulsion energy = 23.871906137905 Numeric. integr. density = 14.000000289338 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427874D+01 MO Center= -1.2D-01, 3.5D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985198 2 N s Vector 2 Occ=2.000000D+00 E=-1.017800D+01 MO Center= 7.1D-02, -1.6D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.447705D-01 MO Center= -5.0D-02, 1.5D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596602 2 N s 5 0.206606 1 C pz 10 -0.194740 2 N s 14 -0.194319 2 N pz 11 0.188954 2 N s 2 0.173703 1 C s 1 -0.155972 1 C s 6 0.154612 1 C s 18 -0.155131 2 N pz Vector 4 Occ=2.000000D+00 E=-6.036528D-01 MO Center= 3.7D-02, -8.8D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399493 1 C s 5 -0.308864 1 C pz 19 0.289636 3 H s 15 -0.190277 2 N s 9 -0.177893 1 C pz 20 0.151850 3 H s Vector 5 Occ=2.000000D+00 E=-3.704337D-01 MO Center= -2.0D-01, 5.3D-02, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.464181 2 N s 14 0.276694 2 N pz 12 -0.271613 2 N px 16 -0.239344 2 N px 18 0.234482 2 N pz 5 -0.200721 1 C pz 3 -0.194192 1 C px 7 -0.191635 1 C px 6 -0.156094 1 C s Vector 6 Occ=2.000000D+00 E=-3.641660D-01 MO Center= -3.2D-02, 1.0D-02, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.367070 2 N py 4 0.352453 1 C py 17 0.324789 2 N py 8 0.318732 1 C py Vector 7 Occ=2.000000D+00 E=-3.603336D-01 MO Center= 6.0D-02, -1.3D-02, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.331514 2 N s 14 0.315183 2 N pz 3 0.294565 1 C px 18 0.272632 2 N pz 7 0.253351 1 C px 12 0.241052 2 N px 16 0.212456 2 N px Vector 8 Occ=0.000000D+00 E= 1.499888D-02 MO Center= 1.0D-01, -2.4D-02, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.571144 1 C px 16 -0.566549 2 N px 6 0.525598 1 C s 20 -0.507361 3 H s 12 -0.374218 2 N px 3 0.344645 1 C px 9 -0.168357 1 C pz Vector 9 Occ=0.000000D+00 E= 2.956260D-02 MO Center= -1.3D-02, 5.6D-03, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653388 1 C py 17 -0.620575 2 N py 13 -0.390071 2 N py 4 0.373216 1 C py 7 0.165624 1 C px 16 -0.157307 2 N px Vector 10 Occ=0.000000D+00 E= 1.196381D-01 MO Center= -7.2D-02, 1.8D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.666576 3 H s 6 1.635597 1 C s 9 -0.513208 1 C pz 7 -0.346763 1 C px 18 0.299291 2 N pz 15 -0.268846 2 N s 5 -0.239401 1 C pz 16 0.212597 2 N px 14 0.177051 2 N pz Vector 11 Occ=0.000000D+00 E= 3.622469D-01 MO Center= -7.2D-02, 2.0D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.833882 1 C pz 15 -2.800172 2 N s 20 1.888178 3 H s 6 1.433031 1 C s 18 1.183569 2 N pz 7 -0.331533 1 C px 19 -0.314745 3 H s 16 -0.261346 2 N px 2 -0.168497 1 C s 5 0.160573 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945906D-01 MO Center= 8.1D-02, -1.9D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.037145 1 C py 4 1.018793 1 C py 7 -0.262901 1 C px 3 0.258249 1 C px Vector 13 Occ=0.000000D+00 E= 6.985747D-01 MO Center= 2.2D-01, -5.5D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.017236 1 C px 7 -1.014036 1 C px 4 -0.257816 1 C py 8 0.256713 1 C py 9 -0.236165 1 C pz 20 -0.229258 3 H s Vector 14 Occ=0.000000D+00 E= 8.381963D-01 MO Center= 2.0D-01, -4.9D-02, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.307730 1 C pz 15 -1.020040 2 N s 20 0.890331 3 H s 5 -0.840390 1 C pz 19 0.677312 3 H s 6 -0.317784 1 C s 14 -0.210852 2 N pz Vector 15 Occ=0.000000D+00 E= 9.947018D-01 MO Center= -5.4D-02, 1.6D-02, -3.4D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.473431 2 N pz 6 1.267892 1 C s 15 -1.210647 2 N s 19 0.856559 3 H s 5 0.680243 1 C pz 20 -0.628605 3 H s 9 0.569163 1 C pz 14 -0.419129 2 N pz 2 0.286438 1 C s Vector 16 Occ=0.000000D+00 E= 1.135982D+00 MO Center= -1.3D-01, 3.5D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.156643 2 N py 13 -1.011401 2 N py 8 -0.447358 1 C py 16 0.293192 2 N px 12 -0.256376 2 N px Vector 17 Occ=0.000000D+00 E= 1.139629D+00 MO Center= -2.6D-01, 7.0D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.114284 2 N px 12 -0.977378 2 N px 6 -0.442040 1 C s 7 -0.375054 1 C px 9 -0.346474 1 C pz 17 -0.282716 2 N py 2 0.274136 1 C s 13 0.248069 2 N py 14 0.227008 2 N pz 15 0.204416 2 N s center of mass -------------- x = -0.06272539 y = 0.02012375 z = 0.08178791 moments of inertia (a.u.) ------------------ 39.741766766855 0.232273165790 5.347668892759 0.232273165790 40.567723684471 -1.411060132713 5.347668892759 -1.411060132713 0.947660123694 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.045636 0.446184 0.446184 -0.846733 1 0 1 0 -0.013045 -0.142351 -0.142351 0.271658 1 0 0 1 -1.056270 -0.346450 -0.346450 -0.363370 2 2 0 0 -8.466958 -4.481707 -4.481707 0.496456 2 1 1 0 0.006697 0.069929 0.069929 -0.133160 2 1 0 1 0.223841 1.483322 1.483322 -2.742804 2 0 2 0 -8.444348 -4.240118 -4.240118 0.035888 2 0 1 1 -0.059611 -0.393657 -0.393657 0.727704 2 0 0 2 -7.391295 -15.826411 -15.826411 24.261527 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.133867 -0.031168 -0.961262 0.017842 -0.004517 0.003959 2 N -0.235716 0.065530 1.194224 -0.007878 0.001983 -0.010011 3 H 0.000079 -0.000045 -2.955364 -0.009964 0.002534 0.006052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 2 energy= -92.904922 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 446.0 Time prior to 1st pass: 446.0 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300119 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600511 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8971228863 -1.17D+02 1.56D-03 9.80D-04 447.1 d= 0,ls=0.0,diis 2 -92.8973117711 -1.89D-04 1.70D-04 1.12D-05 447.2 d= 0,ls=0.0,diis 3 -92.8973136063 -1.84D-06 9.68D-05 4.84D-06 447.2 d= 0,ls=0.0,diis 4 -92.8973135402 6.61D-08 5.11D-05 5.67D-06 447.3 d= 0,ls=0.0,diis 5 -92.8973141556 -6.15D-07 5.15D-06 1.94D-08 447.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8973141583 -2.63D-09 1.20D-06 9.52D-10 447.4 d= 0,ls=0.0,diis 7 -92.8973141584 -1.45D-10 1.38D-07 2.40D-12 447.4 Total DFT energy = -92.897314158398 One electron energy = -171.911309993076 Coulomb energy = 67.758006153385 Exchange-Corr. energy = -12.557913299566 Nuclear repulsion energy = 23.813902980860 Numeric. integr. density = 14.000000050541 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428128D+01 MO Center= -2.3D-01, 6.3D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984933 2 N s Vector 2 Occ=2.000000D+00 E=-1.017868D+01 MO Center= 1.5D-01, -3.6D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.445515D-01 MO Center= -8.1D-02, 2.5D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570792 2 N s 10 -0.193625 2 N s 5 0.192484 1 C pz 11 0.191338 2 N s 14 -0.185557 2 N pz 2 0.174853 1 C s 6 0.162544 1 C s 1 -0.155584 1 C s Vector 4 Occ=2.000000D+00 E=-5.998813D-01 MO Center= 7.7D-02, -1.8D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405358 1 C s 5 -0.309453 1 C pz 19 0.289387 3 H s 15 -0.228147 2 N s 9 -0.166079 1 C pz 20 0.157203 3 H s Vector 5 Occ=2.000000D+00 E=-3.760676D-01 MO Center= -2.5D-01, 6.8D-02, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.470616 2 N s 12 -0.309188 2 N px 16 -0.270810 2 N px 14 0.214002 2 N pz 5 -0.207742 1 C pz 6 -0.196256 1 C s 7 -0.189257 1 C px 3 -0.176503 1 C px 18 0.176882 2 N pz Vector 6 Occ=2.000000D+00 E=-3.638183D-01 MO Center= -4.7D-02, 1.6D-02, 6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.368634 2 N py 4 0.350006 1 C py 17 0.328449 2 N py 8 0.317269 1 C py Vector 7 Occ=2.000000D+00 E=-3.554538D-01 MO Center= 2.1D-02, -2.8D-04, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.367791 2 N pz 15 0.335802 2 N s 18 0.314602 2 N pz 3 0.304586 1 C px 7 0.251650 1 C px 12 0.173338 2 N px 16 0.155517 2 N px Vector 8 Occ=0.000000D+00 E=-1.356418D-02 MO Center= 1.3D-01, -2.9D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669335 1 C s 20 -0.613403 3 H s 16 -0.504561 2 N px 7 0.467626 1 C px 12 -0.363779 2 N px 3 0.316298 1 C px 9 -0.186332 1 C pz 19 -0.154272 3 H s Vector 9 Occ=0.000000D+00 E= 2.732516D-02 MO Center= -8.8D-03, 6.1D-03, -4.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651023 1 C py 17 -0.615678 2 N py 13 -0.389245 2 N py 4 0.375775 1 C py 7 0.164250 1 C px 16 -0.155332 2 N px Vector 10 Occ=0.000000D+00 E= 1.475416D-01 MO Center= -5.6D-02, 1.5D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.723144 3 H s 6 1.597848 1 C s 9 -0.565893 1 C pz 7 -0.520650 1 C px 18 0.358561 2 N pz 15 -0.302238 2 N s 5 -0.265516 1 C pz 16 0.256147 2 N px 3 -0.177608 1 C px 14 0.176966 2 N pz Vector 11 Occ=0.000000D+00 E= 3.545919D-01 MO Center= -4.4D-02, 1.4D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.666332 2 N s 9 2.584203 1 C pz 20 1.543413 3 H s 6 1.503494 1 C s 18 1.071562 2 N pz 7 -0.629417 1 C px 16 -0.471096 2 N px 19 -0.238199 3 H s 8 0.165540 1 C py Vector 12 Occ=0.000000D+00 E= 6.955503D-01 MO Center= 1.7D-01, -4.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.037461 1 C py 4 1.019186 1 C py 7 -0.261745 1 C px 3 0.257134 1 C px Vector 13 Occ=0.000000D+00 E= 7.107769D-01 MO Center= 4.1D-01, -1.0D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.014229 1 C px 7 -0.957419 1 C px 9 -0.509864 1 C pz 20 -0.429428 3 H s 15 0.308984 2 N s 4 -0.255683 1 C py 8 0.240221 1 C py 6 -0.234379 1 C s 18 -0.204733 2 N pz 16 0.193018 2 N px Vector 14 Occ=0.000000D+00 E= 8.124399D-01 MO Center= 2.9D-01, -7.0D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.913007 1 C pz 19 0.790884 3 H s 15 -0.750630 2 N s 5 -0.722834 1 C pz 20 0.569003 3 H s 6 -0.403081 1 C s 14 -0.249659 2 N pz 12 -0.186748 2 N px Vector 15 Occ=0.000000D+00 E= 9.660492D-01 MO Center= -1.1D-01, 3.1D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.273219 2 N pz 6 1.135996 1 C s 15 -0.942296 2 N s 20 -0.843045 3 H s 5 0.823068 1 C pz 19 0.810529 3 H s 2 0.359879 1 C s 14 -0.294998 2 N pz 16 -0.274486 2 N px 7 -0.191082 1 C px Vector 16 Occ=0.000000D+00 E= 1.133703D+00 MO Center= -2.3D-01, 6.4D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155328 2 N py 13 -1.011263 2 N py 8 -0.445431 1 C py 16 0.291483 2 N px 12 -0.255136 2 N px Vector 17 Occ=0.000000D+00 E= 1.141450D+00 MO Center= -4.0D-01, 1.1D-01, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.030097 2 N px 12 -0.922121 2 N px 6 -0.698678 1 C s 9 -0.477543 1 C pz 14 0.402321 2 N pz 2 0.392260 1 C s 18 -0.345015 2 N pz 15 0.295379 2 N s 17 -0.260788 2 N py 5 0.244448 1 C pz center of mass -------------- x = -0.09324217 y = 0.03120366 z = 0.02326670 moments of inertia (a.u.) ------------------ 37.182915259537 0.875209955573 9.928183821048 0.875209955573 40.321661196959 -2.601234253722 9.928183821048 -2.601234253722 3.593939241278 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.076883 0.667780 0.667780 -1.258676 1 0 1 0 -0.022056 -0.221631 -0.221631 0.421206 1 0 0 1 -1.019196 0.067169 0.067169 -1.153535 2 2 0 0 -8.558256 -5.179281 -5.179281 1.800306 2 1 1 0 0.024066 0.250444 0.250444 -0.476821 2 1 0 1 0.410926 2.701712 2.701712 -4.992498 2 0 2 0 -8.475960 -4.301443 -4.301443 0.126926 2 0 1 1 -0.108357 -0.709335 -0.709335 1.310313 2 0 0 2 -7.288116 -15.051978 -15.051978 22.815840 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.291300 -0.068420 -0.975570 0.033127 -0.008358 -0.000063 2 N -0.429480 0.118827 1.093596 -0.015245 0.003823 -0.009024 3 H -0.000118 -0.000062 -2.955292 -0.017882 0.004535 0.009086 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897314 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 447.7 Time prior to 1st pass: 447.7 #quartets = 3.070D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300117 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600501 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8854132395 -1.17D+02 2.23D-03 1.92D-03 447.9 d= 0,ls=0.0,diis 2 -92.8858073115 -3.94D-04 2.25D-04 2.27D-05 448.0 d= 0,ls=0.0,diis 3 -92.8858123453 -5.03D-06 5.23D-05 7.72D-07 448.0 d= 0,ls=0.0,diis 4 -92.8858124892 -1.44D-07 1.35D-05 9.66D-08 448.0 d= 0,ls=0.0,diis 5 -92.8858124978 -8.53D-09 7.43D-06 5.02D-08 448.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8858125012 -3.44D-09 3.31D-06 2.18D-08 448.1 d= 0,ls=0.0,diis 7 -92.8858125036 -2.40D-09 2.41D-07 7.04D-12 448.2 Total DFT energy = -92.885812503613 One electron energy = -171.828653020169 Coulomb energy = 67.711715072546 Exchange-Corr. energy = -12.549873594513 Nuclear repulsion energy = 23.780999038523 Numeric. integr. density = 13.999999696298 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428432D+01 MO Center= -3.1D-01, 8.5D-02, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984769 2 N s Vector 2 Occ=2.000000D+00 E=-1.017910D+01 MO Center= 2.4D-01, -5.7D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984609 1 C s Vector 3 Occ=2.000000D+00 E=-9.473736D-01 MO Center= -9.6D-02, 3.0D-02, 6.4D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547340 2 N s 10 -0.192450 2 N s 11 0.193031 2 N s 2 0.175950 1 C s 5 0.172768 1 C pz 14 -0.172966 2 N pz 6 0.166844 1 C s 1 -0.155312 1 C s Vector 4 Occ=2.000000D+00 E=-5.902452D-01 MO Center= 1.1D-01, -2.7D-02, -1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.414274 1 C s 5 -0.308721 1 C pz 19 0.286201 3 H s 15 -0.279159 2 N s 20 0.162755 3 H s 9 -0.158037 1 C pz Vector 5 Occ=2.000000D+00 E=-3.820941D-01 MO Center= -2.7D-01, 7.5D-02, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468218 2 N s 12 -0.332928 2 N px 16 -0.291197 2 N px 6 -0.232050 1 C s 5 -0.212648 1 C pz 7 -0.182822 1 C px 3 -0.156862 1 C px 14 0.152352 2 N pz Vector 6 Occ=2.000000D+00 E=-3.646245D-01 MO Center= -5.3D-02, 1.9D-02, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.371340 2 N py 4 0.346394 1 C py 17 0.333742 2 N py 8 0.313377 1 C py Vector 7 Occ=2.000000D+00 E=-3.509200D-01 MO Center= 6.0D-04, 6.5D-03, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.401505 2 N pz 18 0.341677 2 N pz 15 0.339167 2 N s 3 0.315143 1 C px 7 0.250122 1 C px Vector 8 Occ=0.000000D+00 E=-3.994435D-02 MO Center= 1.3D-01, -2.8D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695323 1 C s 20 -0.602442 3 H s 16 -0.460345 2 N px 7 0.385660 1 C px 12 -0.353352 2 N px 3 0.293605 1 C px 19 -0.181404 3 H s 18 -0.176691 2 N pz Vector 9 Occ=0.000000D+00 E= 2.602687D-02 MO Center= 1.2D-02, 2.3D-03, -9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.650807 1 C py 17 -0.610320 2 N py 13 -0.387552 2 N py 4 0.379130 1 C py 7 0.163854 1 C px 16 -0.153660 2 N px Vector 10 Occ=0.000000D+00 E= 1.669251D-01 MO Center= -2.8D-02, 7.5D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.833201 3 H s 6 -1.521473 1 C s 9 0.716736 1 C pz 7 0.599273 1 C px 18 -0.379577 2 N pz 5 0.302877 1 C pz 16 -0.256209 2 N px 15 0.252022 2 N s 3 0.191037 1 C px 14 -0.165306 2 N pz Vector 11 Occ=0.000000D+00 E= 3.462008D-01 MO Center= 1.1D-01, -2.4D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.541802 2 N s 9 -2.234578 1 C pz 6 -1.695178 1 C s 20 -1.003699 3 H s 18 -0.949483 2 N pz 7 0.912595 1 C px 16 0.611573 2 N px 8 -0.237724 1 C py 17 -0.157358 2 N py Vector 12 Occ=0.000000D+00 E= 6.966837D-01 MO Center= 2.7D-01, -6.4D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036940 1 C py 4 1.019308 1 C py 7 -0.261070 1 C px 3 0.256631 1 C px Vector 13 Occ=0.000000D+00 E= 7.247189D-01 MO Center= 5.3D-01, -1.3D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.991016 1 C px 7 -0.908448 1 C px 9 -0.835546 1 C pz 20 -0.543072 3 H s 15 0.417705 2 N s 16 0.264271 2 N px 4 -0.248802 1 C py 6 -0.233232 1 C s 8 0.225743 1 C py 18 -0.218401 2 N pz Vector 14 Occ=0.000000D+00 E= 8.056385D-01 MO Center= 2.4D-01, -5.8D-02, -7.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.306025 1 C pz 19 0.887635 3 H s 6 -0.647844 1 C s 5 -0.615773 1 C pz 14 -0.267127 2 N pz 18 -0.253953 2 N pz 3 0.243733 1 C px 15 -0.240610 2 N s 12 -0.186026 2 N px 20 0.171886 3 H s Vector 15 Occ=0.000000D+00 E= 9.327886D-01 MO Center= -1.0D-01, 2.9D-02, -4.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.040079 1 C s 18 1.033661 2 N pz 20 -1.010474 3 H s 5 0.900983 1 C pz 19 0.781755 3 H s 15 -0.720784 2 N s 16 -0.394033 2 N px 2 0.361227 1 C s 9 -0.290061 1 C pz 7 -0.197998 1 C px Vector 16 Occ=0.000000D+00 E= 1.130826D+00 MO Center= -3.1D-01, 8.6D-02, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155014 2 N py 13 -1.010815 2 N py 8 -0.446175 1 C py 16 0.290798 2 N px 12 -0.254493 2 N px Vector 17 Occ=0.000000D+00 E= 1.140368D+00 MO Center= -4.8D-01, 1.3D-01, 4.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.986323 2 N px 12 -0.896180 2 N px 6 -0.766703 1 C s 14 0.502883 2 N pz 9 -0.499843 1 C pz 18 -0.470825 2 N pz 2 0.341310 1 C s 15 0.339598 2 N s 5 0.271200 1 C pz 17 -0.250004 2 N py center of mass -------------- x = -0.09760432 y = 0.03483850 z = -0.05761810 moments of inertia (a.u.) ------------------ 33.254245917954 1.801178232721 13.216958956005 1.801178232721 39.755561758546 -3.444428513342 13.216958956005 -3.444428513342 7.432819644339 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.090743 0.704079 0.704079 -1.317414 1 0 1 0 -0.026282 -0.248273 -0.248273 0.470265 1 0 0 1 -0.964539 0.640529 0.640529 -2.245596 2 2 0 0 -8.701237 -6.156458 -6.156458 3.611678 2 1 1 0 0.052777 0.499574 0.499574 -0.946370 2 1 0 1 0.576638 3.553993 3.553993 -6.531347 2 0 2 0 -8.517646 -4.383437 -4.383437 0.249229 2 0 1 1 -0.150481 -0.922675 -0.922675 1.694870 2 0 0 2 -7.156400 -13.963129 -13.963129 20.769858 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.457380 -0.108187 -0.983108 0.043346 -0.010870 0.012017 2 N -0.580209 0.159912 0.944021 -0.017780 0.004411 -0.018372 3 H -0.000232 0.000002 -2.955101 -0.025566 0.006459 0.006355 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885813 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 448.4 Time prior to 1st pass: 448.4 #quartets = 3.071D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300117 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600501 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8708897839 -1.17D+02 2.89D-03 3.11D-03 449.2 d= 0,ls=0.0,diis 2 -92.8715421549 -6.52D-04 3.06D-04 4.00D-05 449.3 d= 0,ls=0.0,diis 3 -92.8715495228 -7.37D-06 1.85D-04 1.60D-05 449.3 d= 0,ls=0.0,diis 4 -92.8715486419 8.81D-07 1.09D-04 2.51D-05 449.3 d= 0,ls=0.0,diis 5 -92.8715514168 -2.77D-06 1.35D-05 1.19D-07 449.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8715514329 -1.61D-08 2.90D-06 4.15D-09 449.4 d= 0,ls=0.0,diis 7 -92.8715514337 -7.29D-10 3.71D-07 1.52D-11 449.5 Total DFT energy = -92.871551433665 One electron energy = -171.636945860926 Coulomb energy = 67.605663116208 Exchange-Corr. energy = -12.536461300136 Nuclear repulsion energy = 23.696192611189 Numeric. integr. density = 13.999999016651 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428918D+01 MO Center= -3.9D-01, 1.1D-01, 4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984725 2 N s Vector 2 Occ=2.000000D+00 E=-1.018054D+01 MO Center= 3.1D-01, -7.5D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984670 1 C s Vector 3 Occ=2.000000D+00 E=-9.516491D-01 MO Center= -1.2D-01, 3.7D-02, -2.4D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532072 2 N s 11 0.193411 2 N s 10 -0.191289 2 N s 2 0.176073 1 C s 6 0.168181 1 C s 14 -0.155835 2 N pz 1 -0.154403 1 C s Vector 4 Occ=2.000000D+00 E=-5.770538D-01 MO Center= 1.3D-01, -3.1D-02, -9.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.423281 1 C s 15 -0.337070 2 N s 5 -0.305188 1 C pz 19 0.280067 3 H s 20 0.167721 3 H s 9 -0.155483 1 C pz Vector 5 Occ=2.000000D+00 E=-3.884462D-01 MO Center= -3.1D-01, 8.6D-02, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468577 2 N s 12 -0.346152 2 N px 16 -0.303478 2 N px 6 -0.265747 1 C s 5 -0.219334 1 C pz 7 -0.166474 1 C px Vector 6 Occ=2.000000D+00 E=-3.656854D-01 MO Center= -7.1D-02, 2.5D-02, -1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.374787 2 N py 4 0.341368 1 C py 17 0.341000 2 N py 8 0.308215 1 C py Vector 7 Occ=2.000000D+00 E=-3.463582D-01 MO Center= -6.9D-03, 1.0D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412632 2 N pz 18 0.357063 2 N pz 3 0.329010 1 C px 15 0.322078 2 N s 7 0.248467 1 C px 6 0.164691 1 C s Vector 8 Occ=0.000000D+00 E=-6.142283D-02 MO Center= 9.4D-02, -1.8D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.677578 1 C s 20 -0.569840 3 H s 16 -0.418940 2 N px 12 -0.332678 2 N px 7 0.322739 1 C px 3 0.271984 1 C px 18 -0.252090 2 N pz 19 -0.198284 3 H s 14 -0.179564 2 N pz Vector 9 Occ=0.000000D+00 E= 2.374760D-02 MO Center= 2.6D-02, -7.5D-05, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.649126 1 C py 17 -0.601950 2 N py 4 0.383917 1 C py 13 -0.385237 2 N py 7 0.163651 1 C px 16 -0.151757 2 N px Vector 10 Occ=0.000000D+00 E= 1.693085D-01 MO Center= -1.4D-02, 4.3D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.867775 3 H s 6 -1.351946 1 C s 9 0.896134 1 C pz 7 0.573668 1 C px 18 -0.364881 2 N pz 5 0.338708 1 C pz 16 -0.245561 2 N px 3 0.187250 1 C px Vector 11 Occ=0.000000D+00 E= 3.413359D-01 MO Center= 3.1D-01, -7.2D-02, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.441768 2 N s 6 -1.940634 1 C s 9 -1.819681 1 C pz 7 1.205607 1 C px 18 -0.841731 2 N pz 16 0.714462 2 N px 20 -0.401353 3 H s 8 -0.312395 1 C py 17 -0.184031 2 N py Vector 12 Occ=0.000000D+00 E= 6.980430D-01 MO Center= 3.5D-01, -8.4D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.036221 1 C py 4 1.019124 1 C py 7 -0.261240 1 C px 3 0.256929 1 C px Vector 13 Occ=0.000000D+00 E= 7.330952D-01 MO Center= 6.0D-01, -1.5D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.968254 1 C pz 3 0.935900 1 C px 7 -0.902220 1 C px 20 -0.528299 3 H s 5 0.327977 1 C pz 15 0.314955 2 N s 16 0.279808 2 N px 4 -0.234425 1 C py 8 0.222960 1 C py 2 0.156847 1 C s Vector 14 Occ=0.000000D+00 E= 8.257445D-01 MO Center= 1.5D-01, -3.5D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.955833 1 C s 19 -0.879708 3 H s 9 -0.812041 1 C pz 5 0.582213 1 C pz 18 0.463442 2 N pz 3 -0.429936 1 C px 16 -0.355649 2 N px 15 -0.278547 2 N s 14 0.255221 2 N pz 12 0.153414 2 N px Vector 15 Occ=0.000000D+00 E= 8.997445D-01 MO Center= -6.5D-02, 2.1D-02, -6.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.105090 3 H s 5 -0.886964 1 C pz 6 -0.864041 1 C s 19 -0.831887 3 H s 18 -0.755463 2 N pz 15 0.513009 2 N s 9 0.485712 1 C pz 16 0.416007 2 N px 2 -0.328923 1 C s 3 0.195100 1 C px Vector 16 Occ=0.000000D+00 E= 1.126602D+00 MO Center= -4.0D-01, 1.1D-01, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.153762 2 N py 13 -1.009898 2 N py 8 -0.446285 1 C py 16 0.290874 2 N px 12 -0.254605 2 N px Vector 17 Occ=0.000000D+00 E= 1.135126D+00 MO Center= -5.8D-01, 1.6D-01, 4.8D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.965088 2 N px 12 -0.862901 2 N px 6 -0.776478 1 C s 18 -0.643103 2 N pz 14 0.599138 2 N pz 9 -0.440619 1 C pz 15 0.390419 2 N s 17 -0.246295 2 N py 5 0.240526 1 C pz 13 0.220328 2 N py center of mass -------------- x = -0.11714822 y = 0.04247591 z = -0.15000985 moments of inertia (a.u.) ------------------ 28.503265840176 2.965810498017 15.296968104577 2.965810498017 39.219257962668 -3.985321550919 15.296968104577 -3.985321550919 12.248424566411 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.095907 0.838552 0.838552 -1.581196 1 0 1 0 -0.028344 -0.300847 -0.300847 0.573350 1 0 0 1 -0.896792 1.298142 1.298142 -3.493075 2 2 0 0 -8.935306 -7.430461 -7.430461 5.925617 2 1 1 0 0.101057 0.825468 0.825468 -1.549879 2 1 0 1 0.733928 4.071831 4.071831 -7.409734 2 0 2 0 -8.579919 -4.493665 -4.493665 0.407412 2 0 1 1 -0.190036 -1.048196 -1.048196 1.906356 2 0 0 2 -6.997515 -12.750515 -12.750515 18.503514 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.595709 -0.141081 -0.976753 0.052173 -0.013038 0.024685 2 N -0.736439 0.202833 0.760355 -0.018833 0.004631 -0.025177 3 H -0.000378 0.000009 -2.955040 -0.033340 0.008408 0.000492 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 5 energy= -92.871551 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 449.7 Time prior to 1st pass: 449.7 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300117 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600501 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8536632548 -1.16D+02 3.57D-03 4.52D-03 450.0 d= 0,ls=0.0,diis 2 -92.8546150228 -9.52D-04 4.56D-04 6.88D-05 450.1 d= 0,ls=0.0,diis 3 -92.8546153628 -3.40D-07 3.39D-04 1.31D-04 450.1 d= 0,ls=0.0,diis 4 -92.8546272948 -1.19D-05 1.17D-04 2.45D-05 450.2 d= 0,ls=0.0,diis 5 -92.8546300574 -2.76D-06 1.74D-05 1.57D-07 450.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8546300798 -2.25D-08 3.91D-06 7.19D-09 450.3 d= 0,ls=0.0,diis 7 -92.8546300811 -1.25D-09 5.72D-07 3.64D-11 450.3 Total DFT energy = -92.854630081099 One electron energy = -171.420756974804 Coulomb energy = 67.482162806688 Exchange-Corr. energy = -12.520209097317 Nuclear repulsion energy = 23.604173184335 Numeric. integr. density = 13.999999636312 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429514D+01 MO Center= -4.7D-01, 1.3D-01, 2.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984741 2 N s Vector 2 Occ=2.000000D+00 E=-1.018273D+01 MO Center= 3.8D-01, -9.0D-02, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984742 1 C s Vector 3 Occ=2.000000D+00 E=-9.587183D-01 MO Center= -1.4D-01, 4.4D-02, -7.3D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523609 2 N s 11 0.192800 2 N s 10 -0.190327 2 N s 2 0.175275 1 C s 6 0.165049 1 C s 3 -0.159358 1 C px 1 -0.152920 1 C s Vector 4 Occ=2.000000D+00 E=-5.604883D-01 MO Center= 1.4D-01, -3.1D-02, -9.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.427580 1 C s 15 -0.395715 2 N s 5 -0.298364 1 C pz 19 0.270986 3 H s 20 0.175477 3 H s 9 -0.157710 1 C pz Vector 5 Occ=2.000000D+00 E=-3.957008D-01 MO Center= -3.4D-01, 9.6D-02, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472034 2 N s 12 -0.352764 2 N px 16 -0.308059 2 N px 6 -0.302496 1 C s 5 -0.222493 1 C pz Vector 6 Occ=2.000000D+00 E=-3.677984D-01 MO Center= -9.6D-02, 3.3D-02, -5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.379001 2 N py 17 0.349539 2 N py 4 0.335515 1 C py 8 0.301299 1 C py Vector 7 Occ=2.000000D+00 E=-3.417328D-01 MO Center= 8.6D-03, 7.6D-03, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402137 2 N pz 18 0.362242 2 N pz 3 0.342825 1 C px 15 0.285553 2 N s 6 0.259197 1 C s 7 0.238527 1 C px Vector 8 Occ=0.000000D+00 E=-7.744182D-02 MO Center= 4.1D-02, -3.4D-03, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.638879 1 C s 20 -0.549468 3 H s 16 -0.367349 2 N px 18 -0.332466 2 N pz 12 -0.296052 2 N px 7 0.271193 1 C px 14 -0.253408 2 N pz 3 0.246128 1 C px 19 -0.211776 3 H s Vector 9 Occ=0.000000D+00 E= 2.169274D-02 MO Center= 4.3D-02, -2.9D-03, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.647818 1 C py 17 -0.592364 2 N py 4 0.389751 1 C py 13 -0.382377 2 N py 7 0.163815 1 C px Vector 10 Occ=0.000000D+00 E= 1.542212D-01 MO Center= 1.3D-02, -1.6D-03, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.752884 3 H s 6 -1.115273 1 C s 9 0.999605 1 C pz 7 0.480585 1 C px 5 0.368882 1 C pz 18 -0.342546 2 N pz 16 -0.221783 2 N px 3 0.170953 1 C px Vector 11 Occ=0.000000D+00 E= 3.427901D-01 MO Center= 4.6D-01, -1.1D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.378006 2 N s 6 2.162670 1 C s 7 -1.481581 1 C px 9 1.394490 1 C pz 16 -0.812911 2 N px 18 0.727369 2 N pz 8 0.382792 1 C py 17 0.209809 2 N py Vector 12 Occ=0.000000D+00 E= 6.993110D-01 MO Center= 4.2D-01, -1.0D-01, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.035169 1 C py 4 1.018540 1 C py 7 -0.261764 1 C px 3 0.257559 1 C px Vector 13 Occ=0.000000D+00 E= 7.393776D-01 MO Center= 6.8D-01, -1.6D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.975746 1 C pz 7 -0.919794 1 C px 3 0.891117 1 C px 20 -0.514600 3 H s 5 0.442558 1 C pz 16 0.254540 2 N px 8 0.226891 1 C py 4 -0.222753 1 C py 2 0.163875 1 C s Vector 14 Occ=0.000000D+00 E= 8.485393D-01 MO Center= 9.2D-02, -1.6D-02, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.325509 1 C s 5 0.883501 1 C pz 9 -0.775033 1 C pz 18 0.730263 2 N pz 15 -0.700294 2 N s 16 -0.694538 2 N px 3 -0.583678 1 C px 20 -0.377519 3 H s 19 -0.371923 3 H s 7 -0.205350 1 C px Vector 15 Occ=0.000000D+00 E= 8.766148D-01 MO Center= -6.8D-02, 1.9D-02, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.182643 3 H s 20 -1.100488 3 H s 5 0.486145 1 C pz 9 -0.287197 1 C pz 2 0.239958 1 C s 12 -0.179625 2 N px 18 0.172166 2 N pz 14 -0.168676 2 N pz Vector 16 Occ=0.000000D+00 E= 1.121531D+00 MO Center= -4.7D-01, 1.3D-01, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.152930 2 N py 13 -1.008666 2 N py 8 -0.448046 1 C py 16 0.291544 2 N px 12 -0.255063 2 N px Vector 17 Occ=0.000000D+00 E= 1.127412D+00 MO Center= -5.9D-01, 1.6D-01, 5.4D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.081596 2 N pz 14 -0.896434 2 N pz 6 0.680150 1 C s 16 -0.679593 2 N px 12 0.563235 2 N px 15 -0.433765 2 N s 7 -0.406802 1 C px 3 0.184341 1 C px 17 0.178167 2 N py 9 0.177036 1 C pz center of mass -------------- x = -0.13818794 y = 0.05073416 z = -0.24524051 moments of inertia (a.u.) ------------------ 23.218630722803 4.266948830320 15.814649697891 4.266948830320 38.624331204117 -4.128213063613 15.814649697891 -4.128213063613 17.611890925995 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.089103 0.977176 0.977176 -1.865249 1 0 1 0 -0.027323 -0.356100 -0.356100 0.684876 1 0 0 1 -0.820702 1.979076 1.979076 -4.778855 2 2 0 0 -9.264222 -8.887664 -8.887664 8.511106 2 1 1 0 0.170386 1.199108 1.199108 -2.227830 2 1 0 1 0.854743 4.151359 4.151359 -7.447975 2 0 2 0 -8.661066 -4.623643 -4.623643 0.586219 2 0 1 1 -0.219731 -1.057707 -1.057707 1.895682 2 0 0 2 -6.810447 -11.505900 -11.505900 16.201352 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.716693 -0.169526 -0.944891 0.055253 -0.013727 0.041883 2 N -0.880683 0.243130 0.549353 -0.014780 0.003544 -0.033203 3 H -0.000626 0.000125 -2.954980 -0.040472 0.010184 -0.008680 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- string: finished bead 6 energy= -92.854630 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 450.7 Time prior to 1st pass: 450.7 #quartets = 3.072D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300115 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600491 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8338600923 -1.16D+02 4.26D-03 5.91D-03 450.9 d= 0,ls=0.0,diis 2 -92.8351236102 -1.26D-03 6.42D-04 1.09D-04 450.9 d= 0,ls=0.0,diis 3 -92.8351061221 1.75D-05 5.01D-04 3.53D-04 451.0 d= 0,ls=0.0,diis 4 -92.8351433269 -3.72D-05 1.18D-04 2.12D-05 451.0 d= 0,ls=0.0,diis 5 -92.8351457663 -2.44D-06 2.04D-05 1.99D-07 451.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8351457947 -2.83D-08 5.13D-06 1.15D-08 451.1 d= 0,ls=0.0,diis 7 -92.8351457967 -2.01D-09 8.99D-07 9.64D-11 451.1 Total DFT energy = -92.835145796677 One electron energy = -171.062885137406 Coulomb energy = 67.279517058133 Exchange-Corr. energy = -12.497661838130 Nuclear repulsion energy = 23.445884120727 Numeric. integr. density = 13.999999525764 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430296D+01 MO Center= -5.2D-01, 1.4D-01, 1.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984749 2 N s Vector 2 Occ=2.000000D+00 E=-1.018664D+01 MO Center= 4.5D-01, -1.1D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984811 1 C s Vector 3 Occ=2.000000D+00 E=-9.672201D-01 MO Center= -1.4D-01, 4.6D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.522043 2 N s 11 0.191496 2 N s 10 -0.189687 2 N s 3 -0.178672 1 C px 2 0.173198 1 C s 6 0.157988 1 C s 12 0.151272 2 N px 1 -0.150383 1 C s Vector 4 Occ=2.000000D+00 E=-5.409731D-01 MO Center= 1.2D-01, -2.6D-02, -8.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.449031 2 N s 6 0.421174 1 C s 5 -0.286457 1 C pz 19 0.258728 3 H s 20 0.188595 3 H s 9 -0.162861 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048573D-01 MO Center= -3.6D-01, 1.0D-01, 2.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.482555 2 N s 12 -0.351996 2 N px 6 -0.344406 1 C s 16 -0.300991 2 N px 5 -0.219364 1 C pz Vector 6 Occ=2.000000D+00 E=-3.703639D-01 MO Center= -1.1D-01, 3.8D-02, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.384061 2 N py 17 0.359907 2 N py 4 0.328545 1 C py 8 0.293088 1 C py Vector 7 Occ=2.000000D+00 E=-3.364830D-01 MO Center= 7.6D-02, -8.2D-03, -1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.371094 1 C s 14 0.367191 2 N pz 3 0.356262 1 C px 18 0.351080 2 N pz 15 0.224664 2 N s 7 0.219884 1 C px Vector 8 Occ=0.000000D+00 E=-8.884458D-02 MO Center= -2.0D-02, 1.3D-02, -4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.580074 1 C s 20 -0.552627 3 H s 18 -0.410596 2 N pz 14 -0.320018 2 N pz 16 -0.299946 2 N px 12 -0.243881 2 N px 7 0.225516 1 C px 19 -0.224868 3 H s 3 0.212880 1 C px Vector 9 Occ=0.000000D+00 E= 1.871561D-02 MO Center= 7.8D-02, -1.0D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.644915 1 C py 17 -0.579903 2 N py 4 0.397368 1 C py 13 -0.378959 2 N py 7 0.163237 1 C px Vector 10 Occ=0.000000D+00 E= 1.237104D-01 MO Center= 7.6D-02, -1.6D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.516708 3 H s 9 0.996630 1 C pz 6 -0.864573 1 C s 5 0.396995 1 C pz 7 0.375280 1 C px 18 -0.325017 2 N pz 16 -0.175828 2 N px Vector 11 Occ=0.000000D+00 E= 3.496283D-01 MO Center= 5.6D-01, -1.3D-01, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.329621 2 N s 6 2.290344 1 C s 7 -1.704742 1 C px 9 1.007382 1 C pz 16 -0.917368 2 N px 18 0.586168 2 N pz 20 -0.468759 3 H s 8 0.438705 1 C py 17 0.236394 2 N py 12 -0.153981 2 N px Vector 12 Occ=0.000000D+00 E= 7.006551D-01 MO Center= 4.9D-01, -1.2D-01, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.034381 1 C py 4 1.017722 1 C py 7 -0.261814 1 C px 3 0.257598 1 C px Vector 13 Occ=0.000000D+00 E= 7.460365D-01 MO Center= 7.8D-01, -1.9D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.022164 1 C pz 7 0.900633 1 C px 3 -0.828929 1 C px 5 -0.594981 1 C pz 20 0.579415 3 H s 8 -0.220643 1 C py 16 -0.210563 2 N px 4 0.205552 1 C py 2 -0.178369 1 C s Vector 14 Occ=0.000000D+00 E= 8.293500D-01 MO Center= 1.2D-01, -2.1D-02, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.074696 1 C s 5 0.907592 1 C pz 20 -0.779576 3 H s 9 -0.760219 1 C pz 16 -0.673475 2 N px 3 -0.653385 1 C px 18 0.532348 2 N pz 15 -0.529042 2 N s 19 0.283987 3 H s 17 0.174277 2 N py Vector 15 Occ=0.000000D+00 E= 8.813766D-01 MO Center= -9.6D-02, 2.6D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.237204 3 H s 20 -0.880928 3 H s 15 0.660280 2 N s 6 -0.640228 1 C s 16 0.475413 2 N px 7 0.412890 1 C px 18 -0.388738 2 N pz 3 0.237049 1 C px 12 -0.169221 2 N px Vector 16 Occ=0.000000D+00 E= 1.106739D+00 MO Center= -4.8D-01, 1.4D-01, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.236423 2 N pz 14 -1.030450 2 N pz 7 -0.442253 1 C px 6 0.332537 1 C s 15 -0.265980 2 N s 9 -0.259159 1 C pz Vector 17 Occ=0.000000D+00 E= 1.115068D+00 MO Center= -5.3D-01, 1.5D-01, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151598 2 N py 13 -1.007255 2 N py 8 -0.449696 1 C py 16 0.291484 2 N px 12 -0.254949 2 N px center of mass -------------- x = -0.13144421 y = 0.05190169 z = -0.32897963 moments of inertia (a.u.) ------------------ 18.157873653801 5.553638829802 14.657845288421 5.553638829802 38.251494299771 -3.829830817014 14.657845288421 -3.829830817014 22.959855691651 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.061822 0.917975 0.917975 -1.774127 1 0 1 0 -0.020964 -0.360762 -0.360762 0.700561 1 0 0 1 -0.742624 2.583412 2.583412 -5.909449 2 2 0 0 -9.672383 -10.333812 -10.333812 10.995241 2 1 1 0 0.252641 1.560595 1.560595 -2.868549 2 1 0 1 0.902094 3.822639 3.822639 -6.743185 2 0 2 0 -8.770922 -4.761874 -4.761874 0.752827 2 0 1 1 -0.228994 -0.956554 -0.956554 1.684114 2 0 0 2 -6.620323 -10.387970 -10.387970 14.155618 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.845960 -0.199439 -0.880331 0.054169 -0.013322 0.054263 2 N -0.978435 0.271022 0.332501 -0.010132 0.002322 -0.033884 3 H -0.000839 0.000043 -2.954965 -0.044037 0.011001 -0.020379 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 7 energy= -92.835146 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 451.4 Time prior to 1st pass: 451.4 #quartets = 3.072D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300115 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600491 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8137138221 -1.16D+02 4.88D-03 7.01D-03 451.6 d= 0,ls=0.0,diis 2 -92.8152714495 -1.56D-03 7.43D-04 1.39D-04 451.6 d= 0,ls=0.0,diis 3 -92.8152476311 2.38D-05 5.89D-04 4.61D-04 451.7 d= 0,ls=0.0,diis 4 -92.8152968699 -4.92D-05 1.28D-04 2.32D-05 451.7 d= 0,ls=0.0,diis 5 -92.8152995559 -2.69D-06 2.09D-05 1.91D-07 451.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8152995829 -2.70D-08 6.33D-06 1.64D-08 451.8 d= 0,ls=0.0,diis 7 -92.8152995858 -2.87D-09 1.39D-06 2.39D-10 451.9 Total DFT energy = -92.815299585821 One electron energy = -170.621369915995 Coulomb energy = 67.029807104226 Exchange-Corr. energy = -12.472883789953 Nuclear repulsion energy = 23.249147015902 Numeric. integr. density = 13.999999495759 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431153D+01 MO Center= -5.4D-01, 1.5D-01, 6.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984715 2 N s Vector 2 Occ=2.000000D+00 E=-1.019170D+01 MO Center= 5.2D-01, -1.2D-01, -4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984847 1 C s Vector 3 Occ=2.000000D+00 E=-9.763301D-01 MO Center= -1.3D-01, 4.3D-02, -1.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.526683 2 N s 3 -0.191358 1 C px 10 -0.189574 2 N s 11 0.189915 2 N s 2 0.170034 1 C s 12 0.164637 2 N px Vector 4 Occ=2.000000D+00 E=-5.202638D-01 MO Center= 9.5D-02, -1.8D-02, -7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483588 2 N s 6 -0.396931 1 C s 5 0.271101 1 C pz 19 -0.244767 3 H s 20 -0.206802 3 H s 9 0.169419 1 C pz 14 0.157584 2 N pz Vector 5 Occ=2.000000D+00 E=-4.166605D-01 MO Center= -3.6D-01, 1.0D-01, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.499601 2 N s 6 -0.390355 1 C s 12 -0.342864 2 N px 16 -0.280467 2 N px 5 -0.204525 1 C pz 20 0.153871 3 H s Vector 6 Occ=2.000000D+00 E=-3.732373D-01 MO Center= -1.1D-01, 4.0D-02, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.389444 2 N py 17 0.371039 2 N py 4 0.321141 1 C py 8 0.284090 1 C py Vector 7 Occ=2.000000D+00 E=-3.307410D-01 MO Center= 1.9D-01, -3.8D-02, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.484384 1 C s 3 0.368544 1 C px 18 0.314632 2 N pz 14 0.308393 2 N pz 12 -0.213697 2 N px 7 0.196855 1 C px 16 -0.191365 2 N px 15 0.151413 2 N s Vector 8 Occ=0.000000D+00 E=-9.413788D-02 MO Center= -8.1D-02, 2.8D-02, -5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.593964 3 H s 6 -0.505673 1 C s 18 0.476937 2 N pz 14 0.370928 2 N pz 19 0.239329 3 H s 16 0.217243 2 N px 7 -0.183004 1 C px 12 0.179654 2 N px 3 -0.170758 1 C px Vector 9 Occ=0.000000D+00 E= 1.537261D-02 MO Center= 1.3D-01, -2.3D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.640796 1 C py 17 -0.565977 2 N py 4 0.406148 1 C py 13 -0.375052 2 N py 7 0.162317 1 C px Vector 10 Occ=0.000000D+00 E= 8.338204D-02 MO Center= 1.7D-01, -3.8D-02, -9.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.227234 3 H s 9 0.932381 1 C pz 6 -0.630452 1 C s 5 0.427391 1 C pz 18 -0.316736 2 N pz 7 0.281329 1 C px Vector 11 Occ=0.000000D+00 E= 3.597148D-01 MO Center= 6.1D-01, -1.5D-01, -5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.316624 1 C s 15 -2.288431 2 N s 7 -1.865278 1 C px 16 -1.015440 2 N px 9 0.676701 1 C pz 20 -0.623831 3 H s 8 0.477763 1 C py 18 0.413052 2 N pz 17 0.260438 2 N py 12 -0.183987 2 N px Vector 12 Occ=0.000000D+00 E= 7.020689D-01 MO Center= 5.7D-01, -1.4D-01, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033780 1 C py 4 1.016455 1 C py 7 -0.261861 1 C px 3 0.257473 1 C px Vector 13 Occ=0.000000D+00 E= 7.482976D-01 MO Center= 7.7D-01, -1.8D-01, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.138974 1 C pz 5 -0.795636 1 C pz 20 0.769100 3 H s 7 0.745268 1 C px 3 -0.664155 1 C px 8 -0.179895 1 C py 2 -0.174957 1 C s 4 0.162027 1 C py 16 -0.155907 2 N px 6 -0.150195 1 C s Vector 14 Occ=0.000000D+00 E= 8.095291D-01 MO Center= 2.3D-01, -5.0D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.927795 1 C s 3 0.870590 1 C px 5 -0.702164 1 C pz 16 0.703839 2 N px 9 0.575674 1 C pz 20 0.540828 3 H s 15 0.451041 2 N s 18 -0.363340 2 N pz 19 -0.228414 3 H s 4 -0.226002 1 C py Vector 15 Occ=0.000000D+00 E= 8.631454D-01 MO Center= -3.1D-02, 9.5D-03, -1.4D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.228217 3 H s 20 -0.973831 3 H s 15 0.771411 2 N s 7 0.591457 1 C px 16 0.514356 2 N px 6 -0.499505 1 C s 18 -0.476235 2 N pz 5 -0.154723 1 C pz Vector 16 Occ=0.000000D+00 E= 1.091029D+00 MO Center= -5.3D-01, 1.5D-01, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.105065 2 N pz 14 -0.996284 2 N pz 9 -0.364534 1 C pz 16 0.339653 2 N px 6 0.312677 1 C s 7 -0.278802 1 C px 12 -0.279234 2 N px 2 -0.218582 1 C s Vector 17 Occ=0.000000D+00 E= 1.107904D+00 MO Center= -5.5D-01, 1.5D-01, 6.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.149908 2 N py 13 -1.005724 2 N py 8 -0.451630 1 C py 16 0.291275 2 N px 12 -0.254753 2 N px center of mass -------------- x = -0.09258999 y = 0.04335372 z = -0.39085697 moments of inertia (a.u.) ------------------ 13.860397735323 6.674037329162 11.938016588497 6.674037329162 38.125705839443 -3.118699078900 11.938016588497 -3.118699078900 27.695096783897 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.018817 0.634126 0.634126 -1.249435 1 0 1 0 -0.010050 -0.297607 -0.297607 0.585164 1 0 0 1 -0.677377 3.033655 3.033655 -6.744688 2 2 0 0 -10.123788 -11.614035 -11.614035 13.104282 2 1 1 0 0.339718 1.865253 1.865253 -3.390788 2 1 0 1 0.842686 3.160584 3.160584 -5.478482 2 0 2 0 -8.898230 -4.890469 -4.890469 0.882709 2 0 1 1 -0.210425 -0.770307 -0.770307 1.330190 2 0 0 2 -6.428643 -9.447801 -9.447801 12.466959 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.983448 -0.232228 -0.777518 0.045255 -0.011019 0.056908 2 N -1.021292 0.282623 0.125019 -0.005531 0.001206 -0.024954 3 H -0.001075 0.000174 -2.954716 -0.039723 0.009813 -0.031954 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 8 energy= -92.815300 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 452.2 Time prior to 1st pass: 452.2 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300113 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600480 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7981553226 -1.16D+02 5.36D-03 7.65D-03 452.4 d= 0,ls=0.0,diis 2 -92.7999529002 -1.80D-03 6.76D-04 1.41D-04 452.4 d= 0,ls=0.0,diis 3 -92.7999509682 1.93D-06 5.35D-04 2.86D-04 452.5 d= 0,ls=0.0,diis 4 -92.7999793502 -2.84D-05 1.56D-04 3.58D-05 452.5 d= 0,ls=0.0,diis 5 -92.7999834237 -4.07D-06 2.09D-05 1.78D-07 452.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.7999834493 -2.56D-08 7.24D-06 2.07D-08 452.6 d= 0,ls=0.0,diis 7 -92.7999834530 -3.67D-09 1.91D-06 4.42D-10 452.6 Total DFT energy = -92.799983452972 One electron energy = -170.163848195015 Coulomb energy = 66.773659492891 Exchange-Corr. energy = -12.451920227457 Nuclear repulsion energy = 23.042125476608 Numeric. integr. density = 13.999999493088 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431911D+01 MO Center= -5.5D-01, 1.5D-01, -4.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984661 2 N s Vector 2 Occ=2.000000D+00 E=-1.019709D+01 MO Center= 5.8D-01, -1.4D-01, -3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984843 1 C s Vector 3 Occ=2.000000D+00 E=-9.839164D-01 MO Center= -1.1D-01, 3.4D-02, -2.3D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.534909 2 N s 3 -0.197354 1 C px 10 -0.189870 2 N s 11 0.188299 2 N s 12 0.173766 2 N px 2 0.166207 1 C s Vector 4 Occ=2.000000D+00 E=-5.010246D-01 MO Center= 5.0D-02, -9.2D-03, -6.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483804 2 N s 6 -0.348782 1 C s 5 0.257586 1 C pz 19 -0.233315 3 H s 20 -0.227739 3 H s 14 0.200507 2 N pz 9 0.176582 1 C pz 18 0.164067 2 N pz Vector 5 Occ=2.000000D+00 E=-4.311897D-01 MO Center= -3.6D-01, 9.7D-02, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.528017 2 N s 6 -0.442009 1 C s 12 -0.324889 2 N px 16 -0.248234 2 N px 5 -0.171437 1 C pz 20 0.171098 3 H s 2 -0.156029 1 C s Vector 6 Occ=2.000000D+00 E=-3.754351D-01 MO Center= -1.1D-01, 3.4D-02, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.393910 2 N py 17 0.381392 2 N py 4 0.314311 1 C py 8 0.276057 1 C py Vector 7 Occ=2.000000D+00 E=-3.250415D-01 MO Center= 3.3D-01, -7.7D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.575775 1 C s 3 0.378080 1 C px 12 -0.267246 2 N px 16 -0.257932 2 N px 18 0.249878 2 N pz 14 0.230352 2 N pz 7 0.178896 1 C px Vector 8 Occ=0.000000D+00 E=-9.131726D-02 MO Center= -1.4D-01, 3.8D-02, -7.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.677974 3 H s 18 0.523526 2 N pz 6 -0.421554 1 C s 14 0.399435 2 N pz 19 0.254591 3 H s Vector 9 Occ=0.000000D+00 E= 1.165403D-02 MO Center= 1.8D-01, -4.1D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634947 1 C py 17 -0.552149 2 N py 4 0.414855 1 C py 13 -0.371000 2 N py 7 0.161587 1 C px Vector 10 Occ=0.000000D+00 E= 4.176690D-02 MO Center= 2.7D-01, -6.6D-02, -6.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.937598 3 H s 9 0.859841 1 C pz 5 0.457679 1 C pz 6 -0.432378 1 C s 18 -0.323367 2 N pz 7 0.193421 1 C px 14 -0.173417 2 N pz Vector 11 Occ=0.000000D+00 E= 3.694004D-01 MO Center= 6.4D-01, -1.6D-01, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.265676 1 C s 15 -2.241005 2 N s 7 -1.958751 1 C px 16 -1.090572 2 N px 20 -0.630552 3 H s 8 0.499989 1 C py 9 0.378076 1 C pz 17 0.278399 2 N py 18 0.215635 2 N pz 12 -0.211293 2 N px Vector 12 Occ=0.000000D+00 E= 7.035912D-01 MO Center= 6.3D-01, -1.6D-01, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033377 1 C py 4 1.014673 1 C py 7 -0.262985 1 C px 3 0.258225 1 C px Vector 13 Occ=0.000000D+00 E= 7.397926D-01 MO Center= 6.1D-01, -1.5D-01, -2.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.153664 1 C pz 20 0.971600 3 H s 5 -0.868390 1 C pz 7 0.483135 1 C px 3 -0.477257 1 C px 19 -0.395970 3 H s 16 -0.180147 2 N px Vector 14 Occ=0.000000D+00 E= 7.908321D-01 MO Center= 2.9D-01, -6.9D-02, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.910441 1 C px 6 -0.818882 1 C s 16 0.797007 2 N px 15 0.599457 2 N s 5 -0.594253 1 C pz 9 0.536902 1 C pz 18 -0.359380 2 N pz 19 0.283910 3 H s 4 -0.234064 1 C py 17 -0.204262 2 N py Vector 15 Occ=0.000000D+00 E= 8.401214D-01 MO Center= 2.5D-01, -6.2D-02, -1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.117405 3 H s 20 -1.004141 3 H s 7 0.715694 1 C px 15 0.530319 2 N s 3 -0.429983 1 C px 18 -0.361634 2 N pz 9 0.199811 1 C pz 12 -0.189867 2 N px 8 -0.181342 1 C py 2 -0.164242 1 C s Vector 16 Occ=0.000000D+00 E= 1.084674D+00 MO Center= -4.8D-01, 1.3D-01, -9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.014156 2 N pz 14 0.944415 2 N pz 2 0.535128 1 C s 6 -0.458751 1 C s 16 -0.381315 2 N px 9 0.375369 1 C pz 12 0.256017 2 N px Vector 17 Occ=0.000000D+00 E= 1.101084D+00 MO Center= -5.5D-01, 1.5D-01, -4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.147028 2 N py 13 -1.004205 2 N py 8 -0.452337 1 C py 16 0.291903 2 N px 12 -0.255557 2 N px center of mass -------------- x = -0.05037322 y = 0.02258459 z = -0.43470011 moments of inertia (a.u.) ------------------ 10.628805279903 7.555532006521 7.915601662847 7.555532006521 38.262847321219 -2.049077073629 7.915601662847 -2.049077073629 31.495981787258 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.018189 0.330638 0.330638 -0.679464 1 0 1 0 0.002077 -0.151286 -0.151286 0.304649 1 0 0 1 -0.640418 3.347975 3.347975 -7.336368 2 2 0 0 -10.566119 -12.690619 -12.690619 14.815119 2 1 1 0 0.423827 2.108259 2.108259 -3.792691 2 1 0 1 0.636465 2.148226 2.148226 -3.659986 2 0 2 0 -9.018330 -4.995294 -4.995294 0.972257 2 0 1 1 -0.158647 -0.525230 -0.525230 0.891812 2 0 0 2 -6.225327 -8.728263 -8.728263 11.231198 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.099539 -0.270876 -0.640423 0.031003 -0.007706 0.046212 2 N -1.039313 0.275684 -0.077054 -0.005389 0.001351 -0.005161 3 H -0.001505 0.000115 -2.954453 -0.025615 0.006355 -0.041051 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.799983 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 452.9 Time prior to 1st pass: 452.9 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300113 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600480 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7913940509 -1.16D+02 5.61D-03 7.80D-03 453.2 d= 0,ls=0.0,diis 2 -92.7933128205 -1.92D-03 5.33D-04 1.30D-04 453.3 d= 0,ls=0.0,diis 3 -92.7933348212 -2.20D-05 3.98D-04 7.04D-05 453.3 d= 0,ls=0.0,diis 4 -92.7933359772 -1.16D-06 2.00D-04 6.44D-05 453.3 d= 0,ls=0.0,diis 5 -92.7933431613 -7.18D-06 2.02D-05 1.52D-07 453.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7933431844 -2.30D-08 7.19D-06 2.12D-08 453.4 d= 0,ls=0.0,diis 7 -92.7933431881 -3.67D-09 2.28D-06 6.22D-10 453.5 Total DFT energy = -92.793343188062 One electron energy = -169.842555483234 Coulomb energy = 66.596350593096 Exchange-Corr. energy = -12.441158182757 Nuclear repulsion energy = 22.894019884834 Numeric. integr. density = 13.999999826808 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432276D+01 MO Center= -5.2D-01, 1.4D-01, -1.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984632 2 N s Vector 2 Occ=2.000000D+00 E=-1.020198D+01 MO Center= 6.5D-01, -1.6D-01, -2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984809 1 C s Vector 3 Occ=2.000000D+00 E=-9.890152D-01 MO Center= -7.4D-02, 2.5D-02, -2.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.544301 2 N s 3 -0.197346 1 C px 10 -0.190469 2 N s 11 0.186684 2 N s 12 0.178242 2 N px 2 0.162464 1 C s Vector 4 Occ=2.000000D+00 E=-4.844301D-01 MO Center= 2.5D-02, -2.1D-03, -6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.385482 2 N s 20 -0.263971 3 H s 5 0.256941 1 C pz 14 0.255992 2 N pz 19 -0.234601 3 H s 18 0.227615 2 N pz 6 -0.226379 1 C s 9 0.184036 1 C pz Vector 5 Occ=2.000000D+00 E=-4.470487D-01 MO Center= -3.3D-01, 9.0D-02, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609158 2 N s 6 -0.520842 1 C s 12 -0.305098 2 N px 16 -0.214141 2 N px 2 -0.175720 1 C s Vector 6 Occ=2.000000D+00 E=-3.763652D-01 MO Center= -8.3D-02, 2.7D-02, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396298 2 N py 17 0.389350 2 N py 4 0.309854 1 C py 8 0.270545 1 C py Vector 7 Occ=2.000000D+00 E=-3.203443D-01 MO Center= 4.6D-01, -1.1D-01, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.632906 1 C s 3 0.382798 1 C px 12 -0.299360 2 N px 16 -0.300003 2 N px 18 0.170873 2 N pz 7 0.169974 1 C px Vector 8 Occ=0.000000D+00 E=-7.833823D-02 MO Center= -1.5D-01, 4.0D-02, -9.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.815829 3 H s 18 0.532274 2 N pz 14 0.390756 2 N pz 6 -0.339544 1 C s 19 0.271711 3 H s 15 -0.235913 2 N s Vector 9 Occ=0.000000D+00 E= 6.372689D-03 MO Center= 3.7D-01, -8.9D-02, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.794813 1 C pz 20 0.623620 3 H s 5 0.477956 1 C pz 18 -0.369173 2 N pz 6 -0.263916 1 C s 14 -0.225637 2 N pz Vector 10 Occ=0.000000D+00 E= 8.733088D-03 MO Center= 2.4D-01, -5.6D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629022 1 C py 17 -0.542266 2 N py 4 0.422047 1 C py 13 -0.367589 2 N py 7 0.160093 1 C px Vector 11 Occ=0.000000D+00 E= 3.763544D-01 MO Center= 6.8D-01, -1.7D-01, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.195299 2 N s 6 2.180991 1 C s 7 -1.987041 1 C px 16 -1.130639 2 N px 20 -0.545178 3 H s 8 0.506287 1 C py 17 0.287874 2 N py 12 -0.228657 2 N px Vector 12 Occ=0.000000D+00 E= 7.049734D-01 MO Center= 7.0D-01, -1.7D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033837 1 C py 4 1.013029 1 C py 7 -0.263126 1 C px 3 0.257831 1 C px Vector 13 Occ=0.000000D+00 E= 7.241605D-01 MO Center= 4.0D-01, -9.7D-02, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.137304 3 H s 9 0.943892 1 C pz 5 -0.711419 1 C pz 19 -0.641161 3 H s 3 -0.509904 1 C px 7 0.364330 1 C px 16 -0.342382 2 N px 15 -0.261573 2 N s Vector 14 Occ=0.000000D+00 E= 7.611401D-01 MO Center= 4.7D-01, -1.1D-01, -4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.827353 1 C pz 5 0.760407 1 C pz 3 -0.682777 1 C px 16 -0.630021 2 N px 6 0.551021 1 C s 15 -0.503869 2 N s 19 -0.417298 3 H s 18 0.284865 2 N pz 4 0.177266 1 C py 20 0.170566 3 H s Vector 15 Occ=0.000000D+00 E= 8.432723D-01 MO Center= 4.3D-01, -1.1D-01, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.901527 3 H s 20 -0.868673 3 H s 3 -0.728382 1 C px 7 0.667612 1 C px 6 0.325101 1 C s 18 -0.313798 2 N pz 15 0.295052 2 N s 12 -0.238606 2 N px 9 0.220511 1 C pz 14 0.210377 2 N pz Vector 16 Occ=0.000000D+00 E= 1.083546D+00 MO Center= -2.9D-01, 7.9D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.935197 2 N pz 14 -0.865674 2 N pz 2 -0.820938 1 C s 6 0.680270 1 C s 9 -0.344968 1 C pz 16 0.319234 2 N px 20 -0.186068 3 H s 12 -0.181930 2 N px 19 0.175921 3 H s Vector 17 Occ=0.000000D+00 E= 1.096286D+00 MO Center= -5.3D-01, 1.4D-01, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.143967 2 N py 13 -1.003700 2 N py 8 -0.452104 1 C py 16 0.291149 2 N px 12 -0.255450 2 N px center of mass -------------- x = 0.02896362 y = 0.00391372 z = -0.46790823 moments of inertia (a.u.) ------------------ 8.874758487996 8.076469360680 3.218028970855 8.076469360680 38.490264864001 -0.850322803753 3.218028970855 -0.850322803753 33.734447947013 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.037063 -0.214325 -0.214325 0.391586 1 0 1 0 0.006507 -0.023080 -0.023080 0.052666 1 0 0 1 -0.636429 3.574015 3.574015 -7.784460 2 2 0 0 -10.895235 -13.371273 -13.371273 15.847312 2 1 1 0 0.489385 2.262843 2.262843 -4.036302 2 1 0 1 0.327647 1.058419 1.058419 -1.789192 2 0 2 0 -9.101179 -5.065507 -5.065507 1.029835 2 0 1 1 -0.078473 -0.239187 -0.239187 0.399900 2 0 0 2 -6.043830 -8.368908 -8.368908 10.693985 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.222402 -0.299960 -0.495728 0.015853 -0.003910 0.027229 2 N -0.991515 0.264570 -0.265123 -0.009554 0.002525 0.020279 3 H -0.002222 0.000435 -2.954230 -0.006299 0.001385 -0.047508 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 10 energy= -92.793343 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 453.7 Time prior to 1st pass: 453.7 #quartets = 3.038D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300113 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600480 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7947471972 -1.16D+02 5.65D-03 7.66D-03 454.2 d= 0,ls=0.0,diis 2 -92.7966711611 -1.92D-03 4.81D-04 1.26D-04 454.2 d= 0,ls=0.0,diis 3 -92.7967001831 -2.90D-05 1.76D-04 5.75D-06 454.3 d= 0,ls=0.0,diis 4 -92.7967001589 2.42D-08 9.14D-05 1.00D-05 454.4 d= 0,ls=0.0,diis 5 -92.7967011730 -1.01D-06 2.79D-05 6.72D-07 454.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.7967012555 -8.26D-08 6.69D-06 1.97D-08 454.5 d= 0,ls=0.0,diis 7 -92.7967012587 -3.21D-09 2.38D-06 6.92D-10 454.5 Total DFT energy = -92.796701258730 One electron energy = -169.722422727064 Coulomb energy = 66.534843185414 Exchange-Corr. energy = -12.441575670270 Nuclear repulsion energy = 22.832453953189 Numeric. integr. density = 13.999998947902 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432098D+01 MO Center= -4.9D-01, 1.3D-01, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984647 2 N s Vector 2 Occ=2.000000D+00 E=-1.020599D+01 MO Center= 7.0D-01, -1.7D-01, -1.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984761 1 C s Vector 3 Occ=2.000000D+00 E=-9.902702D-01 MO Center= -3.3D-02, 1.4D-02, -3.1D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.554552 2 N s 3 -0.192494 1 C px 10 -0.191458 2 N s 11 0.185207 2 N s 12 0.178970 2 N px 2 0.159174 1 C s Vector 4 Occ=2.000000D+00 E=-4.828550D-01 MO Center= -9.0D-02, 2.8D-02, -6.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.312120 2 N pz 20 -0.300159 3 H s 18 0.284432 2 N pz 19 -0.232608 3 H s 5 0.218668 1 C pz 6 0.159728 1 C s Vector 5 Occ=2.000000D+00 E=-4.511067D-01 MO Center= -1.9D-01, 5.4D-02, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.707841 2 N s 6 -0.547613 1 C s 12 -0.253952 2 N px 16 -0.175811 2 N px 2 -0.168061 1 C s 10 -0.157640 2 N s Vector 6 Occ=2.000000D+00 E=-3.754316D-01 MO Center= -4.5D-02, 1.8D-02, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396162 2 N py 17 0.394589 2 N py 4 0.308045 1 C py 8 0.267720 1 C py Vector 7 Occ=2.000000D+00 E=-3.172743D-01 MO Center= 5.4D-01, -1.3D-01, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.657426 1 C s 3 0.380018 1 C px 16 -0.319958 2 N px 12 -0.313981 2 N px 7 0.165931 1 C px Vector 8 Occ=0.000000D+00 E=-6.034616D-02 MO Center= -1.1D-03, 1.9D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.982879 3 H s 18 0.405411 2 N pz 15 -0.360769 2 N s 9 0.298803 1 C pz 19 0.290559 3 H s 14 0.279813 2 N pz 6 -0.278232 1 C s 5 0.215254 1 C pz Vector 9 Occ=0.000000D+00 E=-1.271987D-02 MO Center= 3.3D-01, -7.6D-02, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.686757 1 C pz 18 -0.536749 2 N pz 5 0.438292 1 C pz 14 -0.348921 2 N pz Vector 10 Occ=0.000000D+00 E= 7.044470D-03 MO Center= 2.9D-01, -6.8D-02, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623887 1 C py 17 -0.537611 2 N py 4 0.426882 1 C py 13 -0.364654 2 N py 7 0.158856 1 C px Vector 11 Occ=0.000000D+00 E= 3.795433D-01 MO Center= 7.0D-01, -1.7D-01, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.151839 2 N s 6 2.090259 1 C s 7 -1.960827 1 C px 16 -1.134913 2 N px 8 0.498665 1 C py 20 -0.421830 3 H s 17 0.288168 2 N py 12 -0.231656 2 N px 18 -0.166587 2 N pz Vector 12 Occ=0.000000D+00 E= 7.063173D-01 MO Center= 7.5D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.034989 1 C py 4 1.011553 1 C py 7 -0.263552 1 C px 3 0.257592 1 C px Vector 13 Occ=0.000000D+00 E= 7.082978D-01 MO Center= 2.7D-01, -6.6D-02, -8.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.183360 3 H s 19 -0.768626 3 H s 9 0.648982 1 C pz 3 -0.618289 1 C px 5 -0.477954 1 C pz 7 0.436015 1 C px 16 -0.431959 2 N px 15 -0.289596 2 N s 4 0.155145 1 C py Vector 14 Occ=0.000000D+00 E= 7.425170D-01 MO Center= 6.8D-01, -1.7D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.047724 1 C pz 5 -0.909997 1 C pz 3 0.521466 1 C px 16 0.385525 2 N px 6 -0.337116 1 C s 15 0.277250 2 N s 19 0.232766 3 H s 18 -0.163072 2 N pz Vector 15 Occ=0.000000D+00 E= 8.563547D-01 MO Center= 4.1D-01, -1.0D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.855350 3 H s 19 -0.829630 3 H s 3 0.771426 1 C px 7 -0.545704 1 C px 6 -0.425583 1 C s 18 0.353169 2 N pz 12 0.292345 2 N px 14 -0.244140 2 N pz 5 0.225326 1 C pz 9 -0.214117 1 C pz Vector 16 Occ=0.000000D+00 E= 1.084024D+00 MO Center= -2.2D-02, 1.2D-02, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.059592 1 C s 6 -0.925880 1 C s 18 -0.839964 2 N pz 14 0.760496 2 N pz 9 0.305327 1 C pz 20 0.205452 3 H s 19 -0.199098 3 H s 16 -0.185219 2 N px Vector 17 Occ=0.000000D+00 E= 1.094182D+00 MO Center= -4.9D-01, 1.3D-01, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140439 2 N py 13 -1.004274 2 N py 8 -0.450167 1 C py 16 0.290380 2 N px 12 -0.255710 2 N px center of mass -------------- x = 0.10999882 y = -0.01601299 z = -0.49415430 moments of inertia (a.u.) ------------------ 8.507238354319 8.221017078962 -1.917389886709 8.221017078962 38.739475961266 0.456968792190 -1.917389886709 0.456968792190 34.414357561701 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.022615 -0.754094 -0.754094 1.485572 1 0 1 0 0.002545 0.109408 0.109408 -0.216271 1 0 0 1 -0.658879 3.739810 3.739810 -8.138500 2 2 0 0 -11.047929 -13.685851 -13.685851 16.323773 2 1 1 0 0.521761 2.327857 2.327857 -4.133952 2 1 0 1 -0.056975 -0.142561 -0.142561 0.228148 2 0 2 0 -9.129139 -5.089020 -5.089020 1.048901 2 0 1 1 0.020098 0.071318 0.071318 -0.122538 2 0 0 2 -5.900594 -8.367505 -8.367505 10.834416 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.318513 -0.322973 -0.338191 0.007574 -0.001891 0.007785 2 N -0.917520 0.245832 -0.450772 -0.019809 0.005257 0.043789 3 H -0.002863 0.000745 -2.953948 0.012235 -0.003367 -0.051574 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.05 | ---------------------------------------- | WALL | 0.01 | 0.07 | ---------------------------------------- string: finished bead 11 energy= -92.796701 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 454.7 Time prior to 1st pass: 454.7 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300112 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600470 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8064021358 -1.16D+02 5.51D-03 7.26D-03 455.4 d= 0,ls=0.0,diis 2 -92.8082199771 -1.82D-03 6.08D-04 1.44D-04 455.4 d= 0,ls=0.0,diis 3 -92.8082352843 -1.53D-05 4.43D-04 1.44D-04 455.5 d= 0,ls=0.0,diis 4 -92.8082459796 -1.07D-05 1.86D-04 4.58D-05 455.5 d= 0,ls=0.0,diis 5 -92.8082511730 -5.19D-06 2.36D-05 2.35D-07 455.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8082512105 -3.75D-08 6.87D-06 2.00D-08 455.6 d= 0,ls=0.0,diis 7 -92.8082512139 -3.47D-09 2.11D-06 5.36D-10 455.7 Total DFT energy = -92.808251213942 One electron energy = -169.803031251801 Coulomb energy = 66.586664411766 Exchange-Corr. energy = -12.451516522453 Nuclear repulsion energy = 22.859632148546 Numeric. integr. density = 13.999998918635 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431520D+01 MO Center= -4.3D-01, 1.2D-01, -3.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984700 2 N s Vector 2 Occ=2.000000D+00 E=-1.020798D+01 MO Center= 7.3D-01, -1.8D-01, -9.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984710 1 C s Vector 3 Occ=2.000000D+00 E=-9.875417D-01 MO Center= 1.2D-02, 5.3D-03, -3.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566734 2 N s 10 -0.193191 2 N s 11 0.184453 2 N s 3 -0.183184 1 C px 12 0.175625 2 N px 2 0.156237 1 C s 16 0.152046 2 N px Vector 4 Occ=2.000000D+00 E=-5.046846D-01 MO Center= -1.4D-01, 4.3D-02, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.318775 1 C s 14 0.313900 2 N pz 18 0.270465 2 N pz 20 -0.267443 3 H s 15 -0.247084 2 N s 19 -0.218878 3 H s 12 0.162024 2 N px Vector 5 Occ=2.000000D+00 E=-4.360532D-01 MO Center= -7.6D-02, 2.8D-02, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.635699 2 N s 6 -0.462134 1 C s 12 -0.227581 2 N px 16 -0.177992 2 N px Vector 6 Occ=2.000000D+00 E=-3.730104D-01 MO Center= -2.0D-03, 9.6D-03, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.399130 2 N py 13 0.395199 2 N py 4 0.306747 1 C py 8 0.264973 1 C py Vector 7 Occ=2.000000D+00 E=-3.152532D-01 MO Center= 6.0D-01, -1.4D-01, -4.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.668786 1 C s 3 0.365061 1 C px 16 -0.324127 2 N px 12 -0.313657 2 N px 7 0.157985 1 C px Vector 8 Occ=0.000000D+00 E=-5.940803D-02 MO Center= 3.5D-01, -8.4D-02, -8.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.820759 3 H s 9 0.552241 1 C pz 5 0.406031 1 C pz 15 -0.371430 2 N s 19 0.255314 3 H s 6 -0.192331 1 C s Vector 9 Occ=0.000000D+00 E= 5.206562D-03 MO Center= 8.6D-02, -1.5D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683053 2 N pz 20 0.625884 3 H s 9 -0.442604 1 C pz 14 0.422890 2 N pz 15 -0.359720 2 N s 5 -0.258819 1 C pz 16 -0.169003 2 N px Vector 10 Occ=0.000000D+00 E= 6.712545D-03 MO Center= 3.4D-01, -7.7D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.621251 1 C py 17 -0.536190 2 N py 4 0.429908 1 C py 13 -0.360742 2 N py 7 0.159079 1 C px Vector 11 Occ=0.000000D+00 E= 3.807240D-01 MO Center= 7.1D-01, -1.7D-01, -4.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.106938 2 N s 6 2.015179 1 C s 7 -1.892097 1 C px 16 -1.101810 2 N px 8 0.481985 1 C py 9 -0.368872 1 C pz 18 -0.357416 2 N pz 20 -0.320625 3 H s 17 0.279701 2 N py 12 -0.219550 2 N px Vector 12 Occ=0.000000D+00 E= 7.042250D-01 MO Center= 3.1D-01, -7.3D-02, -8.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.100400 3 H s 19 -0.762639 3 H s 3 -0.678811 1 C px 7 0.556180 1 C px 9 0.541572 1 C pz 16 -0.407429 2 N px 5 -0.399113 1 C pz 15 -0.197673 2 N s 4 0.171088 1 C py Vector 13 Occ=0.000000D+00 E= 7.085279D-01 MO Center= 7.8D-01, -1.9D-01, -8.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.035921 1 C py 4 1.010300 1 C py 7 -0.265255 1 C px 3 0.258693 1 C px Vector 14 Occ=0.000000D+00 E= 7.339653D-01 MO Center= 7.6D-01, -1.8D-01, -2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.079316 1 C pz 5 -0.936862 1 C pz 3 0.479111 1 C px 7 -0.237198 1 C px 16 0.236127 2 N px 6 -0.212139 1 C s 20 0.163620 3 H s Vector 15 Occ=0.000000D+00 E= 8.731750D-01 MO Center= 3.3D-01, -8.0D-02, -7.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.908982 3 H s 19 0.839243 3 H s 3 -0.734034 1 C px 6 0.470423 1 C s 7 0.407067 1 C px 18 -0.390479 2 N pz 12 -0.350043 2 N px 5 -0.273544 1 C pz 14 0.257963 2 N pz 4 0.186097 1 C py Vector 16 Occ=0.000000D+00 E= 1.084055D+00 MO Center= 2.3D-01, -4.9D-02, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.231270 1 C s 6 -1.133060 1 C s 18 -0.727463 2 N pz 14 0.636886 2 N pz 9 0.270338 1 C pz 19 -0.215441 3 H s 20 0.206859 3 H s 15 0.177453 2 N s Vector 17 Occ=0.000000D+00 E= 1.093710D+00 MO Center= -4.3D-01, 1.2D-01, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.136477 2 N py 13 -1.005400 2 N py 8 -0.446979 1 C py 16 0.291006 2 N px 12 -0.257442 2 N px center of mass -------------- x = 0.19467521 y = -0.03297786 z = -0.51066023 moments of inertia (a.u.) ------------------ 9.629159139657 7.993159578395 -6.997124588906 7.993159578395 38.995791468649 1.739986535612 -6.997124588906 1.739986535612 33.436457136727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.001307 -1.313814 -1.313814 2.628936 1 0 1 0 -0.005127 0.220052 0.220052 -0.445231 1 0 0 1 -0.702847 3.829201 3.829201 -8.361248 2 2 0 0 -10.997953 -13.604774 -13.604774 16.211594 2 1 1 0 0.515865 2.299435 2.299435 -4.083005 2 1 0 1 -0.450370 -1.304968 -1.304968 2.159566 2 0 2 0 -9.102837 -5.067452 -5.067452 1.032067 2 0 1 1 0.122512 0.383156 0.383156 -0.643800 2 0 0 2 -5.816631 -8.732181 -8.732181 11.647731 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.388655 -0.336396 -0.170396 0.009210 -0.002401 -0.006315 2 N -0.814284 0.224593 -0.626390 -0.035137 0.009395 0.058384 3 H -0.003004 0.000997 -2.954145 0.025927 -0.006994 -0.052069 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.808251 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 455.9 Time prior to 1st pass: 455.9 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300112 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600470 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8228843163 -1.16D+02 5.18D-03 6.55D-03 456.1 d= 0,ls=0.0,diis 2 -92.8244919486 -1.61D-03 8.02D-04 1.79D-04 456.2 d= 0,ls=0.0,diis 3 -92.8244780080 1.39D-05 6.05D-04 4.32D-04 456.2 d= 0,ls=0.0,diis 4 -92.8245217504 -4.37D-05 1.69D-04 2.70D-05 456.3 d= 0,ls=0.0,diis 5 -92.8245250089 -3.26D-06 2.66D-05 3.51D-07 456.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8245250643 -5.54D-08 6.97D-06 1.87D-08 456.4 d= 0,ls=0.0,diis 7 -92.8245250678 -3.49D-09 1.66D-06 3.15D-10 456.4 Total DFT energy = -92.824525067764 One electron energy = -170.023622400052 Coulomb energy = 66.715509758678 Exchange-Corr. energy = -12.468057159485 Nuclear repulsion energy = 22.951644733095 Numeric. integr. density = 14.000000333754 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430819D+01 MO Center= -3.6D-01, 1.1D-01, -4.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984753 2 N s Vector 2 Occ=2.000000D+00 E=-1.020703D+01 MO Center= 7.6D-01, -1.8D-01, 5.3D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984662 1 C s Vector 3 Occ=2.000000D+00 E=-9.814342D-01 MO Center= 5.8D-02, -1.6D-03, -3.8D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580659 2 N s 10 -0.195923 2 N s 11 0.185286 2 N s 3 -0.170006 1 C px 12 0.167957 2 N px 2 0.153541 1 C s 16 0.150042 2 N px Vector 4 Occ=2.000000D+00 E=-5.340294D-01 MO Center= -1.3D-01, 4.3D-02, -6.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.337219 1 C s 14 0.327182 2 N pz 15 -0.275581 2 N s 18 0.262921 2 N pz 20 -0.237100 3 H s 19 -0.227134 3 H s Vector 5 Occ=2.000000D+00 E=-4.191290D-01 MO Center= -2.2D-02, 2.0D-02, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.574338 2 N s 6 -0.414179 1 C s 12 -0.241988 2 N px 16 -0.211817 2 N px 14 0.171259 2 N pz 18 0.160984 2 N pz 5 0.152274 1 C pz Vector 6 Occ=2.000000D+00 E=-3.699216D-01 MO Center= 4.1D-02, 4.4D-03, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.405128 2 N py 13 0.395471 2 N py 4 0.303409 1 C py 8 0.259391 1 C py Vector 7 Occ=2.000000D+00 E=-3.135112D-01 MO Center= 6.5D-01, -1.5D-01, 5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.685727 1 C s 3 0.334180 1 C px 16 -0.319182 2 N px 12 -0.301701 2 N px 5 0.200679 1 C pz Vector 8 Occ=0.000000D+00 E=-6.432144D-02 MO Center= 4.5D-01, -1.0D-01, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.635080 3 H s 9 0.567109 1 C pz 5 0.421351 1 C pz 15 -0.372973 2 N s 19 0.226367 3 H s 3 -0.174857 1 C px 7 -0.172635 1 C px Vector 9 Occ=0.000000D+00 E= 7.502787D-03 MO Center= 3.9D-01, -8.4D-02, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622080 1 C py 17 -0.534604 2 N py 4 0.432104 1 C py 13 -0.354503 2 N py 7 0.162091 1 C px Vector 10 Occ=0.000000D+00 E= 4.256792D-02 MO Center= 7.6D-02, -1.3D-02, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.952550 3 H s 18 0.703590 2 N pz 15 -0.582237 2 N s 14 0.396091 2 N pz 9 -0.354464 1 C pz 16 -0.222052 2 N px 5 -0.174288 1 C pz Vector 11 Occ=0.000000D+00 E= 3.832637D-01 MO Center= 7.1D-01, -1.7D-01, 4.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.059356 2 N s 6 1.973274 1 C s 7 -1.802398 1 C px 16 -1.037957 2 N px 9 -0.612771 1 C pz 18 -0.549994 2 N pz 8 0.462682 1 C py 20 -0.288607 3 H s 17 0.264210 2 N py 12 -0.196807 2 N px Vector 12 Occ=0.000000D+00 E= 7.124245D-01 MO Center= 8.0D-01, -1.9D-01, 2.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.035427 1 C py 4 1.008991 1 C py 7 -0.269798 1 C px 3 0.262910 1 C px Vector 13 Occ=0.000000D+00 E= 7.170077D-01 MO Center= 3.8D-01, -8.8D-02, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.935482 3 H s 19 -0.691579 3 H s 3 -0.675419 1 C px 9 0.643301 1 C pz 7 0.566450 1 C px 5 -0.519529 1 C pz 16 -0.373679 2 N px 4 0.170097 1 C py Vector 14 Occ=0.000000D+00 E= 7.304101D-01 MO Center= 7.8D-01, -1.9D-01, 2.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982297 1 C pz 5 -0.872207 1 C pz 3 0.573677 1 C px 7 -0.411368 1 C px 16 0.192154 2 N px 19 0.163551 3 H s 4 -0.159382 1 C py Vector 15 Occ=0.000000D+00 E= 8.895104D-01 MO Center= 2.4D-01, -5.6D-02, -9.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.973650 3 H s 19 0.902155 3 H s 3 -0.650672 1 C px 6 0.458131 1 C s 12 -0.395949 2 N px 18 -0.383380 2 N pz 5 -0.305276 1 C pz 7 0.284131 1 C px 14 0.251342 2 N pz 4 0.166075 1 C py Vector 16 Occ=0.000000D+00 E= 1.086121D+00 MO Center= 4.2D-01, -9.2D-02, -1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.344805 1 C s 6 -1.267191 1 C s 18 -0.617702 2 N pz 14 0.507570 2 N pz 9 0.242081 1 C pz 19 -0.235522 3 H s 15 0.226698 2 N s 20 0.195101 3 H s Vector 17 Occ=0.000000D+00 E= 1.093323D+00 MO Center= -3.6D-01, 1.1D-01, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.132041 2 N py 13 -1.006059 2 N py 8 -0.443325 1 C py 16 0.294964 2 N px 12 -0.262139 2 N px center of mass -------------- x = 0.28054078 y = -0.04501220 z = -0.50936789 moments of inertia (a.u.) ------------------ 12.188001879152 7.432214120028 -11.523119470085 7.432214120028 39.309857669221 2.885741502161 -11.523119470085 2.885741502161 30.929464185274 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.008149 -1.889981 -1.889981 3.788111 1 0 1 0 -0.010847 0.298376 0.298376 -0.607599 1 0 0 1 -0.767845 3.787847 3.787847 -8.343538 2 2 0 0 -10.766551 -13.170794 -13.170794 15.575037 2 1 1 0 0.474460 2.180449 2.180449 -3.886439 2 1 0 1 -0.790013 -2.313036 -2.313036 3.836060 2 0 2 0 -9.033830 -5.006516 -5.006516 0.979203 2 0 1 1 0.215070 0.674945 0.674945 -1.134820 2 0 0 2 -5.809927 -9.392186 -9.392186 12.974445 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.431189 -0.338927 0.010506 0.018340 -0.004910 -0.011566 2 N -0.685066 0.203530 -0.778925 -0.051069 0.013975 0.058861 3 H -0.003567 0.001257 -2.954101 0.032730 -0.009065 -0.047295 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.824525 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 456.6 Time prior to 1st pass: 456.6 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300112 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600470 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8396465927 -1.16D+02 4.69D-03 5.55D-03 457.1 d= 0,ls=0.0,diis 2 -92.8409721958 -1.33D-03 8.81D-04 1.90D-04 457.1 d= 0,ls=0.0,diis 3 -92.8409384158 3.38D-05 6.75D-04 6.01D-04 457.2 d= 0,ls=0.0,diis 4 -92.8410009046 -6.25D-05 1.64D-04 2.18D-05 457.2 d= 0,ls=0.0,diis 5 -92.8410036489 -2.74D-06 2.63D-05 3.77D-07 457.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8410037079 -5.90D-08 6.16D-06 1.36D-08 457.3 d= 0,ls=0.0,diis 7 -92.8410037105 -2.65D-09 1.20D-06 1.62D-10 457.4 Total DFT energy = -92.841003710508 One electron energy = -170.350278583411 Coulomb energy = 66.899584321710 Exchange-Corr. energy = -12.487927009407 Nuclear repulsion energy = 23.097617560601 Numeric. integr. density = 13.999999622227 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430188D+01 MO Center= -2.9D-01, 9.5D-02, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984764 2 N s Vector 2 Occ=2.000000D+00 E=-1.020285D+01 MO Center= 7.5D-01, -1.7D-01, 1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984617 1 C s Vector 3 Occ=2.000000D+00 E=-9.735868D-01 MO Center= 9.4D-02, -6.6D-03, -3.9D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593271 2 N s 10 -0.199430 2 N s 11 0.188305 2 N s 12 0.156450 2 N px 3 -0.154183 1 C px 2 0.151772 1 C s Vector 4 Occ=2.000000D+00 E=-5.652134D-01 MO Center= -1.0D-01, 4.0D-02, -7.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.343281 2 N pz 6 0.317183 1 C s 15 -0.269258 2 N s 18 0.259938 2 N pz 19 -0.239418 3 H s 20 -0.207938 3 H s 2 0.153011 1 C s Vector 5 Occ=2.000000D+00 E=-4.043160D-01 MO Center= 1.2D-02, 1.6D-02, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512207 2 N s 6 -0.372368 1 C s 12 -0.269217 2 N px 16 -0.255748 2 N px 14 0.175621 2 N pz 18 0.167288 2 N pz Vector 6 Occ=2.000000D+00 E=-3.674060D-01 MO Center= 6.8D-02, 2.1D-03, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.412587 2 N py 13 0.397894 2 N py 4 0.298046 1 C py 8 0.250215 1 C py Vector 7 Occ=2.000000D+00 E=-3.117577D-01 MO Center= 6.9D-01, -1.6D-01, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.713393 1 C s 16 -0.305640 2 N px 3 0.288025 1 C px 12 -0.280453 2 N px 5 0.260803 1 C pz 9 0.153566 1 C pz Vector 8 Occ=0.000000D+00 E=-6.259979D-02 MO Center= 4.4D-01, -9.9D-02, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.542857 3 H s 9 0.526245 1 C pz 15 -0.392636 2 N s 5 0.382924 1 C pz 7 -0.250873 1 C px 3 -0.248920 1 C px 19 0.212599 3 H s 16 0.210909 2 N px Vector 9 Occ=0.000000D+00 E= 1.007564D-02 MO Center= 4.2D-01, -8.8D-02, -7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627370 1 C py 17 -0.532762 2 N py 4 0.433945 1 C py 13 -0.346582 2 N py 7 0.166820 1 C px Vector 10 Occ=0.000000D+00 E= 7.689799D-02 MO Center= 1.1D-01, -2.4D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.154639 3 H s 15 -0.765010 2 N s 18 0.700558 2 N pz 14 0.359640 2 N pz 9 -0.346069 1 C pz 16 -0.265294 2 N px 5 -0.150593 1 C pz Vector 11 Occ=0.000000D+00 E= 3.900078D-01 MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.027302 2 N s 6 1.979558 1 C s 7 -1.705277 1 C px 16 -0.950680 2 N px 9 -0.879449 1 C pz 18 -0.742646 2 N pz 8 0.439875 1 C py 20 -0.329737 3 H s 17 0.241335 2 N py 14 -0.216098 2 N pz Vector 12 Occ=0.000000D+00 E= 7.177788D-01 MO Center= 7.9D-01, -1.8D-01, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.033750 1 C py 4 1.007980 1 C py 7 -0.274879 1 C px 3 0.268027 1 C px Vector 13 Occ=0.000000D+00 E= 7.282910D-01 MO Center= 7.7D-01, -1.8D-01, 1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.067672 1 C pz 5 0.974885 1 C pz 3 -0.374664 1 C px 7 0.338034 1 C px 20 -0.284098 3 H s Vector 14 Occ=0.000000D+00 E= 7.477499D-01 MO Center= 4.4D-01, -9.9D-02, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.881953 1 C px 7 -0.640780 1 C px 19 0.603985 3 H s 20 -0.604022 3 H s 16 0.443667 2 N px 5 0.321214 1 C pz 9 -0.312827 1 C pz 18 0.234116 2 N pz 4 -0.229561 1 C py 6 -0.210620 1 C s Vector 15 Occ=0.000000D+00 E= 8.950378D-01 MO Center= 1.5D-01, -3.2D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.019952 3 H s 19 1.006538 3 H s 3 -0.526766 1 C px 12 -0.404824 2 N px 6 0.370852 1 C s 18 -0.313934 2 N pz 5 -0.304072 1 C pz 14 0.231400 2 N pz 7 0.195712 1 C px Vector 16 Occ=0.000000D+00 E= 1.092640D+00 MO Center= -2.9D-01, 9.5D-02, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.129122 2 N py 13 -1.006264 2 N py 8 -0.441820 1 C py 16 0.300235 2 N px 12 -0.267568 2 N px Vector 17 Occ=0.000000D+00 E= 1.095303D+00 MO Center= 5.4D-01, -1.2D-01, 1.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.445940 1 C s 6 -1.314717 1 C s 18 -0.514959 2 N pz 14 0.364401 2 N pz 19 -0.255019 3 H s 15 0.226528 2 N s 9 0.198138 1 C pz 20 0.181533 3 H s center of mass -------------- x = 0.34071085 y = -0.05201001 z = -0.47612002 moments of inertia (a.u.) ------------------ 16.125105048043 6.467004344590 -15.086838261891 6.467004344590 39.659871300187 3.788553309985 -15.086838261891 3.788553309985 26.857103814439 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.002021 -2.301140 -2.301140 4.600259 1 0 1 0 -0.012584 0.344695 0.344695 -0.701973 1 0 0 1 -0.850355 3.522081 3.522081 -7.894517 2 2 0 0 -10.393751 -12.279510 -12.279510 14.165268 2 1 1 0 0.398558 1.935616 1.935616 -3.472674 2 1 0 1 -1.037185 -3.197521 -3.197521 5.357856 2 0 2 0 -8.936555 -4.901812 -4.901812 0.867069 2 0 1 1 0.281948 0.921836 0.921836 -1.561724 2 0 0 2 -5.903343 -10.262968 -10.262968 14.622593 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.414790 -0.326869 0.220372 0.026998 -0.007299 -0.007785 2 N -0.554908 0.179684 -0.894611 -0.059026 0.016390 0.045062 3 H -0.004123 0.001453 -2.954472 0.032028 -0.009091 -0.037277 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.09 | ---------------------------------------- string: finished bead 14 energy= -92.841004 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 457.7 Time prior to 1st pass: 457.7 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300110 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600460 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8535509697 -1.16D+02 4.07D-03 4.36D-03 458.2 d= 0,ls=0.0,diis 2 -92.8545605540 -1.01D-03 7.79D-04 1.48D-04 458.2 d= 0,ls=0.0,diis 3 -92.8545340666 2.65D-05 6.00D-04 4.67D-04 458.2 d= 0,ls=0.0,diis 4 -92.8545822093 -4.81D-05 1.53D-04 1.87D-05 458.3 d= 0,ls=0.0,diis 5 -92.8545845846 -2.38D-06 2.27D-05 2.87D-07 458.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8545846288 -4.42D-08 5.14D-06 9.47D-09 458.4 d= 0,ls=0.0,diis 7 -92.8545846307 -1.86D-09 8.33D-07 8.18D-11 458.5 Total DFT energy = -92.854584630672 One electron energy = -170.773748808424 Coulomb energy = 67.130832146283 Exchange-Corr. energy = -12.507805818425 Nuclear repulsion energy = 23.296137849894 Numeric. integr. density = 13.999999382705 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429727D+01 MO Center= -2.3D-01, 8.2D-02, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984729 2 N s Vector 2 Occ=2.000000D+00 E=-1.019598D+01 MO Center= 7.0D-01, -1.6D-01, 2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.664079D-01 MO Center= 1.2D-01, -9.6D-03, -3.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601469 2 N s 10 -0.202988 2 N s 11 0.192935 2 N s 2 0.151755 1 C s Vector 4 Occ=2.000000D+00 E=-5.933567D-01 MO Center= -8.1D-02, 3.7D-02, -7.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.357545 2 N pz 6 0.284000 1 C s 18 0.260812 2 N pz 15 -0.258602 2 N s 19 -0.249045 3 H s 20 -0.183995 3 H s 2 0.150634 1 C s Vector 5 Occ=2.000000D+00 E=-3.926737D-01 MO Center= 2.5D-02, 1.7D-02, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.443867 2 N s 6 -0.323796 1 C s 12 -0.302366 2 N px 16 -0.302403 2 N px 3 -0.168875 1 C px 14 0.167108 2 N pz 18 0.161390 2 N pz Vector 6 Occ=2.000000D+00 E=-3.666221D-01 MO Center= 8.1D-02, 2.1D-03, -2.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.419659 2 N py 13 0.401722 2 N py 4 0.292235 1 C py 8 0.238586 1 C py Vector 7 Occ=2.000000D+00 E=-3.097752D-01 MO Center= 7.0D-01, -1.5D-01, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.747712 1 C s 5 0.305335 1 C pz 16 -0.279461 2 N px 12 -0.250373 2 N px 3 0.234808 1 C px 9 0.168659 1 C pz Vector 8 Occ=0.000000D+00 E=-5.357164D-02 MO Center= 4.0D-01, -8.3D-02, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.515852 3 H s 9 0.468314 1 C pz 15 -0.415893 2 N s 7 -0.322031 1 C px 5 0.319236 1 C pz 3 -0.311921 1 C px 16 0.267349 2 N px 19 0.204381 3 H s 12 0.181851 2 N px Vector 9 Occ=0.000000D+00 E= 1.521099D-02 MO Center= 4.2D-01, -8.6D-02, 1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.636823 1 C py 17 -0.532503 2 N py 4 0.435062 1 C py 13 -0.338540 2 N py 7 0.172910 1 C px Vector 10 Occ=0.000000D+00 E= 9.960446D-02 MO Center= 1.4D-01, -3.2D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.276284 3 H s 15 -0.889936 2 N s 18 0.682751 2 N pz 9 -0.355698 1 C pz 14 0.327520 2 N pz 16 -0.293577 2 N px 5 -0.154519 1 C pz Vector 11 Occ=0.000000D+00 E= 3.999047D-01 MO Center= 6.9D-01, -1.5D-01, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.030586 1 C s 15 -2.034526 2 N s 7 -1.589878 1 C px 9 -1.167303 1 C pz 18 -0.914285 2 N pz 16 -0.845753 2 N px 8 0.410190 1 C py 20 -0.397798 3 H s 14 -0.233901 2 N pz 17 0.212805 2 N py Vector 12 Occ=0.000000D+00 E= 7.236001D-01 MO Center= 7.4D-01, -1.7D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.030981 1 C py 4 1.006971 1 C py 7 -0.279933 1 C px 3 0.273414 1 C px Vector 13 Occ=0.000000D+00 E= 7.281610D-01 MO Center= 7.3D-01, -1.6D-01, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.929282 1 C pz 5 0.905579 1 C pz 7 0.521354 1 C px 3 -0.515101 1 C px 8 -0.158671 1 C py 4 0.156537 1 C py 18 0.153800 2 N pz Vector 14 Occ=0.000000D+00 E= 7.882264D-01 MO Center= 5.1D-01, -1.1D-01, 3.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.906549 1 C px 5 0.569976 1 C pz 16 0.533822 2 N px 7 -0.522894 1 C px 6 -0.502515 1 C s 18 0.443407 2 N pz 19 0.348245 3 H s 9 -0.338682 1 C pz 4 -0.235652 1 C py 15 0.229451 2 N s Vector 15 Occ=0.000000D+00 E= 8.818220D-01 MO Center= 3.5D-02, -4.8D-03, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.144244 3 H s 20 -1.054067 3 H s 12 -0.365792 2 N px 3 -0.307089 1 C px 2 0.231671 1 C s 14 0.230186 2 N pz 5 -0.181333 1 C pz 9 -0.176465 1 C pz 18 -0.166550 2 N pz 6 0.157563 1 C s Vector 16 Occ=0.000000D+00 E= 1.091935D+00 MO Center= -2.3D-01, 8.2D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.129199 2 N py 13 -1.005873 2 N py 8 -0.445062 1 C py 16 0.306597 2 N px 12 -0.273112 2 N px Vector 17 Occ=0.000000D+00 E= 1.108094D+00 MO Center= 1.6D-01, -1.7D-02, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.255898 1 C s 16 -0.850469 2 N px 6 -0.628059 1 C s 12 0.579273 2 N px 18 -0.391107 2 N pz 17 0.223714 2 N py 9 -0.220178 1 C pz 14 0.197978 2 N pz 13 -0.153636 2 N py center of mass -------------- x = 0.36617956 y = -0.05246571 z = -0.40963997 moments of inertia (a.u.) ------------------ 20.973905546705 5.179623047829 -17.063761636981 5.179623047829 39.879732145901 4.271411741185 -17.063761636981 4.271411741185 21.561272492568 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020580 -2.482242 -2.482242 4.943905 1 0 1 0 -0.011724 0.348223 0.348223 -0.708171 1 0 0 1 -0.940065 3.028328 3.028328 -6.996721 2 2 0 0 -9.959001 -10.943204 -10.943204 11.927408 2 1 1 0 0.304828 1.577002 1.577002 -2.849177 2 1 0 1 -1.149779 -3.830808 -3.830808 6.511837 2 0 2 0 -8.831911 -4.766456 -4.766456 0.701001 2 0 1 1 0.310189 1.078648 1.078648 -1.847107 2 0 0 2 -6.080222 -11.249680 -11.249680 16.419138 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.330045 -0.298368 0.448822 0.027252 -0.007433 -0.001798 2 N -0.433139 0.154393 -0.962126 -0.054028 0.015206 0.029157 3 H -0.004391 0.001288 -2.954774 0.026776 -0.007774 -0.027359 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 15 energy= -92.854585 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 458.7 Time prior to 1st pass: 458.7 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8638072125 -1.16D+02 3.39D-03 3.17D-03 458.8 d= 0,ls=0.0,diis 2 -92.8645166669 -7.09D-04 6.20D-04 9.67D-05 458.9 d= 0,ls=0.0,diis 3 -92.8645025380 1.41D-05 4.76D-04 2.79D-04 458.9 d= 0,ls=0.0,diis 4 -92.8645307821 -2.82D-05 1.32D-04 1.41D-05 458.9 d= 0,ls=0.0,diis 5 -92.8645325582 -1.78D-06 1.78D-05 1.77D-07 459.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8645325851 -2.69D-08 4.12D-06 6.39D-09 459.0 d= 0,ls=0.0,diis 7 -92.8645325863 -1.23D-09 5.68D-07 4.09D-11 459.1 Total DFT energy = -92.864532586326 One electron energy = -171.158310864519 Coulomb energy = 67.338200151952 Exchange-Corr. energy = -12.523209594287 Nuclear repulsion energy = 23.478787720528 Numeric. integr. density = 13.999999206876 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429466D+01 MO Center= -1.8D-01, 6.9D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984677 2 N s Vector 2 Occ=2.000000D+00 E=-1.018898D+01 MO Center= 6.1D-01, -1.3D-01, 3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984557 1 C s Vector 3 Occ=2.000000D+00 E=-9.603289D-01 MO Center= 1.1D-01, -9.5D-03, -3.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605545 2 N s 10 -0.205921 2 N s 11 0.197682 2 N s 2 0.152806 1 C s Vector 4 Occ=2.000000D+00 E=-6.155482D-01 MO Center= -7.2D-02, 3.3D-02, -8.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.369077 2 N pz 18 0.265005 2 N pz 19 -0.254647 3 H s 6 0.252078 1 C s 15 -0.252152 2 N s 20 -0.166439 3 H s Vector 5 Occ=2.000000D+00 E=-3.842409D-01 MO Center= 1.6D-02, 1.8D-02, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.371915 2 N s 16 -0.345466 2 N px 12 -0.336059 2 N px 6 -0.270483 1 C s 3 -0.196377 1 C px 7 -0.163558 1 C px Vector 6 Occ=2.000000D+00 E=-3.668580D-01 MO Center= 6.9D-02, 3.9D-03, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.425590 2 N py 13 0.405756 2 N py 4 0.287312 1 C py 8 0.227638 1 C py Vector 7 Occ=2.000000D+00 E=-3.077481D-01 MO Center= 6.4D-01, -1.4D-01, 5.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.778436 1 C s 5 0.334048 1 C pz 16 -0.242152 2 N px 12 -0.213804 2 N px 15 -0.204503 2 N s 3 0.180303 1 C px 9 0.175537 1 C pz Vector 8 Occ=0.000000D+00 E=-3.989258D-02 MO Center= 3.2D-01, -6.3D-02, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.522899 3 H s 15 -0.434309 2 N s 9 0.402491 1 C pz 7 -0.387138 1 C px 3 -0.359719 1 C px 16 0.316811 2 N px 5 0.242727 1 C pz 12 0.208079 2 N px 19 0.196333 3 H s Vector 9 Occ=0.000000D+00 E= 2.087939D-02 MO Center= 3.8D-01, -7.6D-02, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.646930 1 C py 17 -0.533345 2 N py 4 0.435848 1 C py 13 -0.331839 2 N py 7 0.177826 1 C px Vector 10 Occ=0.000000D+00 E= 1.104944D-01 MO Center= 1.3D-01, -3.2D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.336965 3 H s 15 -0.954626 2 N s 18 0.656062 2 N pz 9 -0.344625 1 C pz 16 -0.313367 2 N px 14 0.300401 2 N pz 7 0.169331 1 C px 5 -0.166830 1 C pz Vector 11 Occ=0.000000D+00 E= 4.079401D-01 MO Center= 6.3D-01, -1.4D-01, 4.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.090441 1 C s 15 -2.063550 2 N s 9 -1.458426 1 C pz 7 -1.414834 1 C px 18 -1.059659 2 N pz 16 -0.717933 2 N px 20 -0.449807 3 H s 8 0.363458 1 C py 14 -0.236406 2 N pz 17 0.178855 2 N py Vector 12 Occ=0.000000D+00 E= 7.266825D-01 MO Center= 6.3D-01, -1.4D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.859598 1 C pz 9 -0.783242 1 C pz 7 0.624235 1 C px 3 -0.571759 1 C px 18 0.196750 2 N pz 19 -0.190545 3 H s 8 -0.185242 1 C py 4 0.172151 1 C py Vector 13 Occ=0.000000D+00 E= 7.288013D-01 MO Center= 6.4D-01, -1.4D-01, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.028362 1 C py 4 1.006473 1 C py 7 -0.282666 1 C px 3 0.276649 1 C px Vector 14 Occ=0.000000D+00 E= 8.028840D-01 MO Center= 5.1D-01, -1.1D-01, -1.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.882576 1 C px 5 0.620308 1 C pz 6 -0.617692 1 C s 16 0.521955 2 N px 18 0.518362 2 N pz 7 -0.498077 1 C px 20 0.494652 3 H s 19 -0.379475 3 H s 15 0.303443 2 N s 4 -0.231776 1 C py Vector 15 Occ=0.000000D+00 E= 8.809649D-01 MO Center= 3.1D-02, 1.6D-03, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.110633 3 H s 20 -0.856272 3 H s 6 -0.449066 1 C s 2 0.351432 1 C s 9 -0.344222 1 C pz 12 -0.298508 2 N px 5 0.296177 1 C pz 14 0.283502 2 N pz 16 0.266252 2 N px 18 0.221856 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091166D+00 MO Center= -1.8D-01, 6.9D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.131252 2 N py 13 -1.005640 2 N py 8 -0.450673 1 C py 16 0.310952 2 N px 12 -0.276424 2 N px Vector 17 Occ=0.000000D+00 E= 1.102442D+00 MO Center= -1.9D-01, 7.3D-02, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.136247 2 N px 12 -0.881059 2 N px 2 -0.734943 1 C s 9 0.439812 1 C pz 17 -0.308805 2 N py 13 0.240560 2 N py 15 0.229412 2 N s 18 0.201754 2 N pz 5 -0.159762 1 C pz 19 -0.155016 3 H s center of mass -------------- x = 0.33204010 y = -0.04547311 z = -0.32700599 moments of inertia (a.u.) ------------------ 26.335680360281 3.744445575754 -17.202343962009 3.744445575754 40.095388171496 4.285675791000 -17.202343962009 4.285675791000 15.668678226855 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024832 -2.253756 -2.253756 4.482679 1 0 1 0 -0.010981 0.301387 0.301387 -0.613755 1 0 0 1 -1.020437 2.430161 2.430161 -5.880758 2 2 0 0 -9.526409 -9.186157 -9.186157 8.845904 2 1 1 0 0.209211 1.142642 1.142642 -2.076073 2 1 0 1 -1.134814 -4.137781 -4.137781 7.140747 2 0 2 0 -8.741436 -4.623290 -4.623290 0.505144 2 0 1 1 0.300713 1.122118 1.122118 -1.943523 2 0 0 2 -6.319612 -12.392323 -12.392323 18.465034 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.154402 -0.253997 0.677377 0.022838 -0.006228 0.002837 2 N -0.348470 0.129866 -0.998577 -0.043923 0.012391 0.018203 3 H -0.004447 0.001166 -2.954980 0.021085 -0.006163 -0.021040 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 16 energy= -92.864533 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 459.3 Time prior to 1st pass: 459.3 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8713870451 -1.16D+02 2.64D-03 2.01D-03 459.9 d= 0,ls=0.0,diis 2 -92.8718228214 -4.36D-04 4.81D-04 5.80D-05 459.9 d= 0,ls=0.0,diis 3 -92.8718150873 7.73D-06 3.65D-04 1.60D-04 460.0 d= 0,ls=0.0,diis 4 -92.8718312263 -1.61D-05 1.03D-04 8.39D-06 460.0 d= 0,ls=0.0,diis 5 -92.8718322793 -1.05D-06 1.27D-05 9.06D-08 460.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8718322928 -1.35D-08 3.07D-06 3.76D-09 460.1 d= 0,ls=0.0,diis 7 -92.8718322935 -7.02D-10 3.73D-07 1.86D-11 460.1 Total DFT energy = -92.871832293535 One electron energy = -171.465021995640 Coulomb energy = 67.502463299809 Exchange-Corr. energy = -12.534359870818 Nuclear repulsion energy = 23.625086273114 Numeric. integr. density = 13.999999725723 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429338D+01 MO Center= -1.5D-01, 5.6D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984630 2 N s Vector 2 Occ=2.000000D+00 E=-1.018304D+01 MO Center= 4.9D-01, -1.1D-01, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984560 1 C s Vector 3 Occ=2.000000D+00 E=-9.551926D-01 MO Center= 9.3D-02, -7.0D-03, -3.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607680 2 N s 10 -0.208220 2 N s 11 0.201832 2 N s 5 -0.163147 1 C pz 2 0.154033 1 C s Vector 4 Occ=2.000000D+00 E=-6.328612D-01 MO Center= -6.4D-02, 2.9D-02, -8.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.377375 2 N pz 18 0.271077 2 N pz 19 -0.257618 3 H s 15 -0.248347 2 N s 6 0.224247 1 C s 20 -0.153042 3 H s Vector 5 Occ=2.000000D+00 E=-3.779852D-01 MO Center= 3.0D-03, 1.9D-02, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.381179 2 N px 12 0.365630 2 N px 15 -0.296143 2 N s 3 0.223226 1 C px 6 0.214608 1 C s 7 0.179237 1 C px Vector 6 Occ=2.000000D+00 E=-3.673940D-01 MO Center= 5.0D-02, 6.3D-03, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.430214 2 N py 13 0.409144 2 N py 4 0.283171 1 C py 8 0.218244 1 C py Vector 7 Occ=2.000000D+00 E=-3.058948D-01 MO Center= 5.4D-01, -1.2D-01, 6.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.803048 1 C s 5 0.349138 1 C pz 15 -0.255886 2 N s 16 -0.196498 2 N px 9 0.177666 1 C pz 12 -0.172090 2 N px 1 -0.153854 1 C s Vector 8 Occ=0.000000D+00 E=-2.301271D-02 MO Center= 2.3D-01, -4.4D-02, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.540605 3 H s 7 -0.447071 1 C px 15 -0.444027 2 N s 3 -0.390327 1 C px 16 0.362039 2 N px 9 0.331739 1 C pz 12 0.230379 2 N px 19 0.184694 3 H s 5 0.162835 1 C pz Vector 9 Occ=0.000000D+00 E= 2.591366D-02 MO Center= 3.2D-01, -6.1D-02, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655434 1 C py 17 -0.534061 2 N py 4 0.436252 1 C py 13 -0.326282 2 N py 7 0.182719 1 C px Vector 10 Occ=0.000000D+00 E= 1.125394D-01 MO Center= 1.1D-01, -2.7D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.361927 3 H s 15 -0.980784 2 N s 18 0.629412 2 N pz 16 -0.319767 2 N px 9 -0.299221 1 C pz 14 0.275847 2 N pz 7 0.241816 1 C px 5 -0.177861 1 C pz 12 -0.157340 2 N px Vector 11 Occ=0.000000D+00 E= 4.127989D-01 MO Center= 5.2D-01, -1.1D-01, 5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.145580 1 C s 15 -2.098888 2 N s 9 -1.720663 1 C pz 7 -1.173823 1 C px 18 -1.179011 2 N pz 16 -0.573198 2 N px 20 -0.483247 3 H s 8 0.301276 1 C py 14 -0.229205 2 N pz Vector 12 Occ=0.000000D+00 E= 7.205698D-01 MO Center= 4.8D-01, -1.1D-01, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.856099 1 C pz 9 -0.603489 1 C pz 7 0.597722 1 C px 3 -0.504499 1 C px 19 -0.423959 3 H s 20 0.341341 3 H s 18 0.296483 2 N pz 6 -0.176278 1 C s 8 -0.175731 1 C py 2 -0.163564 1 C s Vector 13 Occ=0.000000D+00 E= 7.331464D-01 MO Center= 5.2D-01, -1.1D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.025538 1 C py 4 1.005725 1 C py 7 -0.285892 1 C px 3 0.280369 1 C px Vector 14 Occ=0.000000D+00 E= 7.729287D-01 MO Center= 3.7D-01, -8.2D-02, -2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.840580 1 C px 20 0.717751 3 H s 19 -0.640886 3 H s 7 -0.637689 1 C px 6 -0.420525 1 C s 18 0.391996 2 N pz 5 0.371897 1 C pz 16 0.367892 2 N px 15 0.247199 2 N s 4 -0.228722 1 C py Vector 15 Occ=0.000000D+00 E= 9.183325D-01 MO Center= 1.9D-01, -3.4D-02, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.915407 1 C s 19 -0.853127 3 H s 5 -0.596058 1 C pz 20 0.517300 3 H s 2 -0.502357 1 C s 18 -0.437699 2 N pz 16 -0.411744 2 N px 3 -0.376170 1 C px 9 0.304296 1 C pz 14 -0.300927 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090349D+00 MO Center= -1.5D-01, 5.6D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133108 2 N py 13 -1.005006 2 N py 8 -0.456171 1 C py 16 0.315879 2 N px 12 -0.280168 2 N px Vector 17 Occ=0.000000D+00 E= 1.097076D+00 MO Center= -1.9D-01, 7.2D-02, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.122140 2 N px 12 -0.927063 2 N px 2 -0.591740 1 C s 9 0.422353 1 C pz 17 -0.310970 2 N py 13 0.257552 2 N py 5 -0.188177 1 C pz 15 0.188435 2 N s 7 -0.184420 1 C px center of mass -------------- x = 0.26725638 y = -0.03375527 z = -0.24761988 moments of inertia (a.u.) ------------------ 31.521809316019 2.391845762770 -15.504241725255 2.391845762770 40.332000365281 3.855865974013 -15.504241725255 3.855865974013 10.027432192274 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.019421 -1.813502 -1.813502 3.607582 1 0 1 0 -0.010979 0.222241 0.222241 -0.455460 1 0 0 1 -1.086611 1.861025 1.861025 -4.808661 2 2 0 0 -9.148586 -7.411262 -7.411262 5.673938 2 1 1 0 0.126395 0.722056 0.722056 -1.317717 2 1 0 1 -0.997044 -3.930824 -3.930824 6.864604 2 0 2 0 -8.669923 -4.494803 -4.494803 0.319682 2 0 1 1 0.260984 1.038795 1.038795 -1.816606 2 0 0 2 -6.558521 -13.586933 -13.586933 20.615345 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.925256 -0.200201 0.878530 0.017350 -0.004749 0.005793 2 N -0.277057 0.106367 -1.017815 -0.033197 0.009431 0.011701 3 H -0.004556 0.001176 -2.955136 0.015847 -0.004682 -0.017493 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.871832 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 460.3 Time prior to 1st pass: 460.3 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8773500632 -1.17D+02 1.84D-03 1.02D-03 460.4 d= 0,ls=0.0,diis 2 -92.8775634253 -2.13D-04 3.16D-04 2.54D-05 460.5 d= 0,ls=0.0,diis 3 -92.8775610782 2.35D-06 2.34D-04 6.15D-05 460.5 d= 0,ls=0.0,diis 4 -92.8775671934 -6.12D-06 7.07D-05 4.03D-06 460.5 d= 0,ls=0.0,diis 5 -92.8775676905 -4.97D-07 7.56D-06 3.14D-08 460.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8775676952 -4.63D-09 1.94D-06 1.73D-09 460.6 d= 0,ls=0.0,diis 7 -92.8775676955 -2.99D-10 2.17D-07 6.68D-12 460.7 Total DFT energy = -92.877567695458 One electron energy = -171.742173266957 Coulomb energy = 67.648768527282 Exchange-Corr. energy = -12.544237349394 Nuclear repulsion energy = 23.760074393611 Numeric. integr. density = 14.000000655948 Total iterative time = 0.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429264D+01 MO Center= -8.8D-02, 4.0D-02, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017814D+01 MO Center= 3.7D-01, -7.7D-02, 5.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984587 1 C s Vector 3 Occ=2.000000D+00 E=-9.511063D-01 MO Center= 8.6D-02, -6.0D-03, -2.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609649 2 N s 10 -0.210170 2 N s 11 0.205370 2 N s 5 -0.177372 1 C pz 2 0.154926 1 C s Vector 4 Occ=2.000000D+00 E=-6.478611D-01 MO Center= -3.8D-02, 2.1D-02, -8.3D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.382766 2 N pz 18 0.277818 2 N pz 19 -0.259539 3 H s 15 -0.244180 2 N s 6 0.199215 1 C s Vector 5 Occ=2.000000D+00 E=-3.731965D-01 MO Center= 1.6D-02, 1.5D-02, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.408847 2 N px 12 0.389178 2 N px 3 0.247534 1 C px 15 -0.207983 2 N s 7 0.190345 1 C px 6 0.150216 1 C s Vector 6 Occ=2.000000D+00 E=-3.681530D-01 MO Center= 5.0D-02, 5.0D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.433530 2 N py 13 0.411541 2 N py 4 0.279308 1 C py 8 0.209858 1 C py Vector 7 Occ=2.000000D+00 E=-3.042806D-01 MO Center= 4.2D-01, -8.7D-02, 8.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.823510 1 C s 5 0.353197 1 C pz 15 -0.299372 2 N s 9 0.176486 1 C pz 1 -0.161295 1 C s Vector 8 Occ=0.000000D+00 E=-1.622708D-03 MO Center= 1.7D-01, -2.8D-02, -7.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.542304 3 H s 7 0.509140 1 C px 15 0.431605 2 N s 16 -0.415499 2 N px 3 0.406072 1 C px 9 -0.257734 1 C pz 12 -0.255265 2 N px 18 -0.167533 2 N pz 19 -0.162191 3 H s Vector 9 Occ=0.000000D+00 E= 3.024825D-02 MO Center= 2.5D-01, -4.6D-02, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.661895 1 C py 17 -0.534072 2 N py 4 0.435996 1 C py 13 -0.321172 2 N py 7 0.189831 1 C px 16 -0.153172 2 N px Vector 10 Occ=0.000000D+00 E= 1.072813D-01 MO Center= 7.8D-02, -1.9D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.378657 3 H s 15 -0.994676 2 N s 18 0.615292 2 N pz 16 -0.291338 2 N px 7 0.284215 1 C px 14 0.253420 2 N pz 9 -0.216376 1 C pz 5 -0.183499 1 C pz 12 -0.151787 2 N px Vector 11 Occ=0.000000D+00 E= 4.152059D-01 MO Center= 4.1D-01, -8.5D-02, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.198899 1 C s 15 -2.136120 2 N s 9 -1.936608 1 C pz 18 -1.275625 2 N pz 7 -0.878388 1 C px 20 -0.509549 3 H s 16 -0.422403 2 N px 8 0.223784 1 C py 14 -0.215821 2 N pz Vector 12 Occ=0.000000D+00 E= 7.001186D-01 MO Center= 3.0D-01, -6.9D-02, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.836506 1 C pz 19 -0.753395 3 H s 20 0.747712 3 H s 18 0.421238 2 N pz 9 -0.374898 1 C pz 7 0.287542 1 C px 2 -0.275314 1 C s 6 -0.271280 1 C s 15 0.214818 2 N s 16 0.197856 2 N px Vector 13 Occ=0.000000D+00 E= 7.367543D-01 MO Center= 3.9D-01, -8.1D-02, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021591 1 C py 4 1.003752 1 C py 7 -0.292990 1 C px 3 0.287874 1 C px Vector 14 Occ=0.000000D+00 E= 7.486482D-01 MO Center= 3.3D-01, -6.8D-02, 3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.957010 1 C px 7 -0.899645 1 C px 20 0.475159 3 H s 19 -0.402221 3 H s 9 0.298355 1 C pz 4 -0.274320 1 C py 8 0.262351 1 C py 6 -0.198884 1 C s 16 0.197830 2 N px 18 0.185563 2 N pz Vector 15 Occ=0.000000D+00 E= 9.574851D-01 MO Center= 2.6D-01, -5.0D-02, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194092 1 C s 2 -0.715573 1 C s 5 -0.708580 1 C pz 19 -0.683101 3 H s 18 -0.493658 2 N pz 16 -0.378592 2 N px 15 -0.349447 2 N s 20 0.322048 3 H s 3 -0.313462 1 C px 14 -0.288376 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089506D+00 MO Center= -8.7D-02, 4.0D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133446 2 N py 13 -1.003106 2 N py 8 -0.460823 1 C py 16 0.325069 2 N px 12 -0.287688 2 N px Vector 17 Occ=0.000000D+00 E= 1.092951D+00 MO Center= -1.5D-01, 6.0D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.114015 2 N px 12 -0.957949 2 N px 2 -0.454413 1 C s 9 0.340404 1 C pz 17 -0.318849 2 N py 7 -0.314487 1 C px 13 0.274449 2 N py 5 -0.178432 1 C pz center of mass -------------- x = 0.22803240 y = -0.02535304 z = -0.18618903 moments of inertia (a.u.) ------------------ 35.832925490033 1.253945908956 -12.327822998058 1.253945908956 40.513885850925 3.019585995136 -12.327822998058 3.019585995136 5.312479361454 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.029302 -1.553457 -1.553457 3.077612 1 0 1 0 -0.008141 0.166903 0.166903 -0.341946 1 0 0 1 -1.138723 1.420204 1.420204 -3.979131 2 2 0 0 -8.859150 -6.029872 -6.029872 3.200595 2 1 1 0 0.063377 0.384206 0.384206 -0.705036 2 1 0 1 -0.759524 -3.178319 -3.178319 5.597113 2 0 2 0 -8.610998 -4.388776 -4.388776 0.166553 2 0 1 1 0.196112 0.821864 0.821864 -1.447617 2 0 0 2 -6.739435 -14.648825 -14.648825 22.558215 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.707892 -0.145280 1.031818 0.011520 -0.003203 0.006925 2 N -0.166437 0.075511 -1.030660 -0.021829 0.006352 0.006310 3 H -0.004684 0.001156 -2.955419 0.010309 -0.003149 -0.013235 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 18 energy= -92.877568 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 460.9 Time prior to 1st pass: 460.9 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816315086 -1.17D+02 1.03D-03 3.32D-04 461.1 d= 0,ls=0.0,diis 2 -92.8816984713 -6.70D-05 1.20D-04 4.68D-06 461.1 d= 0,ls=0.0,diis 3 -92.8816992486 -7.77D-07 7.13D-05 1.72D-06 461.2 d= 0,ls=0.0,diis 4 -92.8816992799 -3.14D-08 3.57D-05 1.81D-06 461.2 d= 0,ls=0.0,diis 5 -92.8816994762 -1.96D-07 2.68D-06 2.92D-09 461.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8816994768 -5.70D-10 2.94D-07 3.42D-11 461.3 d= 0,ls=0.0,diis 7 -92.8816994768 -4.50D-12 1.60D-07 4.41D-12 461.3 Total DFT energy = -92.881699476818 One electron energy = -172.138482107969 Coulomb energy = 67.852822689334 Exchange-Corr. energy = -12.558303517267 Nuclear repulsion energy = 23.962263459084 Numeric. integr. density = 14.000001161970 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429157D+01 MO Center= 1.6D-02, 1.2D-02, -5.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017329D+01 MO Center= 2.9D-01, -5.6D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.502924D-01 MO Center= 1.1D-01, -1.4D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611941 2 N s 10 -0.211847 2 N s 11 0.208047 2 N s 5 -0.187616 1 C pz 2 0.155644 1 C s Vector 4 Occ=2.000000D+00 E=-6.611403D-01 MO Center= 2.0D-02, 5.3D-03, -8.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386549 2 N pz 18 0.283014 2 N pz 19 -0.261680 3 H s 15 -0.239758 2 N s 6 0.177419 1 C s Vector 5 Occ=2.000000D+00 E=-3.711720D-01 MO Center= 7.9D-02, -2.7D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.424829 2 N px 12 0.403408 2 N px 3 0.265129 1 C px 7 0.195290 1 C px Vector 6 Occ=2.000000D+00 E=-3.701774D-01 MO Center= 9.6D-02, -8.2D-03, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.432763 2 N py 13 0.410848 2 N py 4 0.274900 1 C py 8 0.201080 1 C py Vector 7 Occ=2.000000D+00 E=-3.022458D-01 MO Center= 3.3D-01, -6.5D-02, 8.8D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840415 1 C s 5 0.351546 1 C pz 15 -0.332045 2 N s 9 0.173629 1 C pz 1 -0.166916 1 C s Vector 8 Occ=0.000000D+00 E= 2.550150D-02 MO Center= 1.7D-01, -2.7D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.596194 1 C px 16 -0.494817 2 N px 20 -0.419880 3 H s 3 0.416795 1 C px 15 0.319176 2 N s 12 -0.291527 2 N px 8 -0.191494 1 C py 9 -0.173670 1 C pz 17 0.154417 2 N py Vector 9 Occ=0.000000D+00 E= 3.509565D-02 MO Center= 2.2D-01, -3.9D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664955 1 C py 17 -0.532945 2 N py 4 0.432466 1 C py 13 -0.315186 2 N py 7 0.210340 1 C px 16 -0.168582 2 N px Vector 10 Occ=0.000000D+00 E= 9.566125D-02 MO Center= 3.2D-02, -9.3D-03, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.438129 3 H s 15 -1.033162 2 N s 18 0.634516 2 N pz 14 0.237778 2 N pz 7 0.227568 1 C px 5 -0.179567 1 C pz 16 -0.167442 2 N px 19 0.153552 3 H s Vector 11 Occ=0.000000D+00 E= 4.165966D-01 MO Center= 3.2D-01, -6.2D-02, 7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.262829 1 C s 15 -2.188591 2 N s 9 -2.104935 1 C pz 18 -1.346480 2 N pz 7 -0.531628 1 C px 20 -0.522546 3 H s 16 -0.269368 2 N px 14 -0.198446 2 N pz Vector 12 Occ=0.000000D+00 E= 6.724233D-01 MO Center= 1.7D-01, -4.0D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.925893 3 H s 19 0.875958 3 H s 5 -0.750923 1 C pz 18 -0.454177 2 N pz 2 0.316237 1 C s 6 0.273247 1 C s 9 0.239532 1 C pz 15 -0.233788 2 N s Vector 13 Occ=0.000000D+00 E= 7.393236D-01 MO Center= 3.0D-01, -5.9D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.010962 1 C py 4 0.995435 1 C py 7 -0.319789 1 C px 3 0.314878 1 C px Vector 14 Occ=0.000000D+00 E= 7.411315D-01 MO Center= 2.9D-01, -5.4D-02, 6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.982093 1 C px 7 -0.981888 1 C px 8 0.314409 1 C py 4 -0.312734 1 C py 9 0.228209 1 C pz 20 0.171940 3 H s Vector 15 Occ=0.000000D+00 E= 9.855029D-01 MO Center= 2.9D-01, -5.5D-02, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.396596 1 C s 2 -0.916981 1 C s 5 -0.756443 1 C pz 19 -0.558002 3 H s 18 -0.535879 2 N pz 15 -0.359947 2 N s 14 -0.237768 2 N pz 16 -0.235934 2 N px 9 0.210582 1 C pz 3 -0.194345 1 C px Vector 16 Occ=0.000000D+00 E= 1.089036D+00 MO Center= 1.6D-02, 1.1D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.128098 2 N py 13 -0.994975 2 N py 8 -0.465189 1 C py 16 0.356842 2 N px 12 -0.314732 2 N px Vector 17 Occ=0.000000D+00 E= 1.089828D+00 MO Center= -3.2D-02, 2.8D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.117785 2 N px 12 -0.981102 2 N px 7 -0.422317 1 C px 17 -0.354603 2 N py 13 0.311259 2 N py 2 -0.237266 1 C s 9 0.196059 1 C pz center of mass -------------- x = 0.25906858 y = -0.03569101 z = -0.16038351 moments of inertia (a.u.) ------------------ 38.597592404228 0.440538239658 -8.045026838185 0.440538239658 40.308062288921 1.901116911965 -8.045026838185 1.901116911965 1.925585707328 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.080510 -1.788473 -1.788473 3.496437 1 0 1 0 0.005826 0.243690 0.243690 -0.481554 1 0 0 1 -1.174423 1.228118 1.228118 -3.630660 2 2 0 0 -8.665564 -5.240513 -5.240513 1.815463 2 1 1 0 0.024926 0.185038 0.185038 -0.345150 2 1 0 1 -0.455495 -1.961931 -1.961931 3.468366 2 0 2 0 -8.555900 -4.313441 -4.313441 0.070983 2 0 1 1 0.115108 0.494904 0.494904 -0.874700 2 0 0 2 -6.845963 -15.385105 -15.385105 23.924247 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.549145 -0.106132 1.114241 0.003342 -0.001091 -0.002011 2 N 0.029474 0.022032 -1.051505 -0.007596 0.002525 0.007329 3 H -0.004747 0.001013 -2.955573 0.004254 -0.001435 -0.005318 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 19 energy= -92.881699 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 461.5 Time prior to 1st pass: 461.5 #quartets = 3.071D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827132248 -1.17D+02 2.73D-04 2.45D-05 462.0 d= 0,ls=0.0,diis 2 -92.8827182323 -5.01D-06 4.43D-05 5.37D-07 462.1 d= 0,ls=0.0,diis 3 -92.8827182132 1.91D-08 3.21D-05 1.08D-06 462.1 d= 0,ls=0.0,diis 4 -92.8827183158 -1.03D-07 1.06D-05 9.36D-08 462.2 d= 0,ls=0.0,diis 5 -92.8827183271 -1.13D-08 1.21D-06 8.99D-10 462.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827183272 -1.25D-10 2.89D-07 3.46D-11 462.3 d= 0,ls=0.0,diis 7 -92.8827183272 -5.80D-12 1.84D-08 5.23D-14 462.3 Total DFT energy = -92.882718327246 One electron energy = -172.277669741631 Coulomb energy = 67.923270499468 Exchange-Corr. energy = -12.563901720006 Nuclear repulsion energy = 24.035582634922 Numeric. integr. density = 14.000001656927 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429107D+01 MO Center= 6.6D-02, -9.1D-03, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017213D+01 MO Center= 1.5D-01, -2.0D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.504181D-01 MO Center= 8.7D-02, -1.2D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613089 2 N s 10 -0.212442 2 N s 11 0.208834 2 N s 5 -0.192192 1 C pz 2 0.155543 1 C s Vector 4 Occ=2.000000D+00 E=-6.659835D-01 MO Center= 4.6D-02, -6.3D-03, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389560 2 N pz 18 0.284642 2 N pz 19 -0.262800 3 H s 15 -0.237067 2 N s 6 0.171895 1 C s Vector 5 Occ=2.000000D+00 E=-3.709108D-01 MO Center= 8.9D-02, -1.2D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.333781 2 N py 13 0.316847 2 N py 16 0.308413 2 N px 12 0.292766 2 N px 4 0.211159 1 C py 3 0.195110 1 C px 8 0.153262 1 C py Vector 6 Occ=2.000000D+00 E=-3.709108D-01 MO Center= 8.9D-02, -1.2D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.332810 2 N px 12 0.315925 2 N px 17 -0.308906 2 N py 13 -0.293233 2 N py 3 0.210545 1 C px 4 -0.195422 1 C py 7 0.152816 1 C px Vector 7 Occ=2.000000D+00 E=-3.017305D-01 MO Center= 1.7D-01, -2.3D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844519 1 C s 5 0.353389 1 C pz 15 -0.340008 2 N s 9 0.173691 1 C pz 1 -0.168310 1 C s 18 -0.153819 2 N pz 14 -0.150966 2 N pz Vector 8 Occ=0.000000D+00 E= 3.627202D-02 MO Center= 1.3D-01, -1.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.578688 1 C py 17 -0.462948 2 N py 7 0.393179 1 C px 4 0.375082 1 C py 16 -0.314554 2 N px 13 -0.272512 2 N py 3 0.254846 1 C px 12 -0.185158 2 N px Vector 9 Occ=0.000000D+00 E= 3.627202D-02 MO Center= 1.3D-01, -1.8D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.577097 1 C px 16 -0.461676 2 N px 8 -0.393709 1 C py 3 0.374051 1 C px 17 0.314967 2 N py 12 -0.271763 2 N px 4 -0.255187 1 C py 13 0.185403 2 N py Vector 10 Occ=0.000000D+00 E= 9.066159D-02 MO Center= -1.1D-02, 1.8D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510498 3 H s 15 -1.084691 2 N s 18 0.646569 2 N pz 14 0.227465 2 N pz 19 0.181179 3 H s 5 -0.167577 1 C pz 6 -0.152187 1 C s Vector 11 Occ=0.000000D+00 E= 4.167318D-01 MO Center= 1.6D-01, -2.2D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.281996 1 C s 15 -2.201799 2 N s 9 -2.180404 1 C pz 18 -1.381054 2 N pz 20 -0.527964 3 H s 14 -0.194745 2 N pz Vector 12 Occ=0.000000D+00 E= 6.636050D-01 MO Center= 4.8D-02, -6.5D-03, -8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.948670 3 H s 19 0.891490 3 H s 5 -0.728630 1 C pz 18 -0.458434 2 N pz 2 0.323068 1 C s 6 0.262673 1 C s 15 -0.237136 2 N s 9 0.215951 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398939D-01 MO Center= 1.5D-01, -2.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.758067 1 C py 4 -0.746879 1 C py 7 -0.738290 1 C px 3 0.727394 1 C px Vector 14 Occ=0.000000D+00 E= 7.398939D-01 MO Center= 1.5D-01, -2.1D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.756804 1 C px 3 0.745639 1 C px 8 -0.740493 1 C py 4 0.729564 1 C py Vector 15 Occ=0.000000D+00 E= 9.924077D-01 MO Center= 1.5D-01, -2.1D-02, 7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.452037 1 C s 2 -0.977647 1 C s 5 -0.776184 1 C pz 18 -0.569730 2 N pz 19 -0.525251 3 H s 15 -0.354376 2 N s 9 0.209368 1 C pz 14 -0.205097 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088855D+00 MO Center= 6.6D-02, -9.2D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.902194 2 N px 12 -0.794989 2 N px 17 0.765514 2 N py 13 -0.674551 2 N py 7 -0.373517 1 C px 8 -0.316936 1 C py Vector 17 Occ=0.000000D+00 E= 1.088855D+00 MO Center= 6.6D-02, -9.2D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.903769 2 N py 13 -0.796377 2 N py 16 -0.763157 2 N px 12 0.672474 2 N px 8 -0.374175 1 C py 7 0.315961 1 C px center of mass -------------- x = 0.18762477 y = -0.02603582 z = -0.15479551 moments of inertia (a.u.) ------------------ 40.068005286956 0.026345685346 -2.751295263219 0.026345685346 40.253268352466 0.383645788822 -2.751295263219 0.383645788822 0.192610502265 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.081079 -1.306271 -1.306271 2.531463 1 0 1 0 0.011382 0.181262 0.181262 -0.351142 1 0 0 1 -1.181270 1.186980 1.186980 -3.555229 2 2 0 0 -8.559244 -4.564566 -4.564566 0.569888 2 1 1 0 0.003415 0.041280 0.041280 -0.079145 2 1 0 1 -0.123635 -0.557023 -0.557023 0.990411 2 0 2 0 -8.535155 -4.273073 -4.273073 0.010992 2 0 1 1 0.016875 0.077824 0.077824 -0.138772 2 0 0 2 -6.923062 -15.805502 -15.805502 24.687943 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.277187 -0.038514 1.149326 -0.000312 0.000045 -0.004554 2 N 0.124712 -0.017283 -1.070783 0.000247 -0.000038 0.003623 3 H -0.004640 0.000921 -2.955708 0.000065 -0.000007 0.000932 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 20 energy= -92.882718 string: sum0,sum0_old= 9.4593645060514625E-002 0.10150032838088391 1 T 5.0000000000000010E-002 8 @zts 18 0.026437 0.127496 -92.9076152 -92.7967013 -92.8827183 -92.7933432 -92.8534517 string: Path Energy # 18 string: 1 -92.907615249387163 string: 2 -92.904921564193302 string: 3 -92.897314158397890 string: 4 -92.885812503612726 string: 5 -92.871551433665431 string: 6 -92.854630081098904 string: 7 -92.835145796676869 string: 8 -92.815299585821094 string: 9 -92.799983452972214 string: 10 -92.793343188061726 string: 11 -92.796701258730081 string: 12 -92.808251213942242 string: 13 -92.824525067764156 string: 14 -92.841003710507692 string: 15 -92.854584630671738 string: 16 -92.864532586326277 string: 17 -92.871832293535476 string: 18 -92.877567695457756 string: 19 -92.881699476817928 string: 20 -92.882718327246266 string: iteration # 19 string: = 1.3983281404712996E-002 string: = 0.26085633937487562 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 462.5 Time prior to 1st pass: 462.6 #quartets = 3.069D+03 #integrals = 9.952D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076181351 -1.17D+02 4.12D-05 5.73D-07 463.0 d= 0,ls=0.0,diis 2 -92.9076181842 -4.91D-08 1.80D-05 1.14D-07 463.0 d= 0,ls=0.0,diis 3 -92.9076181838 3.39D-10 1.01D-05 1.21D-07 463.1 d= 0,ls=0.0,diis 4 -92.9076181946 -1.08D-08 2.85D-06 1.83D-08 463.1 d= 0,ls=0.0,diis 5 -92.9076181967 -2.06D-09 1.52D-07 7.47D-12 463.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076181967 -9.95D-13 4.18D-08 1.63D-12 463.2 d= 0,ls=0.0,diis 7 -92.9076181967 -5.68D-14 1.78D-09 3.86D-16 463.2 Total DFT energy = -92.907618196703 One electron energy = -171.975409030610 Coulomb energy = 67.794761980157 Exchange-Corr. energy = -12.562576319855 Nuclear repulsion energy = 23.835605173606 Numeric. integr. density = 14.000000171794 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427846D+01 MO Center= -6.0D-08, 1.1D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985337 2 N s Vector 2 Occ=2.000000D+00 E=-1.017861D+01 MO Center= 4.9D-08, -2.0D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.441307D-01 MO Center= -3.8D-09, -9.4D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608607 2 N s 5 0.211058 1 C pz 14 -0.196959 2 N pz 10 -0.195139 2 N s 11 0.187746 2 N s 2 0.173049 1 C s 18 -0.162629 2 N pz 1 -0.155809 1 C s 6 0.150991 1 C s Vector 4 Occ=2.000000D+00 E=-6.034628D-01 MO Center= 3.5D-08, 1.7D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398445 1 C s 5 -0.307453 1 C pz 19 0.288493 3 H s 9 -0.184229 1 C pz 15 -0.177369 2 N s 2 0.150139 1 C s Vector 5 Occ=2.000000D+00 E=-3.663654D-01 MO Center= -2.5D-07, 1.1D-07, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566386 2 N s 14 0.416370 2 N pz 18 0.358628 2 N pz 5 -0.239595 1 C pz 20 0.154658 3 H s Vector 6 Occ=2.000000D+00 E=-3.637686D-01 MO Center= 1.3D-07, -3.5D-09, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.378173 2 N px 3 0.364135 1 C px 16 0.334350 2 N px 7 0.329612 1 C px Vector 7 Occ=2.000000D+00 E=-3.637686D-01 MO Center= -7.8D-09, -8.4D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.378173 2 N py 4 0.364135 1 C py 17 0.334350 2 N py 8 0.329612 1 C py Vector 8 Occ=0.000000D+00 E= 2.956967D-02 MO Center= 2.6D-07, -8.4D-09, -4.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.673438 1 C px 16 -0.640560 2 N px 12 -0.402709 2 N px 3 0.384590 1 C px Vector 9 Occ=0.000000D+00 E= 2.956967D-02 MO Center= 2.0D-09, 1.2D-08, -4.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.673438 1 C py 17 -0.640560 2 N py 13 -0.402709 2 N py 4 0.384590 1 C py Vector 10 Occ=0.000000D+00 E= 1.017316D-01 MO Center= -2.6D-07, 5.4D-08, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.692080 1 C s 20 -1.699631 3 H s 9 -0.524133 1 C pz 18 0.260153 2 N pz 5 -0.233475 1 C pz 15 -0.234423 2 N s 14 0.176434 2 N pz 19 -0.177140 3 H s Vector 11 Occ=0.000000D+00 E= 3.656536D-01 MO Center= 3.3D-08, -8.4D-08, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.915575 1 C pz 15 -2.842646 2 N s 20 1.993934 3 H s 6 1.417863 1 C s 18 1.230777 2 N pz 19 -0.341627 3 H s 2 -0.176907 1 C s 5 0.167547 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943834D-01 MO Center= 5.5D-08, 9.9D-10, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.070217 1 C py 4 1.051037 1 C py Vector 13 Occ=0.000000D+00 E= 6.943834D-01 MO Center= 2.5D-07, -2.2D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.070217 1 C px 3 1.051037 1 C px Vector 14 Occ=0.000000D+00 E= 8.512016D-01 MO Center= 2.0D-07, -7.7D-08, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.412735 1 C pz 15 -1.068317 2 N s 20 1.000187 3 H s 5 -0.903251 1 C pz 19 0.613146 3 H s 6 -0.303858 1 C s 14 -0.187637 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006477D+00 MO Center= 3.7D-08, 2.4D-07, 5.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.530178 2 N pz 6 1.330703 1 C s 15 -1.334612 2 N s 19 0.895343 3 H s 9 0.829726 1 C pz 5 0.594304 1 C pz 20 -0.522671 3 H s 14 -0.465223 2 N pz 2 0.223157 1 C s 11 -0.172159 2 N s Vector 16 Occ=0.000000D+00 E= 1.136390D+00 MO Center= -6.2D-08, -1.6D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.192897 2 N py 13 -1.043467 2 N py 8 -0.460648 1 C py Vector 17 Occ=0.000000D+00 E= 1.136390D+00 MO Center= -3.1D-07, 1.3D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.192897 2 N px 12 -1.043467 2 N px 7 -0.460648 1 C px center of mass -------------- x = -0.00000002 y = -0.00000001 z = 0.11235766 moments of inertia (a.u.) ------------------ 40.843120322364 0.000000000000 0.000003041311 0.000000000000 40.843120322364 -0.000000755340 0.000003041311 -0.000000755340 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -1.070597 -0.559917 -0.559917 0.049236 2 2 0 0 -8.442217 -4.221108 -4.221108 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.442217 -4.221108 -4.221108 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.442772 -16.183217 -16.183217 24.923662 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.947991 0.000000 0.000000 0.004272 2 N -0.000000 0.000000 1.241844 -0.000000 -0.000000 -0.005124 3 H 0.000000 0.000000 -2.955725 -0.000000 -0.000000 0.000851 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 1 energy= -92.907618 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 463.5 Time prior to 1st pass: 463.5 #quartets = 3.069D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300108 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600450 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9049464459 -1.17D+02 4.00D-04 7.13D-05 463.7 d= 0,ls=0.0,diis 2 -92.9049586036 -1.22D-05 4.51D-05 7.12D-07 463.8 d= 0,ls=0.0,diis 3 -92.9049586965 -9.28D-08 2.60D-05 4.69D-07 463.8 d= 0,ls=0.0,diis 4 -92.9049587150 -1.85D-08 1.25D-05 3.18D-07 463.9 d= 0,ls=0.0,diis 5 -92.9049587492 -3.42D-08 1.11D-06 6.18D-10 463.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.9049587493 -8.47D-11 2.64D-07 4.98D-11 463.9 d= 0,ls=0.0,diis 7 -92.9049587493 -6.65D-12 3.10D-08 1.29D-13 464.0 Total DFT energy = -92.904958749291 One electron energy = -172.031542382119 Coulomb energy = 67.822617035142 Exchange-Corr. energy = -12.564329899058 Nuclear repulsion energy = 23.868296496743 Numeric. integr. density = 14.000000280153 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427877D+01 MO Center= -1.3D-01, 3.3D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985200 2 N s Vector 2 Occ=2.000000D+00 E=-1.017806D+01 MO Center= 6.9D-02, -1.4D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984572 1 C s Vector 3 Occ=2.000000D+00 E=-9.446989D-01 MO Center= -5.3D-02, 1.5D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596747 2 N s 5 0.206555 1 C pz 10 -0.194741 2 N s 14 -0.194265 2 N pz 11 0.188939 2 N s 2 0.173687 1 C s 1 -0.155951 1 C s 6 0.154615 1 C s 18 -0.155167 2 N pz Vector 4 Occ=2.000000D+00 E=-6.036325D-01 MO Center= 3.6D-02, -7.5D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399520 1 C s 5 -0.308807 1 C pz 19 0.289597 3 H s 15 -0.190187 2 N s 9 -0.177980 1 C pz 20 0.151839 3 H s Vector 5 Occ=2.000000D+00 E=-3.703978D-01 MO Center= -2.0D-01, 5.0D-02, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.465197 2 N s 14 0.277556 2 N pz 12 -0.272611 2 N px 16 -0.240234 2 N px 18 0.235231 2 N pz 5 -0.201470 1 C pz 3 -0.194142 1 C px 7 -0.191938 1 C px 6 -0.155998 1 C s Vector 6 Occ=2.000000D+00 E=-3.641242D-01 MO Center= -3.5D-02, 1.1D-02, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.369207 2 N py 4 0.354502 1 C py 17 0.326708 2 N py 8 0.320635 1 C py Vector 7 Occ=2.000000D+00 E=-3.603415D-01 MO Center= 5.8D-02, -1.0D-02, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.330079 2 N s 14 0.314356 2 N pz 3 0.297045 1 C px 18 0.271951 2 N pz 7 0.255417 1 C px 12 0.243175 2 N px 16 0.214366 2 N px Vector 8 Occ=0.000000D+00 E= 1.509027D-02 MO Center= 1.0D-01, -2.0D-02, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.575361 1 C px 16 -0.570162 2 N px 6 0.523785 1 C s 20 -0.505689 3 H s 12 -0.376518 2 N px 3 0.346965 1 C px 9 -0.166762 1 C pz Vector 9 Occ=0.000000D+00 E= 2.950287D-02 MO Center= -1.6D-02, 6.2D-03, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.657094 1 C py 17 -0.624120 2 N py 13 -0.392360 2 N py 4 0.375421 1 C py Vector 10 Occ=0.000000D+00 E= 1.193848D-01 MO Center= -7.2D-02, 1.7D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.666024 3 H s 6 1.635468 1 C s 9 -0.513568 1 C pz 7 -0.346373 1 C px 18 0.299325 2 N pz 15 -0.268506 2 N s 5 -0.239508 1 C pz 16 0.212620 2 N px 14 0.177282 2 N pz Vector 11 Occ=0.000000D+00 E= 3.622959D-01 MO Center= -7.4D-02, 1.9D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.833793 1 C pz 15 -2.799864 2 N s 20 1.889311 3 H s 6 1.432324 1 C s 18 1.183706 2 N pz 7 -0.336245 1 C px 19 -0.315072 3 H s 16 -0.263352 2 N px 2 -0.168567 1 C s 5 0.160861 1 C pz Vector 12 Occ=0.000000D+00 E= 6.945966D-01 MO Center= 7.9D-02, -1.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.043238 1 C py 4 1.024759 1 C py 7 -0.237683 1 C px 3 0.233473 1 C px Vector 13 Occ=0.000000D+00 E= 6.985294D-01 MO Center= 2.2D-01, -4.9D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.023167 1 C px 7 -1.019887 1 C px 9 -0.236188 1 C pz 4 -0.233062 1 C py 8 0.231967 1 C py 20 -0.227798 3 H s Vector 14 Occ=0.000000D+00 E= 8.383277D-01 MO Center= 2.0D-01, -4.4D-02, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.308899 1 C pz 15 -1.020767 2 N s 20 0.891454 3 H s 5 -0.841365 1 C pz 19 0.676231 3 H s 6 -0.316867 1 C s 14 -0.210895 2 N pz Vector 15 Occ=0.000000D+00 E= 9.947924D-01 MO Center= -5.6D-02, 1.5D-02, -1.4D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.473026 2 N pz 6 1.267604 1 C s 15 -1.211384 2 N s 19 0.857568 3 H s 5 0.679370 1 C pz 20 -0.627606 3 H s 9 0.571815 1 C pz 14 -0.419187 2 N pz 2 0.285852 1 C s Vector 16 Occ=0.000000D+00 E= 1.135961D+00 MO Center= -1.3D-01, 3.4D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.163344 2 N py 13 -1.017316 2 N py 8 -0.449852 1 C py 16 0.265047 2 N px 12 -0.231778 2 N px Vector 17 Occ=0.000000D+00 E= 1.139553D+00 MO Center= -2.7D-01, 6.5D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.121310 2 N px 12 -0.983657 2 N px 6 -0.441009 1 C s 7 -0.377140 1 C px 9 -0.345231 1 C pz 2 0.273067 1 C s 17 -0.255781 2 N py 13 0.224486 2 N py 14 0.224819 2 N pz 15 0.203729 2 N s center of mass -------------- x = -0.06810422 y = 0.02045205 z = 0.08210174 moments of inertia (a.u.) ------------------ 39.737193371998 0.215232257383 5.414611259674 0.215232257383 40.590792937986 -1.300214544840 5.414611259674 -1.300214544840 0.956036684120 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.047418 0.483430 0.483430 -0.919441 1 0 1 0 -0.012576 -0.144311 -0.144311 0.276047 1 0 0 1 -1.056400 -0.348556 -0.348556 -0.359287 2 2 0 0 -8.468661 -4.491810 -4.491810 0.514959 2 1 1 0 0.006458 0.066431 0.066431 -0.126404 2 1 0 1 0.227447 1.504858 1.504858 -2.782269 2 0 2 0 -8.444613 -4.237933 -4.237933 0.031253 2 0 1 1 -0.055123 -0.364003 -0.364003 0.672884 2 0 0 2 -7.390844 -15.828254 -15.828254 24.265665 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.130225 -0.026484 -0.960945 0.017909 -0.004074 0.003712 2 N -0.242960 0.062157 1.194580 -0.007930 0.001791 -0.009593 3 H -0.000073 -0.000145 -2.955676 -0.009979 0.002283 0.005881 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 2 energy= -92.904959 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 464.2 Time prior to 1st pass: 464.2 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300106 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600440 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8973332128 -1.17D+02 7.69D-04 2.39D-04 464.7 d= 0,ls=0.0,diis 2 -92.8973787607 -4.55D-05 1.05D-04 3.41D-06 464.7 d= 0,ls=0.0,diis 3 -92.8973788709 -1.10D-07 6.90D-05 4.98D-06 464.7 d= 0,ls=0.0,diis 4 -92.8973792807 -4.10D-07 2.47D-05 1.19D-06 464.8 d= 0,ls=0.0,diis 5 -92.8973794120 -1.31D-07 3.62D-06 1.04D-08 464.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8973794134 -1.39D-09 5.81D-07 1.64D-10 464.9 d= 0,ls=0.0,diis 7 -92.8973794134 -3.15D-11 6.62D-08 4.96D-13 464.9 Total DFT energy = -92.897379413441 One electron energy = -171.926691968690 Coulomb energy = 67.766009452717 Exchange-Corr. energy = -12.558436615925 Nuclear repulsion energy = 23.821739718456 Numeric. integr. density = 14.000000047759 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428115D+01 MO Center= -2.3D-01, 5.9D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984935 2 N s Vector 2 Occ=2.000000D+00 E=-1.017857D+01 MO Center= 1.5D-01, -3.1D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.447141D-01 MO Center= -8.5D-02, 2.4D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.570941 2 N s 10 -0.193645 2 N s 5 0.192524 1 C pz 11 0.191328 2 N s 14 -0.185548 2 N pz 2 0.174872 1 C s 6 0.162341 1 C s 1 -0.155632 1 C s Vector 4 Occ=2.000000D+00 E=-5.998980D-01 MO Center= 7.6D-02, -1.6D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405254 1 C s 5 -0.309540 1 C pz 19 0.289418 3 H s 15 -0.227654 2 N s 9 -0.166224 1 C pz 20 0.157189 3 H s Vector 5 Occ=2.000000D+00 E=-3.760272D-01 MO Center= -2.5D-01, 6.4D-02, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.469517 2 N s 12 -0.311860 2 N px 16 -0.273115 2 N px 14 0.212511 2 N pz 5 -0.207702 1 C pz 6 -0.195909 1 C s 7 -0.191038 1 C px 3 -0.178127 1 C px 18 0.175642 2 N pz Vector 6 Occ=2.000000D+00 E=-3.639126D-01 MO Center= -5.2D-02, 1.6D-02, 6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.370752 2 N py 4 0.352096 1 C py 17 0.330234 2 N py 8 0.319037 1 C py Vector 7 Occ=2.000000D+00 E=-3.555297D-01 MO Center= 1.6D-02, 2.1D-03, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.368629 2 N pz 15 0.337191 2 N s 18 0.315319 2 N pz 3 0.306049 1 C px 7 0.252295 1 C px 12 0.172966 2 N px 16 0.155133 2 N px Vector 8 Occ=0.000000D+00 E=-1.323480D-02 MO Center= 1.3D-01, -2.5D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669416 1 C s 20 -0.613878 3 H s 16 -0.507593 2 N px 7 0.471500 1 C px 12 -0.365752 2 N px 3 0.318277 1 C px 9 -0.185468 1 C pz 19 -0.154090 3 H s Vector 9 Occ=0.000000D+00 E= 2.750608D-02 MO Center= -1.3D-02, 7.3D-03, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655075 1 C py 17 -0.619507 2 N py 13 -0.391488 2 N py 4 0.377846 1 C py Vector 10 Occ=0.000000D+00 E= 1.474419D-01 MO Center= -5.7D-02, 1.3D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.722542 3 H s 6 1.598155 1 C s 9 -0.566654 1 C pz 7 -0.521703 1 C px 18 0.358908 2 N pz 15 -0.302328 2 N s 5 -0.265848 1 C pz 16 0.257090 2 N px 3 -0.177847 1 C px 14 0.177217 2 N pz Vector 11 Occ=0.000000D+00 E= 3.546770D-01 MO Center= -4.7D-02, 1.4D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.669379 2 N s 9 2.585715 1 C pz 20 1.546533 3 H s 6 1.504356 1 C s 18 1.071030 2 N pz 7 -0.637693 1 C px 16 -0.475247 2 N px 19 -0.238851 3 H s 8 0.152441 1 C py Vector 12 Occ=0.000000D+00 E= 6.955177D-01 MO Center= 1.7D-01, -3.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.043384 1 C py 4 1.025041 1 C py 7 -0.236807 1 C px 3 0.232644 1 C px Vector 13 Occ=0.000000D+00 E= 7.106610D-01 MO Center= 4.1D-01, -8.9D-02, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.019829 1 C px 7 -0.961970 1 C px 9 -0.511649 1 C pz 20 -0.428678 3 H s 15 0.308891 2 N s 6 -0.234185 1 C s 4 -0.231224 1 C py 8 0.216803 1 C py 18 -0.203954 2 N pz 16 0.194038 2 N px Vector 14 Occ=0.000000D+00 E= 8.127219D-01 MO Center= 2.9D-01, -6.2D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.915704 1 C pz 19 0.790964 3 H s 15 -0.752620 2 N s 5 -0.722680 1 C pz 20 0.570878 3 H s 6 -0.403096 1 C s 14 -0.249706 2 N pz 12 -0.187257 2 N px Vector 15 Occ=0.000000D+00 E= 9.663823D-01 MO Center= -1.1D-01, 2.9D-02, -2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.276618 2 N pz 6 1.140872 1 C s 15 -0.946483 2 N s 20 -0.841929 3 H s 5 0.821857 1 C pz 19 0.809759 3 H s 2 0.358795 1 C s 14 -0.297404 2 N pz 16 -0.279443 2 N px 7 -0.192633 1 C px Vector 16 Occ=0.000000D+00 E= 1.133794D+00 MO Center= -2.4D-01, 6.0D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.162157 2 N py 13 -1.017098 2 N py 8 -0.448301 1 C py 16 0.263764 2 N px 12 -0.230841 2 N px Vector 17 Occ=0.000000D+00 E= 1.141669D+00 MO Center= -4.0D-01, 9.8D-02, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.038448 2 N px 12 -0.929686 2 N px 6 -0.693898 1 C s 9 -0.479304 1 C pz 14 0.396213 2 N pz 2 0.392082 1 C s 18 -0.336589 2 N pz 15 0.293824 2 N s 5 0.245063 1 C pz 17 -0.236691 2 N py center of mass -------------- x = -0.10090328 y = 0.03158038 z = 0.02263421 moments of inertia (a.u.) ------------------ 37.094988620687 0.808336735576 10.031715707105 0.808336735576 40.334186576752 -2.386846449729 10.031715707105 -2.386846449729 3.620353436466 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.079754 0.720942 0.720942 -1.362129 1 0 1 0 -0.021140 -0.223695 -0.223695 0.426249 1 0 0 1 -1.019330 0.071480 0.071480 -1.162290 2 2 0 0 -8.560723 -5.206409 -5.206409 1.852095 2 1 1 0 0.022931 0.235030 0.235030 -0.447129 2 1 0 1 0.416495 2.731139 2.731139 -5.045784 2 0 2 0 -8.473870 -4.291304 -4.291304 0.108739 2 0 1 1 -0.099779 -0.651462 -0.651462 1.203144 2 0 0 2 -7.285227 -15.038248 -15.038248 22.791269 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.286903 -0.059412 -0.975209 0.032925 -0.007470 0.000942 2 N -0.440489 0.111842 1.092099 -0.014956 0.003365 -0.009989 3 H -0.000123 -0.000174 -2.955725 -0.017969 0.004105 0.009047 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 3 energy= -92.897379 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 465.2 Time prior to 1st pass: 465.2 #quartets = 3.070D+03 #integrals = 2.274D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300106 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600440 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8858374487 -1.17D+02 1.10D-03 4.68D-04 465.5 d= 0,ls=0.0,diis 2 -92.8859328594 -9.54D-05 1.28D-04 6.44D-06 465.5 d= 0,ls=0.0,diis 3 -92.8859340349 -1.18D-06 5.98D-05 1.55D-06 465.6 d= 0,ls=0.0,diis 4 -92.8859339957 3.92D-08 3.43D-05 2.09D-06 465.6 d= 0,ls=0.0,diis 5 -92.8859342164 -2.21D-07 7.19D-06 7.17D-08 465.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8859342250 -8.67D-09 9.90D-07 4.02D-10 465.7 d= 0,ls=0.0,diis 7 -92.8859342251 -8.50D-11 1.15D-07 1.47D-12 465.7 Total DFT energy = -92.885934225122 One electron energy = -171.855687293174 Coulomb energy = 67.725687377445 Exchange-Corr. energy = -12.550933470264 Nuclear repulsion energy = 23.794999160871 Numeric. integr. density = 13.999999699404 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428413D+01 MO Center= -3.2D-01, 8.0D-02, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984771 2 N s Vector 2 Occ=2.000000D+00 E=-1.017890D+01 MO Center= 2.4D-01, -5.0D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984608 1 C s Vector 3 Occ=2.000000D+00 E=-9.475872D-01 MO Center= -1.0D-01, 3.0D-02, 6.3D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547440 2 N s 10 -0.192472 2 N s 11 0.193024 2 N s 2 0.175994 1 C s 5 0.172679 1 C pz 14 -0.172858 2 N pz 6 0.166700 1 C s 1 -0.155397 1 C s Vector 4 Occ=2.000000D+00 E=-5.905406D-01 MO Center= 1.1D-01, -2.3D-02, -1.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.413899 1 C s 5 -0.309027 1 C pz 19 0.286415 3 H s 15 -0.278318 2 N s 20 0.162577 3 H s 9 -0.158167 1 C pz Vector 5 Occ=2.000000D+00 E=-3.820424D-01 MO Center= -2.8D-01, 7.1D-02, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467383 2 N s 12 -0.335537 2 N px 16 -0.293423 2 N px 6 -0.231832 1 C s 5 -0.212766 1 C pz 7 -0.184388 1 C px 3 -0.158091 1 C px 14 0.150616 2 N pz Vector 6 Occ=2.000000D+00 E=-3.647606D-01 MO Center= -5.9D-02, 2.0D-02, 2.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.373449 2 N py 4 0.348510 1 C py 17 0.335480 2 N py 8 0.315130 1 C py Vector 7 Occ=2.000000D+00 E=-3.510350D-01 MO Center= -7.4D-03, 9.3D-03, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402082 2 N pz 15 0.340441 2 N s 18 0.342110 2 N pz 3 0.316890 1 C px 7 0.250813 1 C px Vector 8 Occ=0.000000D+00 E=-3.947105D-02 MO Center= 1.2D-01, -2.3D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695660 1 C s 20 -0.602916 3 H s 16 -0.462925 2 N px 7 0.389558 1 C px 12 -0.355117 2 N px 3 0.295631 1 C px 19 -0.181194 3 H s 18 -0.178074 2 N pz Vector 9 Occ=0.000000D+00 E= 2.626489D-02 MO Center= 5.9D-03, 4.6D-03, -9.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.654955 1 C py 17 -0.614250 2 N py 13 -0.389798 2 N py 4 0.381166 1 C py Vector 10 Occ=0.000000D+00 E= 1.671366D-01 MO Center= -2.9D-02, 7.0D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.835574 3 H s 6 -1.525188 1 C s 9 0.718592 1 C pz 7 0.599997 1 C px 18 -0.380535 2 N pz 5 0.303249 1 C pz 16 -0.256581 2 N px 15 0.252878 2 N s 3 0.190689 1 C px 14 -0.165662 2 N pz Vector 11 Occ=0.000000D+00 E= 3.462922D-01 MO Center= 1.1D-01, -2.0D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.545640 2 N s 9 -2.236183 1 C pz 6 -1.694526 1 C s 20 -1.010196 3 H s 18 -0.947954 2 N pz 7 0.923788 1 C px 16 0.617375 2 N px 8 -0.218366 1 C py Vector 12 Occ=0.000000D+00 E= 6.966383D-01 MO Center= 2.7D-01, -5.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.042833 1 C py 4 1.025150 1 C py 7 -0.236119 1 C px 3 0.232115 1 C px Vector 13 Occ=0.000000D+00 E= 7.245775D-01 MO Center= 5.3D-01, -1.2D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995914 1 C px 7 -0.910670 1 C px 9 -0.839704 1 C pz 20 -0.543489 3 H s 15 0.419237 2 N s 16 0.266105 2 N px 6 -0.233581 1 C s 4 -0.224665 1 C py 18 -0.217845 2 N pz 8 0.202739 1 C py Vector 14 Occ=0.000000D+00 E= 8.056073D-01 MO Center= 2.4D-01, -5.1D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.311560 1 C pz 19 0.887549 3 H s 6 -0.650308 1 C s 5 -0.614259 1 C pz 14 -0.267339 2 N pz 18 -0.253291 2 N pz 3 0.247163 1 C px 15 -0.243929 2 N s 12 -0.186561 2 N px 20 0.177224 3 H s Vector 15 Occ=0.000000D+00 E= 9.336789D-01 MO Center= -1.1D-01, 2.9D-02, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.045289 1 C s 18 1.038902 2 N pz 20 -1.007720 3 H s 5 0.899802 1 C pz 19 0.780557 3 H s 15 -0.727164 2 N s 16 -0.401895 2 N px 2 0.361860 1 C s 9 -0.285548 1 C pz 7 -0.199321 1 C px Vector 16 Occ=0.000000D+00 E= 1.130955D+00 MO Center= -3.2D-01, 8.1D-02, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.161900 2 N py 13 -1.016644 2 N py 8 -0.449164 1 C py 16 0.263078 2 N px 12 -0.230190 2 N px Vector 17 Occ=0.000000D+00 E= 1.140776D+00 MO Center= -4.9D-01, 1.2D-01, 4.8D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.994943 2 N px 12 0.904864 2 N px 6 0.760122 1 C s 9 0.503018 1 C pz 14 -0.495696 2 N pz 18 0.459353 2 N pz 2 -0.341892 1 C s 15 -0.336897 2 N s 5 -0.273376 1 C pz 17 0.227166 2 N py center of mass -------------- x = -0.10894915 y = 0.03633080 z = -0.05942297 moments of inertia (a.u.) ------------------ 33.081858137324 1.661933966189 13.345930520840 1.661933966189 39.790072599720 -3.156312088036 13.345930520840 -3.156312088036 7.486781067971 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.095005 0.782810 0.782810 -1.470616 1 0 1 0 -0.025479 -0.257907 -0.257907 0.490335 1 0 0 1 -0.964445 0.652823 0.652823 -2.270091 2 2 0 0 -8.706216 -6.207364 -6.207364 3.708512 2 1 1 0 0.050000 0.467143 0.467143 -0.884286 2 1 0 1 0.583082 3.583692 3.583692 -6.584301 2 0 2 0 -8.513175 -4.362804 -4.362804 0.212433 2 0 1 1 -0.137949 -0.843509 -0.843509 1.549069 2 0 0 2 -7.150540 -13.938020 -13.938020 20.725501 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.450713 -0.094189 -0.983101 0.042774 -0.009633 0.012675 2 N -0.596377 0.150809 0.940552 -0.017190 0.003812 -0.019586 3 H -0.000251 -0.000196 -2.955353 -0.025584 0.005821 0.006911 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.885934 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 466.0 Time prior to 1st pass: 466.0 #quartets = 3.071D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300104 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600430 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8716308840 -1.17D+02 1.43D-03 7.64D-04 466.2 d= 0,ls=0.0,diis 2 -92.8717898606 -1.59D-04 1.78D-04 1.19D-05 466.2 d= 0,ls=0.0,diis 3 -92.8717918816 -2.02D-06 9.02D-05 3.90D-06 466.2 d= 0,ls=0.0,diis 4 -92.8717917895 9.21D-08 5.28D-05 5.28D-06 466.3 d= 0,ls=0.0,diis 5 -92.8717923649 -5.75D-07 9.95D-06 1.00D-07 466.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8717923772 -1.23D-08 1.46D-06 6.91D-10 466.3 d= 0,ls=0.0,diis 7 -92.8717923773 -1.62D-10 1.87D-07 4.01D-12 466.4 Total DFT energy = -92.871792377324 One electron energy = -171.685448109264 Coulomb energy = 67.630665280310 Exchange-Corr. energy = -12.538418200276 Nuclear repulsion energy = 23.721408651907 Numeric. integr. density = 13.999999004406 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428888D+01 MO Center= -4.0D-01, 1.0D-01, 4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984726 2 N s Vector 2 Occ=2.000000D+00 E=-1.018017D+01 MO Center= 3.1D-01, -6.5D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984667 1 C s Vector 3 Occ=2.000000D+00 E=-9.520016D-01 MO Center= -1.3D-01, 3.7D-02, -4.8D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532032 2 N s 11 0.193404 2 N s 10 -0.191309 2 N s 2 0.176183 1 C s 6 0.168044 1 C s 14 -0.155601 2 N pz 1 -0.154562 1 C s Vector 4 Occ=2.000000D+00 E=-5.777147D-01 MO Center= 1.3D-01, -2.7D-02, -9.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.422476 1 C s 15 -0.335702 2 N s 5 -0.305874 1 C pz 19 0.280565 3 H s 20 0.167293 3 H s 9 -0.155646 1 C pz Vector 5 Occ=2.000000D+00 E=-3.883718D-01 MO Center= -3.2D-01, 8.1D-02, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467942 2 N s 12 -0.348654 2 N px 16 -0.305584 2 N px 6 -0.265692 1 C s 5 -0.219426 1 C pz 7 -0.167948 1 C px Vector 6 Occ=2.000000D+00 E=-3.659110D-01 MO Center= -8.0D-02, 2.6D-02, -1.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.376886 2 N py 4 0.343546 1 C py 17 0.342648 2 N py 8 0.309932 1 C py Vector 7 Occ=2.000000D+00 E=-3.465433D-01 MO Center= -1.8D-02, 1.4D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.412987 2 N pz 18 0.357134 2 N pz 3 0.330971 1 C px 15 0.323732 2 N s 7 0.249198 1 C px 6 0.162682 1 C s Vector 8 Occ=0.000000D+00 E=-6.073800D-02 MO Center= 8.9D-02, -1.4D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678460 1 C s 20 -0.570028 3 H s 16 -0.420985 2 N px 12 -0.334036 2 N px 7 0.326698 1 C px 3 0.274085 1 C px 18 -0.253945 2 N pz 19 -0.198044 3 H s 14 -0.180721 2 N pz Vector 9 Occ=0.000000D+00 E= 2.412072D-02 MO Center= 1.8D-02, 3.5D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653502 1 C py 17 -0.606112 2 N py 4 0.385879 1 C py 13 -0.387497 2 N py Vector 10 Occ=0.000000D+00 E= 1.700484D-01 MO Center= -1.6D-02, 4.4D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.875890 3 H s 6 -1.360554 1 C s 9 0.900195 1 C pz 7 0.573394 1 C px 18 -0.366361 2 N pz 5 0.339039 1 C pz 16 -0.245448 2 N px 3 0.186083 1 C px Vector 11 Occ=0.000000D+00 E= 3.414419D-01 MO Center= 3.0D-01, -6.2D-02, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.447063 2 N s 6 -1.940288 1 C s 9 -1.820641 1 C pz 7 1.219174 1 C px 18 -0.838846 2 N pz 16 0.721370 2 N px 20 -0.409640 3 H s 8 -0.286470 1 C py 17 -0.168195 2 N py Vector 12 Occ=0.000000D+00 E= 6.979705D-01 MO Center= 3.4D-01, -7.3D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.042072 1 C py 4 1.024957 1 C py 7 -0.236329 1 C px 3 0.232448 1 C px Vector 13 Occ=0.000000D+00 E= 7.328605D-01 MO Center= 6.0D-01, -1.3D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.978045 1 C pz 3 0.938314 1 C px 7 -0.902431 1 C px 20 -0.530215 3 H s 5 0.333701 1 C pz 15 0.317851 2 N s 16 0.281743 2 N px 4 -0.210970 1 C py 8 0.199301 1 C py 2 0.156509 1 C s Vector 14 Occ=0.000000D+00 E= 8.255220D-01 MO Center= 1.5D-01, -3.0D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.964924 1 C s 19 -0.880690 3 H s 9 -0.814435 1 C pz 5 0.576080 1 C pz 18 0.463383 2 N pz 3 -0.437386 1 C px 16 -0.358881 2 N px 15 -0.278907 2 N s 14 0.254826 2 N pz 12 0.154182 2 N px Vector 15 Occ=0.000000D+00 E= 9.014156D-01 MO Center= -7.3D-02, 2.1D-02, -6.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.101176 3 H s 5 -0.887484 1 C pz 6 -0.871448 1 C s 19 -0.829274 3 H s 18 -0.762681 2 N pz 15 0.522538 2 N s 9 0.480970 1 C pz 16 0.427477 2 N px 2 -0.331654 1 C s 3 0.199933 1 C px Vector 16 Occ=0.000000D+00 E= 1.126808D+00 MO Center= -4.1D-01, 1.0D-01, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.160794 2 N py 13 -1.015735 2 N py 8 -0.449529 1 C py 16 0.263254 2 N px 12 -0.230357 2 N px Vector 17 Occ=0.000000D+00 E= 1.135781D+00 MO Center= -5.9D-01, 1.4D-01, 4.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.972696 2 N px 12 -0.872051 2 N px 6 -0.765507 1 C s 18 -0.631463 2 N pz 14 0.593329 2 N pz 9 -0.445151 1 C pz 15 0.386234 2 N s 5 0.245216 1 C pz 17 -0.224056 2 N py 13 0.201022 2 N py center of mass -------------- x = -0.13286319 y = 0.04529581 z = -0.15373584 moments of inertia (a.u.) ------------------ 28.222522758261 2.735124161272 15.421549573705 2.735124161272 39.269895060507 -3.648560508257 15.421549573705 -3.648560508257 12.327944090338 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.101715 0.947580 0.947580 -1.793445 1 0 1 0 -0.027979 -0.319692 -0.319692 0.611406 1 0 0 1 -0.896361 1.323513 1.323513 -3.543387 2 2 0 0 -8.943431 -7.512392 -7.512392 6.081354 2 1 1 0 0.095284 0.771950 0.771950 -1.448616 2 1 0 1 0.739342 4.086348 4.086348 -7.433353 2 0 2 0 -8.571337 -4.459566 -4.459566 0.347796 2 0 1 1 -0.173470 -0.951799 -0.951799 1.730129 2 0 0 2 -6.987523 -12.714467 -12.714467 18.441411 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.585660 -0.122170 -0.977429 0.050829 -0.011389 0.025209 2 N -0.758134 0.192072 0.753747 -0.017615 0.003847 -0.026949 3 H -0.000467 -0.000080 -2.955041 -0.033214 0.007542 0.001740 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 5 energy= -92.871792 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 466.6 Time prior to 1st pass: 466.6 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300104 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600430 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8547869624 -1.16D+02 1.76D-03 1.11D-03 466.8 d= 0,ls=0.0,diis 2 -92.8550174419 -2.30D-04 2.78D-04 2.18D-05 466.9 d= 0,ls=0.0,diis 3 -92.8550163447 1.10D-06 2.07D-04 4.68D-05 466.9 d= 0,ls=0.0,diis 4 -92.8550205082 -4.16D-06 7.60D-05 1.05D-05 466.9 d= 0,ls=0.0,diis 5 -92.8550216730 -1.16D-06 1.21D-05 7.57D-08 467.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8550216845 -1.14D-08 2.10D-06 1.46D-09 467.0 d= 0,ls=0.0,diis 7 -92.8550216848 -3.24D-10 3.08D-07 1.18D-11 467.0 Total DFT energy = -92.855021684778 One electron energy = -171.487980661228 Coulomb energy = 67.516619895382 Exchange-Corr. energy = -12.522988898338 Nuclear repulsion energy = 23.639327979406 Numeric. integr. density = 13.999999632291 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429480D+01 MO Center= -4.8D-01, 1.2D-01, 2.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984742 2 N s Vector 2 Occ=2.000000D+00 E=-1.018221D+01 MO Center= 3.7D-01, -7.8D-02, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984738 1 C s Vector 3 Occ=2.000000D+00 E=-9.592127D-01 MO Center= -1.5D-01, 4.4D-02, -7.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523348 2 N s 11 0.192773 2 N s 10 -0.190318 2 N s 2 0.175456 1 C s 6 0.164986 1 C s 3 -0.160845 1 C px 1 -0.153144 1 C s Vector 4 Occ=2.000000D+00 E=-5.615761D-01 MO Center= 1.3D-01, -2.6D-02, -9.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.426249 1 C s 15 -0.394120 2 N s 5 -0.299517 1 C pz 19 0.271856 3 H s 20 0.174652 3 H s 9 -0.157863 1 C pz Vector 5 Occ=2.000000D+00 E=-3.956270D-01 MO Center= -3.5D-01, 9.2D-02, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.471973 2 N s 12 -0.354997 2 N px 16 -0.309896 2 N px 6 -0.302799 1 C s 5 -0.222454 1 C pz Vector 6 Occ=2.000000D+00 E=-3.680966D-01 MO Center= -1.1D-01, 3.4D-02, -6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.381099 2 N py 17 0.351159 2 N py 4 0.337706 1 C py 8 0.302984 1 C py Vector 7 Occ=2.000000D+00 E=-3.419645D-01 MO Center= -3.5D-03, 1.2D-02, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402156 2 N pz 18 0.361878 2 N pz 3 0.344954 1 C px 15 0.287296 2 N s 6 0.256871 1 C s 7 0.239548 1 C px Vector 8 Occ=0.000000D+00 E=-7.662231D-02 MO Center= 3.5D-02, 2.6D-05, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.639998 1 C s 20 -0.548339 3 H s 16 -0.368915 2 N px 18 -0.334672 2 N pz 12 -0.296974 2 N px 7 0.274983 1 C px 14 -0.254783 2 N pz 3 0.248321 1 C px 19 -0.211434 3 H s Vector 9 Occ=0.000000D+00 E= 2.211310D-02 MO Center= 3.4D-02, 1.4D-03, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.652305 1 C py 17 -0.596622 2 N py 4 0.391679 1 C py 13 -0.384644 2 N py Vector 10 Occ=0.000000D+00 E= 1.556135D-01 MO Center= 9.0D-03, -2.2D-04, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.768428 3 H s 6 -1.128497 1 C s 9 1.006628 1 C pz 7 0.479367 1 C px 5 0.368768 1 C pz 18 -0.343368 2 N pz 16 -0.221378 2 N px 3 0.169173 1 C px Vector 11 Occ=0.000000D+00 E= 3.428454D-01 MO Center= 4.6D-01, -9.7D-02, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.383430 2 N s 6 -2.165111 1 C s 7 1.495879 1 C px 9 -1.392829 1 C pz 16 0.819810 2 N px 18 -0.723733 2 N pz 8 -0.350046 1 C py 17 -0.191571 2 N py Vector 12 Occ=0.000000D+00 E= 6.992225D-01 MO Center= 4.1D-01, -8.7D-02, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.040980 1 C py 4 1.024362 1 C py 7 -0.236983 1 C px 3 0.233199 1 C px Vector 13 Occ=0.000000D+00 E= 7.389305D-01 MO Center= 6.8D-01, -1.4D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.986551 1 C pz 7 0.921990 1 C px 3 -0.890892 1 C px 20 0.514727 3 H s 5 -0.448089 1 C pz 16 -0.254612 2 N px 8 -0.203162 1 C py 4 0.199757 1 C py 2 -0.162755 1 C s 19 0.154004 3 H s Vector 14 Occ=0.000000D+00 E= 8.489990D-01 MO Center= 8.1D-02, -9.6D-03, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.342418 1 C s 5 0.859804 1 C pz 9 -0.762469 1 C pz 18 0.728916 2 N pz 15 -0.711832 2 N s 16 -0.704821 2 N px 3 -0.594829 1 C px 19 -0.411388 3 H s 20 -0.346912 3 H s 7 -0.207262 1 C px Vector 15 Occ=0.000000D+00 E= 8.784663D-01 MO Center= -6.7D-02, 1.7D-02, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.168251 3 H s 20 -1.105226 3 H s 5 0.521082 1 C pz 9 -0.309879 1 C pz 2 0.251199 1 C s 18 0.198949 2 N pz 12 -0.177460 2 N px 14 -0.164860 2 N pz Vector 16 Occ=0.000000D+00 E= 1.121754D+00 MO Center= -4.9D-01, 1.2D-01, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.160033 2 N py 13 -1.014492 2 N py 8 -0.451438 1 C py 16 0.264085 2 N px 12 -0.230952 2 N px Vector 17 Occ=0.000000D+00 E= 1.127942D+00 MO Center= -6.0D-01, 1.5D-01, 5.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.086099 2 N pz 14 -0.901903 2 N pz 16 -0.670087 2 N px 6 0.663434 1 C s 12 0.557000 2 N px 15 -0.428842 2 N s 7 -0.411868 1 C px 3 0.188467 1 C px 9 0.172011 1 C pz 17 0.159958 2 N py center of mass -------------- x = -0.15570768 y = 0.05365476 z = -0.25193284 moments of inertia (a.u.) ------------------ 22.853131595138 3.926062755710 15.904829403825 3.926062755710 38.702663625735 -3.770459742512 15.904829403825 -3.770459742512 17.688553638727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.095297 1.098622 1.098622 -2.101946 1 0 1 0 -0.027286 -0.375774 -0.375774 0.724261 1 0 0 1 -0.819491 2.024761 2.024761 -4.869013 2 2 0 0 -9.274650 -8.992677 -8.992677 8.710704 2 1 1 0 0.159268 1.117406 1.117406 -2.075543 2 1 0 1 0.856914 4.138756 4.138756 -7.420599 2 0 2 0 -8.647232 -4.572893 -4.572893 0.498554 2 0 1 1 -0.199053 -0.950794 -0.950794 1.702534 2 0 0 2 -6.798235 -11.476174 -11.476174 16.154113 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.705128 -0.147067 -0.947901 0.053277 -0.011843 0.041839 2 N -0.904549 0.229528 0.538993 -0.013056 0.002732 -0.035140 3 H -0.000871 -0.000036 -2.954559 -0.040221 0.009111 -0.006699 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.855022 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 467.2 Time prior to 1st pass: 467.2 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300104 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 2133856 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8354402044 -1.16D+02 2.09D-03 1.46D-03 467.5 d= 0,ls=0.0,diis 2 -92.8357452238 -3.05D-04 4.04D-04 3.70D-05 467.5 d= 0,ls=0.0,diis 3 -92.8357362672 8.96D-06 3.16D-04 1.37D-04 467.6 d= 0,ls=0.0,diis 4 -92.8357506820 -1.44D-05 8.09D-05 9.86D-06 467.6 d= 0,ls=0.0,diis 5 -92.8357517835 -1.10D-06 1.54D-05 1.18D-07 467.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8357518016 -1.81D-08 3.08D-06 3.00D-09 467.7 d= 0,ls=0.0,diis 7 -92.8357518023 -6.58D-10 5.04D-07 3.42D-11 467.8 Total DFT energy = -92.835751802261 One electron energy = -171.152884749290 Coulomb energy = 67.325232068642 Exchange-Corr. energy = -12.501290928470 Nuclear repulsion energy = 23.493191806857 Numeric. integr. density = 13.999999227332 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430263D+01 MO Center= -5.3D-01, 1.3D-01, 1.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984752 2 N s Vector 2 Occ=2.000000D+00 E=-1.018597D+01 MO Center= 4.4D-01, -9.2D-02, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984807 1 C s Vector 3 Occ=2.000000D+00 E=-9.680358D-01 MO Center= -1.5D-01, 4.6D-02, -1.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.521518 2 N s 11 0.191416 2 N s 10 -0.189631 2 N s 3 -0.180279 1 C px 2 0.173458 1 C s 6 0.157873 1 C s 12 0.152631 2 N px 1 -0.150667 1 C s Vector 4 Occ=2.000000D+00 E=-5.424253D-01 MO Center= 1.2D-01, -2.2D-02, -8.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.447347 2 N s 6 0.419060 1 C s 5 -0.288209 1 C pz 19 0.260047 3 H s 20 0.187393 3 H s 9 -0.163023 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048162D-01 MO Center= -3.7D-01, 9.8D-02, -2.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483481 2 N s 12 -0.354077 2 N px 6 -0.345493 1 C s 16 -0.302559 2 N px 5 -0.218992 1 C pz Vector 6 Occ=2.000000D+00 E=-3.707954D-01 MO Center= -1.2D-01, 3.9D-02, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.386183 2 N py 17 0.361535 2 N py 4 0.330720 1 C py 8 0.294679 1 C py Vector 7 Occ=2.000000D+00 E=-3.367531D-01 MO Center= 6.5D-02, -2.3D-03, -1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.369204 1 C s 14 0.366956 2 N pz 3 0.358456 1 C px 18 0.350537 2 N pz 15 0.226087 2 N s 7 0.220992 1 C px Vector 8 Occ=0.000000D+00 E=-8.782718D-02 MO Center= -2.6D-02, 1.5D-02, -4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.581128 1 C s 20 -0.549640 3 H s 18 -0.413403 2 N pz 14 -0.321659 2 N pz 16 -0.300982 2 N px 12 -0.244299 2 N px 7 0.229233 1 C px 19 -0.224307 3 H s 3 0.215160 1 C px Vector 9 Occ=0.000000D+00 E= 1.919826D-02 MO Center= 6.9D-02, -5.0D-03, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.649556 1 C py 17 -0.584239 2 N py 4 0.399277 1 C py 13 -0.381222 2 N py Vector 10 Occ=0.000000D+00 E= 1.257101D-01 MO Center= 7.0D-02, -1.2D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.537813 3 H s 9 1.005408 1 C pz 6 -0.880726 1 C s 5 0.396214 1 C pz 7 0.373765 1 C px 18 -0.324038 2 N pz 16 -0.175058 2 N px Vector 11 Occ=0.000000D+00 E= 3.496621D-01 MO Center= 5.6D-01, -1.2D-01, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.335384 2 N s 6 2.297793 1 C s 7 -1.719632 1 C px 9 1.003147 1 C pz 16 -0.923808 2 N px 18 0.582190 2 N pz 20 -0.471293 3 H s 8 0.400225 1 C py 17 0.215358 2 N py 12 -0.154248 2 N px Vector 12 Occ=0.000000D+00 E= 7.005327D-01 MO Center= 4.9D-01, -1.0D-01, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.040128 1 C py 4 1.023524 1 C py 7 -0.237143 1 C px 3 0.233357 1 C px Vector 13 Occ=0.000000D+00 E= 7.454882D-01 MO Center= 7.7D-01, -1.6D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.029318 1 C pz 7 0.909054 1 C px 3 -0.828379 1 C px 5 -0.597360 1 C pz 20 0.570614 3 H s 16 -0.207721 2 N px 8 -0.198887 1 C py 4 0.184007 1 C py 2 -0.177142 1 C s Vector 14 Occ=0.000000D+00 E= 8.312703D-01 MO Center= 1.1D-01, -1.5D-02, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.104089 1 C s 5 0.907551 1 C pz 20 -0.768015 3 H s 9 -0.760160 1 C pz 16 -0.697006 2 N px 3 -0.663565 1 C px 15 -0.554776 2 N s 18 0.543555 2 N pz 19 0.260016 3 H s 17 0.163334 2 N py Vector 15 Occ=0.000000D+00 E= 8.824025D-01 MO Center= -9.9D-02, 2.4D-02, -1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.241991 3 H s 20 -0.887883 3 H s 15 0.664321 2 N s 6 -0.650823 1 C s 16 0.473644 2 N px 7 0.414821 1 C px 18 -0.384894 2 N pz 3 0.237591 1 C px 12 -0.174238 2 N px Vector 16 Occ=0.000000D+00 E= 1.106875D+00 MO Center= -4.9D-01, 1.3D-01, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.234111 2 N pz 14 -1.029679 2 N pz 7 -0.441940 1 C px 6 0.323393 1 C s 9 -0.263476 1 C pz 15 -0.261392 2 N s Vector 17 Occ=0.000000D+00 E= 1.115277D+00 MO Center= -5.4D-01, 1.4D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158801 2 N py 13 -1.013053 2 N py 8 -0.453309 1 C py 16 0.264198 2 N px 12 -0.230969 2 N px center of mass -------------- x = -0.14855365 y = 0.05496249 z = -0.33972154 moments of inertia (a.u.) ------------------ 17.730096986531 5.091707811568 14.701758793025 5.091707811568 38.348990983122 -3.486453895175 14.701758793025 -3.486453895175 22.997369489289 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.067392 1.036384 1.036384 -2.005376 1 0 1 0 -0.021385 -0.381673 -0.381673 0.741960 1 0 0 1 -0.740156 2.656988 2.656988 -6.054131 2 2 0 0 -9.683301 -10.441934 -10.441934 11.200568 2 1 1 0 0.234200 1.444966 1.444966 -2.655733 2 1 0 1 0.900993 3.783973 3.783973 -6.666952 2 0 2 0 -8.750862 -4.693090 -4.693090 0.635317 2 0 1 1 -0.206107 -0.848432 -0.848432 1.490758 2 0 0 2 -6.608551 -10.383532 -10.383532 14.158514 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.834500 -0.173622 -0.887352 0.051594 -0.011323 0.054054 2 N -1.001586 0.254797 0.317743 -0.007761 0.001476 -0.036056 3 H -0.001270 0.000117 -2.954221 -0.043833 0.009847 -0.017998 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 7 energy= -92.835752 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 468.0 Time prior to 1st pass: 468.0 #quartets = 3.073D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300104 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600430 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8157676108 -1.16D+02 2.38D-03 1.72D-03 468.2 d= 0,ls=0.0,diis 2 -92.8161415821 -3.74D-04 4.50D-04 4.52D-05 468.3 d= 0,ls=0.0,diis 3 -92.8161316429 9.94D-06 3.57D-04 1.58D-04 468.3 d= 0,ls=0.0,diis 4 -92.8161483770 -1.67D-05 9.02D-05 1.16D-05 468.4 d= 0,ls=0.0,diis 5 -92.8161496640 -1.29D-06 1.82D-05 1.64D-07 468.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8161496893 -2.53D-08 4.37D-06 5.45D-09 468.4 d= 0,ls=0.0,diis 7 -92.8161496906 -1.24D-09 7.78D-07 8.20D-11 468.5 Total DFT energy = -92.816149690578 One electron energy = -170.733238033713 Coulomb energy = 67.085909921804 Exchange-Corr. energy = -12.477139123501 Nuclear repulsion energy = 23.308317544832 Numeric. integr. density = 13.999999478192 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431125D+01 MO Center= -5.5D-01, 1.4D-01, 5.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984718 2 N s Vector 2 Occ=2.000000D+00 E=-1.019097D+01 MO Center= 5.1D-01, -1.1D-01, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984844 1 C s Vector 3 Occ=2.000000D+00 E=-9.776383D-01 MO Center= -1.4D-01, 4.3D-02, -2.0D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525970 2 N s 3 -0.193033 1 C px 10 -0.189466 2 N s 11 0.189765 2 N s 2 0.170339 1 C s 12 0.165983 2 N px Vector 4 Occ=2.000000D+00 E=-5.219547D-01 MO Center= 9.1D-02, -1.4D-02, -7.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.481555 2 N s 6 -0.393466 1 C s 5 0.273494 1 C pz 19 -0.246571 3 H s 20 -0.205502 3 H s 9 0.169644 1 C pz 14 0.157405 2 N pz Vector 5 Occ=2.000000D+00 E=-4.166952D-01 MO Center= -3.7D-01, 9.8D-02, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.502138 2 N s 6 -0.392661 1 C s 12 -0.345005 2 N px 16 -0.281773 2 N px 5 -0.203615 1 C pz 20 0.151920 3 H s Vector 6 Occ=2.000000D+00 E=-3.738581D-01 MO Center= -1.2D-01, 3.9D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391609 2 N py 17 0.372717 2 N py 4 0.323261 1 C py 8 0.285516 1 C py Vector 7 Occ=2.000000D+00 E=-3.310272D-01 MO Center= 1.9D-01, -3.0D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483795 1 C s 3 0.370752 1 C px 18 0.314140 2 N pz 14 0.307942 2 N pz 12 -0.215794 2 N px 7 0.197649 1 C px 16 -0.193156 2 N px 15 0.151744 2 N s Vector 8 Occ=0.000000D+00 E=-9.276887D-02 MO Center= -8.5D-02, 2.8D-02, -5.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.589232 3 H s 6 -0.506323 1 C s 18 0.480942 2 N pz 14 0.373035 2 N pz 19 0.238333 3 H s 16 0.217426 2 N px 7 -0.186911 1 C px 12 0.179452 2 N px 3 -0.173053 1 C px Vector 9 Occ=0.000000D+00 E= 1.591678D-02 MO Center= 1.2D-01, -1.7D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.645577 1 C py 17 -0.570325 2 N py 4 0.408069 1 C py 13 -0.377291 2 N py Vector 10 Occ=0.000000D+00 E= 8.570309D-02 MO Center= 1.6D-01, -3.2D-02, -9.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.251141 3 H s 9 0.940905 1 C pz 6 -0.647359 1 C s 5 0.426185 1 C pz 18 -0.312908 2 N pz 7 0.279865 1 C px Vector 11 Occ=0.000000D+00 E= 3.598371D-01 MO Center= 6.1D-01, -1.3D-01, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.328970 1 C s 15 -2.294981 2 N s 7 -1.881471 1 C px 16 -1.021597 2 N px 9 0.671091 1 C pz 20 -0.632739 3 H s 8 0.435434 1 C py 18 0.408820 2 N pz 17 0.236807 2 N py 12 -0.184055 2 N px Vector 12 Occ=0.000000D+00 E= 7.018872D-01 MO Center= 5.6D-01, -1.2D-01, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039435 1 C py 4 1.022202 1 C py 7 -0.237424 1 C px 3 0.233487 1 C px Vector 13 Occ=0.000000D+00 E= 7.484201D-01 MO Center= 7.8D-01, -1.7D-01, -9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.143418 1 C pz 5 -0.796527 1 C pz 7 0.763501 1 C px 20 0.745598 3 H s 3 -0.669119 1 C px 2 -0.176690 1 C s 8 -0.164726 1 C py 6 -0.161429 1 C s 16 -0.151140 2 N px Vector 14 Occ=0.000000D+00 E= 8.113308D-01 MO Center= 2.2D-01, -4.0D-02, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.950633 1 C s 3 0.872727 1 C px 16 0.721800 2 N px 5 -0.706982 1 C pz 9 0.582217 1 C pz 20 0.547963 3 H s 15 0.469926 2 N s 18 -0.368511 2 N pz 19 -0.224450 3 H s 4 -0.205324 1 C py Vector 15 Occ=0.000000D+00 E= 8.627553D-01 MO Center= -4.5D-02, 1.2D-02, -1.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.231865 3 H s 20 -0.979972 3 H s 15 0.792033 2 N s 7 0.595952 1 C px 6 -0.529975 1 C s 16 0.528685 2 N px 18 -0.483084 2 N pz 12 -0.152615 2 N px Vector 16 Occ=0.000000D+00 E= 1.091300D+00 MO Center= -5.4D-01, 1.4D-01, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.097926 2 N pz 14 -0.991691 2 N pz 9 -0.369621 1 C pz 16 0.363070 2 N px 12 -0.295661 2 N px 6 0.293128 1 C s 7 -0.270653 1 C px 2 -0.216322 1 C s Vector 17 Occ=0.000000D+00 E= 1.108051D+00 MO Center= -5.6D-01, 1.4D-01, 5.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.157199 2 N py 13 -1.011456 2 N py 8 -0.455506 1 C py 16 0.264320 2 N px 12 -0.231031 2 N px center of mass -------------- x = -0.10780781 y = 0.04599238 z = -0.40628446 moments of inertia (a.u.) ------------------ 13.393221766408 6.098313654478 11.943890663410 6.098313654478 38.232354688393 -2.829464355925 11.943890663410 -2.829464355925 27.672899919353 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.023045 0.739078 0.739078 -1.455111 1 0 1 0 -0.010959 -0.315888 -0.315888 0.620818 1 0 0 1 -0.673371 3.139670 3.139670 -6.952711 2 2 0 0 -10.134385 -11.708848 -11.708848 13.283310 2 1 1 0 0.312693 1.714196 1.714196 -3.115700 2 1 0 1 0.839724 3.108916 3.108916 -5.378108 2 0 2 0 -8.872314 -4.804609 -4.804609 0.736903 2 0 1 1 -0.188387 -0.675246 -0.675246 1.162106 2 0 0 2 -6.419646 -9.483165 -9.483165 12.546685 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.973308 -0.204195 -0.789704 0.042179 -0.009153 0.056876 2 N -1.041931 0.263691 0.105660 -0.002469 0.000334 -0.027190 3 H -0.001447 0.000151 -2.954106 -0.039710 0.008819 -0.029686 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.816150 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 468.7 Time prior to 1st pass: 468.7 #quartets = 3.073D+03 #integrals = 2.271D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300102 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600420 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8005605952 -1.16D+02 2.62D-03 1.88D-03 469.0 d= 0,ls=0.0,diis 2 -92.8009929165 -4.32D-04 3.66D-04 4.00D-05 469.0 d= 0,ls=0.0,diis 3 -92.8009938527 -9.36D-07 2.89D-04 6.05D-05 469.1 d= 0,ls=0.0,diis 4 -92.8009987851 -4.93D-06 1.12D-04 1.96D-05 469.2 d= 0,ls=0.0,diis 5 -92.8010009381 -2.15D-06 2.03D-05 2.19D-07 469.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8010009717 -3.36D-08 5.50D-06 7.92D-09 469.2 d= 0,ls=0.0,diis 7 -92.8010009735 -1.89D-09 1.06D-06 1.45D-10 469.3 Total DFT energy = -92.801000973545 One electron energy = -170.292860886481 Coulomb energy = 66.837499677740 Exchange-Corr. energy = -12.456497097324 Nuclear repulsion energy = 23.110857332521 Numeric. integr. density = 13.999999428429 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431889D+01 MO Center= -5.6D-01, 1.3D-01, -5.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984663 2 N s Vector 2 Occ=2.000000D+00 E=-1.019642D+01 MO Center= 5.8D-01, -1.3D-01, -3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984842 1 C s Vector 3 Occ=2.000000D+00 E=-9.857953D-01 MO Center= -1.2D-01, 3.2D-02, -2.4D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.534138 2 N s 3 -0.199043 1 C px 10 -0.189729 2 N s 11 0.188094 2 N s 12 0.175161 2 N px 2 0.166489 1 C s Vector 4 Occ=2.000000D+00 E=-5.028087D-01 MO Center= 4.7D-02, -7.1D-03, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.480198 2 N s 6 -0.342782 1 C s 5 0.260505 1 C pz 19 -0.235570 3 H s 20 -0.226890 3 H s 14 0.201382 2 N pz 9 0.176936 1 C pz 18 0.164799 2 N pz Vector 5 Occ=2.000000D+00 E=-4.313277D-01 MO Center= -3.7D-01, 9.1D-02, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532927 2 N s 6 -0.445797 1 C s 12 -0.327227 2 N px 16 -0.249296 2 N px 5 -0.169407 1 C pz 20 0.168302 3 H s 2 -0.156527 1 C s Vector 6 Occ=2.000000D+00 E=-3.762679D-01 MO Center= -1.2D-01, 3.3D-02, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.396139 2 N py 17 0.383165 2 N py 4 0.316381 1 C py 8 0.277290 1 C py Vector 7 Occ=2.000000D+00 E=-3.253149D-01 MO Center= 3.2D-01, -6.8D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.576717 1 C s 3 0.380336 1 C px 12 -0.269256 2 N px 16 -0.259911 2 N px 18 0.249204 2 N pz 14 0.229487 2 N pz 7 0.179234 1 C px Vector 8 Occ=0.000000D+00 E=-8.937956D-02 MO Center= -1.4D-01, 3.6D-02, -7.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.673030 3 H s 18 0.529499 2 N pz 6 -0.421762 1 C s 14 0.402318 2 N pz 19 0.252932 3 H s Vector 9 Occ=0.000000D+00 E= 1.226566D-02 MO Center= 1.8D-01, -3.5D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.639848 1 C py 17 -0.556498 2 N py 4 0.416856 1 C py 13 -0.373217 2 N py Vector 10 Occ=0.000000D+00 E= 4.383835D-02 MO Center= 2.7D-01, -5.8D-02, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.962239 3 H s 9 0.866762 1 C pz 5 0.456696 1 C pz 6 -0.447840 1 C s 18 -0.316148 2 N pz 7 0.191608 1 C px 14 -0.168005 2 N pz Vector 11 Occ=0.000000D+00 E= 3.698076D-01 MO Center= 6.4D-01, -1.4D-01, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.281528 1 C s 15 -2.249126 2 N s 7 -1.977382 1 C px 16 -1.096996 2 N px 20 -0.642978 3 H s 8 0.455786 1 C py 9 0.371154 1 C pz 17 0.252876 2 N py 12 -0.211120 2 N px 18 0.210609 2 N pz Vector 12 Occ=0.000000D+00 E= 7.033316D-01 MO Center= 6.3D-01, -1.4D-01, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039007 1 C py 4 1.020385 1 C py 7 -0.238711 1 C px 3 0.234432 1 C px Vector 13 Occ=0.000000D+00 E= 7.408904D-01 MO Center= 6.3D-01, -1.4D-01, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.165513 1 C pz 20 0.955086 3 H s 5 -0.878686 1 C pz 7 0.493648 1 C px 3 -0.477492 1 C px 19 -0.370449 3 H s 16 -0.174821 2 N px Vector 14 Occ=0.000000D+00 E= 7.920768D-01 MO Center= 2.7D-01, -5.7D-02, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.907880 1 C px 6 -0.848977 1 C s 16 0.825812 2 N px 15 0.642310 2 N s 5 -0.586411 1 C pz 9 0.532844 1 C pz 18 -0.373188 2 N pz 19 0.320912 3 H s 4 -0.210929 1 C py 17 -0.191222 2 N py Vector 15 Occ=0.000000D+00 E= 8.377010D-01 MO Center= 2.4D-01, -5.4D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.114692 3 H s 20 -1.013748 3 H s 7 0.724514 1 C px 15 0.525687 2 N s 3 -0.451322 1 C px 18 -0.352495 2 N pz 12 -0.195921 2 N px 9 0.167617 1 C pz 8 -0.165786 1 C py 14 0.163721 2 N pz Vector 16 Occ=0.000000D+00 E= 1.085018D+00 MO Center= -5.0D-01, 1.2D-01, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.007309 2 N pz 14 0.938666 2 N pz 2 0.532118 1 C s 6 -0.431710 1 C s 16 -0.413555 2 N px 9 0.378705 1 C pz 12 0.277591 2 N px Vector 17 Occ=0.000000D+00 E= 1.101148D+00 MO Center= -5.6D-01, 1.4D-01, -5.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.154450 2 N py 13 -1.009909 2 N py 8 -0.456507 1 C py 16 0.265231 2 N px 12 -0.232023 2 N px center of mass -------------- x = -0.06332962 y = 0.02443251 z = -0.45384121 moments of inertia (a.u.) ------------------ 10.131709763685 6.885003319951 7.883171565769 6.885003319951 38.372738147705 -1.845315954829 7.883171565769 -1.845315954829 31.419438137441 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.015497 0.419457 0.419457 -0.854411 1 0 1 0 0.001019 -0.164338 -0.164338 0.329694 1 0 0 1 -0.635401 3.479597 3.479597 -7.594595 2 2 0 0 -10.578103 -12.772835 -12.772835 14.967568 2 1 1 0 0.388287 1.925637 1.925637 -3.462986 2 1 0 1 0.631861 2.091629 2.091629 -3.551397 2 0 2 0 -8.988037 -4.895301 -4.895301 0.802565 2 0 1 1 -0.141889 -0.457249 -0.457249 0.772610 2 0 0 2 -6.219225 -8.800495 -8.800495 11.381765 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.091206 -0.241632 -0.656445 0.027392 -0.006108 0.046232 2 N -1.057165 0.254180 -0.100282 -0.001736 0.000370 -0.007070 3 H -0.001490 0.000227 -2.953955 -0.025656 0.005738 -0.039163 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.801001 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 469.6 Time prior to 1st pass: 469.6 #quartets = 3.074D+03 #integrals = 2.268D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300100 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600409 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7940126230 -1.16D+02 2.76D-03 1.95D-03 469.8 d= 0,ls=0.0,diis 2 -92.7944779012 -4.65D-04 2.89D-04 3.65D-05 469.8 d= 0,ls=0.0,diis 3 -92.7944850153 -7.11D-06 1.09D-04 4.87D-06 469.9 d= 0,ls=0.0,diis 4 -92.7944856488 -6.33D-07 3.75D-05 5.80D-07 469.9 d= 0,ls=0.0,diis 5 -92.7944857457 -9.69D-08 1.24D-05 4.26D-08 470.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.7944857482 -2.49D-09 5.42D-06 4.56D-08 470.0 d= 0,ls=0.0,diis 7 -92.7944857532 -4.99D-09 1.76D-06 4.55D-10 470.0 Total DFT energy = -92.794485753172 One electron energy = -169.981768905911 Coulomb energy = 66.664543476342 Exchange-Corr. energy = -12.445902797084 Nuclear repulsion energy = 22.968642473481 Numeric. integr. density = 13.999999667081 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432255D+01 MO Center= -5.3D-01, 1.3D-01, -1.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984634 2 N s Vector 2 Occ=2.000000D+00 E=-1.020143D+01 MO Center= 6.4D-01, -1.4D-01, -2.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984808 1 C s Vector 3 Occ=2.000000D+00 E=-9.913478D-01 MO Center= -7.8D-02, 2.3D-02, -2.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543555 2 N s 3 -0.198927 1 C px 10 -0.190318 2 N s 11 0.186456 2 N s 12 0.179631 2 N px 2 0.162649 1 C s Vector 4 Occ=2.000000D+00 E=-4.864243D-01 MO Center= 2.1D-02, -1.2D-03, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.378561 2 N s 20 -0.263258 3 H s 5 0.259486 1 C pz 14 0.257882 2 N pz 19 -0.236824 3 H s 18 0.228906 2 N pz 6 -0.216707 1 C s 9 0.183816 1 C pz Vector 5 Occ=2.000000D+00 E=-4.471229D-01 MO Center= -3.4D-01, 8.4D-02, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.615354 2 N s 6 -0.524397 1 C s 12 -0.307447 2 N px 16 -0.215187 2 N px 2 -0.176057 1 C s Vector 6 Occ=2.000000D+00 E=-3.773503D-01 MO Center= -8.8D-02, 2.6D-02, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.398573 2 N py 17 0.391230 2 N py 4 0.311903 1 C py 8 0.271649 1 C py Vector 7 Occ=2.000000D+00 E=-3.206065D-01 MO Center= 4.5D-01, -9.9D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.634653 1 C s 3 0.385120 1 C px 12 -0.300956 2 N px 16 -0.301667 2 N px 7 0.170202 1 C px 18 0.170293 2 N pz Vector 8 Occ=0.000000D+00 E=-7.549692D-02 MO Center= -1.5D-01, 3.8D-02, -9.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.813797 3 H s 18 0.541605 2 N pz 14 0.395144 2 N pz 6 -0.340131 1 C s 19 0.269237 3 H s 15 -0.239698 2 N s Vector 9 Occ=0.000000D+00 E= 7.700959D-03 MO Center= 3.7D-01, -8.0D-02, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.800606 1 C pz 20 0.650391 3 H s 5 0.478223 1 C pz 18 -0.358269 2 N pz 6 -0.277265 1 C s 14 -0.217994 2 N pz Vector 10 Occ=0.000000D+00 E= 9.369739D-03 MO Center= 2.4D-01, -4.9D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.633953 1 C py 17 -0.546611 2 N py 4 0.424169 1 C py 13 -0.369788 2 N py Vector 11 Occ=0.000000D+00 E= 3.770963D-01 MO Center= 6.8D-01, -1.5D-01, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.198330 1 C s 15 -2.205050 2 N s 7 -2.007572 1 C px 16 -1.137484 2 N px 20 -0.557928 3 H s 8 0.461437 1 C py 17 0.261260 2 N py 12 -0.228248 2 N px Vector 12 Occ=0.000000D+00 E= 7.046403D-01 MO Center= 6.9D-01, -1.5D-01, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039527 1 C py 4 1.018740 1 C py 7 -0.238686 1 C px 3 0.233913 1 C px Vector 13 Occ=0.000000D+00 E= 7.249626D-01 MO Center= 3.9D-01, -8.7D-02, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.141544 3 H s 9 0.942194 1 C pz 5 -0.710389 1 C pz 19 -0.641849 3 H s 3 -0.513762 1 C px 7 0.357910 1 C px 16 -0.354564 2 N px 15 -0.276195 2 N s Vector 14 Occ=0.000000D+00 E= 7.608763D-01 MO Center= 4.6D-01, -1.0D-01, -4.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.840301 1 C pz 5 0.766240 1 C pz 3 -0.662467 1 C px 16 -0.642504 2 N px 6 0.566761 1 C s 15 -0.533977 2 N s 19 -0.442344 3 H s 18 0.291550 2 N pz 20 0.185593 3 H s 2 0.155533 1 C s Vector 15 Occ=0.000000D+00 E= 8.419144D-01 MO Center= 4.3D-01, -9.5D-02, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.887791 3 H s 20 -0.862890 3 H s 3 -0.754838 1 C px 7 0.671710 1 C px 6 0.348249 1 C s 18 -0.300700 2 N pz 15 0.275908 2 N s 12 -0.240681 2 N px 14 0.205599 2 N pz 9 0.197236 1 C pz Vector 16 Occ=0.000000D+00 E= 1.083531D+00 MO Center= -3.0D-01, 7.5D-02, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.935193 2 N pz 14 -0.864250 2 N pz 2 -0.816148 1 C s 6 0.656060 1 C s 9 -0.346163 1 C pz 16 0.344810 2 N px 12 -0.197430 2 N px 20 -0.178474 3 H s 19 0.170831 3 H s Vector 17 Occ=0.000000D+00 E= 1.096279D+00 MO Center= -5.3D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151490 2 N py 13 -1.009432 2 N py 8 -0.456459 1 C py 16 0.264391 2 N px 12 -0.231774 2 N px center of mass -------------- x = 0.02010646 y = 0.00524800 z = -0.48913500 moments of inertia (a.u.) ------------------ 8.379236050948 7.340672200141 3.197018146309 7.340672200141 38.603934733055 -0.761347164523 3.197018146309 -0.761347164523 33.601901736518 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.036162 -0.153959 -0.153959 0.271755 1 0 1 0 0.005729 -0.032496 -0.032496 0.070721 1 0 0 1 -0.631189 3.719805 3.719805 -8.070798 2 2 0 0 -10.908249 -13.434407 -13.434407 15.960565 2 1 1 0 0.447080 2.057810 2.057810 -3.668539 2 1 0 1 0.326023 1.026931 1.026931 -1.727840 2 0 2 0 -9.067926 -4.956255 -4.956255 0.844583 2 0 1 1 -0.070422 -0.207949 -0.207949 0.345476 2 0 0 2 -6.040928 -8.472572 -8.472572 10.904216 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.217705 -0.269842 -0.515709 0.011934 -0.002631 0.026856 2 N -1.004541 0.241334 -0.288989 -0.005745 0.001396 0.018950 3 H -0.002687 0.000434 -2.953621 -0.006189 0.001234 -0.045805 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 10 energy= -92.794486 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 470.2 Time prior to 1st pass: 470.2 #quartets = 3.038D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300100 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600409 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7974568973 -1.16D+02 2.81D-03 1.96D-03 470.5 d= 0,ls=0.0,diis 2 -92.7979315207 -4.75D-04 3.83D-04 4.90D-05 470.5 d= 0,ls=0.0,diis 3 -92.7979329656 -1.44D-06 2.79D-04 7.10D-05 470.6 d= 0,ls=0.0,diis 4 -92.7979390566 -6.09D-06 1.10D-04 1.39D-05 470.6 d= 0,ls=0.0,diis 5 -92.7979406252 -1.57D-06 2.31D-05 2.79D-07 470.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7979406679 -4.27D-08 5.75D-06 9.00D-09 470.7 d= 0,ls=0.0,diis 7 -92.7979406700 -2.10D-09 1.29D-06 1.87D-10 470.7 Total DFT energy = -92.797940669970 One electron energy = -169.869912493554 Coulomb energy = 66.606863429881 Exchange-Corr. energy = -12.446594709050 Nuclear repulsion energy = 22.911703102753 Numeric. integr. density = 13.999999087526 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432068D+01 MO Center= -4.9D-01, 1.2D-01, -2.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984652 2 N s Vector 2 Occ=2.000000D+00 E=-1.020555D+01 MO Center= 7.0D-01, -1.5D-01, -1.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984760 1 C s Vector 3 Occ=2.000000D+00 E=-9.929021D-01 MO Center= -3.6D-02, 1.3D-02, -3.2D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.553943 2 N s 3 -0.193899 1 C px 10 -0.191332 2 N s 11 0.184995 2 N s 12 0.180411 2 N px 2 0.159215 1 C s Vector 4 Occ=2.000000D+00 E=-4.849995D-01 MO Center= -8.9D-02, 2.4D-02, -6.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.314057 2 N pz 20 -0.298062 3 H s 18 0.284876 2 N pz 19 -0.234642 3 H s 5 0.220650 1 C pz 6 0.153222 1 C s Vector 5 Occ=2.000000D+00 E=-4.511554D-01 MO Center= -2.0D-01, 5.0D-02, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.710145 2 N s 6 -0.548984 1 C s 12 -0.258415 2 N px 16 -0.178614 2 N px 2 -0.168834 1 C s 10 -0.157918 2 N s Vector 6 Occ=2.000000D+00 E=-3.765032D-01 MO Center= -4.9D-02, 1.6D-02, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.398465 2 N py 17 0.396579 2 N py 4 0.310098 1 C py 8 0.268735 1 C py Vector 7 Occ=2.000000D+00 E=-3.175268D-01 MO Center= 5.4D-01, -1.2D-01, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.659438 1 C s 3 0.382422 1 C px 16 -0.321340 2 N px 12 -0.315343 2 N px 7 0.166299 1 C px Vector 8 Occ=0.000000D+00 E=-5.629811D-02 MO Center= -3.8D-03, 2.0D-03, -1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.996657 3 H s 18 0.409976 2 N pz 15 -0.369308 2 N s 9 0.300370 1 C pz 19 0.289538 3 H s 6 -0.283774 1 C s 14 0.280310 2 N pz 5 0.213898 1 C pz Vector 9 Occ=0.000000D+00 E=-1.240480D-02 MO Center= 3.3D-01, -6.9D-02, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.689609 1 C pz 18 -0.536073 2 N pz 5 0.438896 1 C pz 14 -0.347938 2 N pz Vector 10 Occ=0.000000D+00 E= 7.709313D-03 MO Center= 2.9D-01, -6.2D-02, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.628852 1 C py 17 -0.542011 2 N py 4 0.429127 1 C py 13 -0.366819 2 N py Vector 11 Occ=0.000000D+00 E= 3.805598D-01 MO Center= 7.1D-01, -1.6D-01, -1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.162771 2 N s 6 2.107335 1 C s 7 -1.982299 1 C px 16 -1.142146 2 N px 8 0.454336 1 C py 20 -0.432545 3 H s 17 0.261425 2 N py 12 -0.230941 2 N px 18 -0.171084 2 N pz Vector 12 Occ=0.000000D+00 E= 7.059439D-01 MO Center= 7.5D-01, -1.7D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.040796 1 C py 4 1.017299 1 C py 7 -0.238797 1 C px 3 0.233406 1 C px Vector 13 Occ=0.000000D+00 E= 7.078103D-01 MO Center= 2.6D-01, -5.7D-02, -8.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.190646 3 H s 19 -0.776170 3 H s 9 0.633521 1 C pz 3 -0.623421 1 C px 5 -0.464313 1 C pz 16 -0.447224 2 N px 7 0.428091 1 C px 15 -0.308437 2 N s Vector 14 Occ=0.000000D+00 E= 7.423683D-01 MO Center= 6.9D-01, -1.5D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.063109 1 C pz 5 -0.919627 1 C pz 3 0.504384 1 C px 16 0.386459 2 N px 6 -0.345851 1 C s 15 0.288162 2 N s 19 0.234566 3 H s 18 -0.160975 2 N pz Vector 15 Occ=0.000000D+00 E= 8.569828D-01 MO Center= 4.2D-01, -9.2D-02, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.853049 3 H s 19 -0.822412 3 H s 3 0.789386 1 C px 7 -0.545243 1 C px 6 -0.451887 1 C s 18 0.344347 2 N pz 12 0.293236 2 N px 14 -0.239147 2 N pz 5 0.213555 1 C pz 9 -0.200070 1 C pz Vector 16 Occ=0.000000D+00 E= 1.083394D+00 MO Center= -3.4D-02, 1.3D-02, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.053023 1 C s 6 -0.909878 1 C s 18 -0.847794 2 N pz 14 0.764646 2 N pz 9 0.306482 1 C pz 20 0.195671 3 H s 16 -0.193724 2 N px 19 -0.192587 3 H s Vector 17 Occ=0.000000D+00 E= 1.094151D+00 MO Center= -4.9D-01, 1.2D-01, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.148052 2 N py 13 -1.010090 2 N py 8 -0.454638 1 C py 16 0.263402 2 N px 12 -0.231749 2 N px center of mass -------------- x = 0.10356395 y = -0.01488391 z = -0.51686505 moments of inertia (a.u.) ------------------ 8.011822769954 7.460110751529 -1.940872185375 7.460110751529 38.847555467674 0.422255010482 -1.940872185375 0.422255010482 34.255892886452 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.022183 -0.710210 -0.710210 1.398238 1 0 1 0 0.002696 0.101821 0.101821 -0.200945 1 0 0 1 -0.653867 3.895582 3.895582 -8.445032 2 2 0 0 -11.062881 -13.739663 -13.739663 16.416445 2 1 1 0 0.476294 2.113426 2.113426 -3.750559 2 1 0 1 -0.058399 -0.155368 -0.155368 0.252336 2 0 2 0 -9.094170 -4.976064 -4.976064 0.857957 2 0 1 1 0.017656 0.062967 0.062967 -0.108278 2 0 0 2 -5.896596 -8.491490 -8.491490 11.086383 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.316026 -0.292496 -0.360505 0.003425 -0.000761 0.006725 2 N -0.927738 0.221886 -0.475479 -0.016040 0.003837 0.043003 3 H -0.003757 0.000825 -2.953648 0.012615 -0.003076 -0.049728 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 11 energy= -92.797941 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 471.0 Time prior to 1st pass: 471.0 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300098 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600399 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8090679328 -1.16D+02 2.76D-03 1.90D-03 471.5 d= 0,ls=0.0,diis 2 -92.8095216337 -4.54D-04 5.81D-04 8.38D-05 471.6 d= 0,ls=0.0,diis 3 -92.8095065207 1.51D-05 4.35D-04 2.57D-04 471.6 d= 0,ls=0.0,diis 4 -92.8095331513 -2.66D-05 9.81D-05 7.85D-06 471.6 d= 0,ls=0.0,diis 5 -92.8095341093 -9.58D-07 2.14D-05 2.32D-07 471.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8095341461 -3.68D-08 5.12D-06 7.17D-09 471.7 d= 0,ls=0.0,diis 7 -92.8095341478 -1.65D-09 1.18D-06 1.51D-10 471.8 Total DFT energy = -92.809534147787 One electron energy = -169.960112066709 Coulomb energy = 66.663730014119 Exchange-Corr. energy = -12.457011855255 Nuclear repulsion energy = 22.943859760058 Numeric. integr. density = 13.999998379400 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431469D+01 MO Center= -4.3D-01, 1.1D-01, -3.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984708 2 N s Vector 2 Occ=2.000000D+00 E=-1.020755D+01 MO Center= 7.3D-01, -1.6D-01, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984708 1 C s Vector 3 Occ=2.000000D+00 E=-9.902884D-01 MO Center= 1.1D-02, 3.8D-03, -3.6D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566375 2 N s 10 -0.193132 2 N s 3 -0.184418 1 C px 11 0.184304 2 N s 12 0.177104 2 N px 2 0.156139 1 C s 16 0.153153 2 N px Vector 4 Occ=2.000000D+00 E=-5.067781D-01 MO Center= -1.4D-01, 3.8D-02, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.317011 2 N pz 6 0.314041 1 C s 18 0.271812 2 N pz 20 -0.266405 3 H s 15 -0.237286 2 N s 19 -0.221432 3 H s 12 0.160391 2 N px Vector 5 Occ=2.000000D+00 E=-4.363218D-01 MO Center= -8.5D-02, 2.6D-02, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.640166 2 N s 6 -0.464088 1 C s 12 -0.232099 2 N px 16 -0.181146 2 N px Vector 6 Occ=2.000000D+00 E=-3.741141D-01 MO Center= -4.0D-03, 7.8D-03, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.401260 2 N py 13 0.397562 2 N py 4 0.308803 1 C py 8 0.265885 1 C py Vector 7 Occ=2.000000D+00 E=-3.154725D-01 MO Center= 6.1D-01, -1.3D-01, -5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.671087 1 C s 3 0.367583 1 C px 16 -0.325148 2 N px 12 -0.314693 2 N px 7 0.158588 1 C px Vector 8 Occ=0.000000D+00 E=-5.654420D-02 MO Center= 3.6D-01, -7.9D-02, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.812859 3 H s 9 0.568045 1 C pz 5 0.413980 1 C pz 15 -0.368365 2 N s 19 0.251067 3 H s 6 -0.195360 1 C s Vector 9 Occ=0.000000D+00 E= 6.972274D-03 MO Center= 7.2D-02, -1.2D-02, -6.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.688701 2 N pz 20 0.660866 3 H s 9 -0.425668 1 C pz 14 0.423528 2 N pz 15 -0.379494 2 N s 5 -0.246219 1 C pz 16 -0.169954 2 N px Vector 10 Occ=0.000000D+00 E= 7.450461D-03 MO Center= 3.4D-01, -7.1D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.626379 1 C py 17 -0.540736 2 N py 4 0.432265 1 C py 13 -0.362847 2 N py Vector 11 Occ=0.000000D+00 E= 3.819352D-01 MO Center= 7.2D-01, -1.6D-01, -5.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.118064 2 N s 6 2.031496 1 C s 7 -1.913554 1 C px 16 -1.108908 2 N px 8 0.439108 1 C py 9 -0.371933 1 C pz 18 -0.362150 2 N pz 20 -0.329849 3 H s 17 0.253694 2 N py 12 -0.218469 2 N px Vector 12 Occ=0.000000D+00 E= 7.032766D-01 MO Center= 3.0D-01, -6.4D-02, -8.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.105050 3 H s 19 -0.765671 3 H s 3 -0.678913 1 C px 7 0.550446 1 C px 9 0.542084 1 C pz 16 -0.415895 2 N px 5 -0.397797 1 C pz 15 -0.208371 2 N s 4 0.154396 1 C py Vector 13 Occ=0.000000D+00 E= 7.081728D-01 MO Center= 7.8D-01, -1.7D-01, -9.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.041874 1 C py 4 1.016134 1 C py 7 -0.240146 1 C px 3 0.234213 1 C px Vector 14 Occ=0.000000D+00 E= 7.340865D-01 MO Center= 7.6D-01, -1.7D-01, -4.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.083055 1 C pz 5 -0.938200 1 C pz 3 0.478584 1 C px 16 0.241755 2 N px 7 -0.229242 1 C px 6 -0.219965 1 C s 20 0.164537 3 H s Vector 15 Occ=0.000000D+00 E= 8.762785D-01 MO Center= 3.4D-01, -7.4D-02, -7.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.910389 3 H s 19 0.837842 3 H s 3 -0.745993 1 C px 6 0.502127 1 C s 7 0.401643 1 C px 18 -0.383960 2 N pz 12 -0.351999 2 N px 5 -0.269825 1 C pz 14 0.254510 2 N pz 16 -0.185277 2 N px Vector 16 Occ=0.000000D+00 E= 1.082839D+00 MO Center= 2.2D-01, -4.3D-02, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.221893 1 C s 6 -1.120747 1 C s 18 -0.741001 2 N pz 14 0.644801 2 N pz 9 0.272369 1 C pz 19 -0.208111 3 H s 20 0.193792 3 H s 15 0.177246 2 N s Vector 17 Occ=0.000000D+00 E= 1.093706D+00 MO Center= -4.3D-01, 1.1D-01, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.144239 2 N py 13 -1.011365 2 N py 8 -0.451572 1 C py 16 0.263737 2 N px 12 -0.233111 2 N px center of mass -------------- x = 0.19170187 y = -0.03150408 z = -0.53327887 moments of inertia (a.u.) ------------------ 9.137632004163 7.248866202020 -7.005995461049 7.248866202020 39.084037529778 1.575562556837 -7.005995461049 1.575562556837 33.271491154986 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000884 -1.293558 -1.293558 2.588000 1 0 1 0 -0.003875 0.210702 0.210702 -0.425278 1 0 0 1 -0.698276 3.984098 3.984098 -8.666473 2 2 0 0 -11.013734 -13.656752 -13.656752 16.299771 2 1 1 0 0.471237 2.088492 2.088492 -3.705747 2 1 0 1 -0.450101 -1.289171 -1.289171 2.128241 2 0 2 0 -9.067170 -4.955892 -4.955892 0.844614 2 0 1 1 0.109486 0.335833 0.335833 -0.562181 2 0 0 2 -5.809155 -8.857449 -8.857449 11.905742 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.389555 -0.305820 -0.194071 0.004962 -0.001187 -0.008166 2 N -0.820677 0.201231 -0.649762 -0.031367 0.007534 0.057826 3 H -0.004594 0.001022 -2.953714 0.026405 -0.006347 -0.049660 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.809534 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 472.0 Time prior to 1st pass: 472.0 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300098 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600399 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8252822539 -1.16D+02 2.61D-03 1.75D-03 472.4 d= 0,ls=0.0,diis 2 -92.8256829958 -4.01D-04 7.53D-04 1.31D-04 472.4 d= 0,ls=0.0,diis 3 -92.8256487712 3.42D-05 5.63D-04 4.73D-04 472.5 d= 0,ls=0.0,diis 4 -92.8256988900 -5.01D-05 9.90D-05 6.91D-06 472.5 d= 0,ls=0.0,diis 5 -92.8256997858 -8.96D-07 1.98D-05 2.01D-07 472.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8256998183 -3.24D-08 4.29D-06 4.87D-09 472.6 d= 0,ls=0.0,diis 7 -92.8256998194 -1.12D-09 9.61D-07 9.54D-11 472.6 Total DFT energy = -92.825699819376 One electron energy = -170.188474640695 Coulomb energy = 66.797050346274 Exchange-Corr. energy = -12.474016837334 Nuclear repulsion energy = 23.039741312378 Numeric. integr. density = 14.000000113563 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430750D+01 MO Center= -3.6D-01, 9.6D-02, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984761 2 N s Vector 2 Occ=2.000000D+00 E=-1.020648D+01 MO Center= 7.6D-01, -1.6D-01, -7.3D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984658 1 C s Vector 3 Occ=2.000000D+00 E=-9.840954D-01 MO Center= 5.9D-02, -2.6D-03, -3.9D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580577 2 N s 10 -0.195962 2 N s 11 0.185252 2 N s 3 -0.171133 1 C px 12 0.169437 2 N px 2 0.153368 1 C s 16 0.151134 2 N px Vector 4 Occ=2.000000D+00 E=-5.363365D-01 MO Center= -1.3D-01, 3.8D-02, -6.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.334032 1 C s 14 0.329769 2 N pz 15 -0.268986 2 N s 18 0.263553 2 N pz 20 -0.235461 3 H s 19 -0.229388 3 H s Vector 5 Occ=2.000000D+00 E=-4.193945D-01 MO Center= -2.8D-02, 1.8D-02, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.576848 2 N s 6 -0.413645 1 C s 12 -0.246029 2 N px 16 -0.215225 2 N px 14 0.169188 2 N pz 18 0.158777 2 N pz 5 0.152958 1 C pz Vector 6 Occ=2.000000D+00 E=-3.710246D-01 MO Center= 4.0D-02, 2.9D-03, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.407448 2 N py 13 0.397971 2 N py 4 0.305426 1 C py 8 0.260143 1 C py Vector 7 Occ=2.000000D+00 E=-3.136521D-01 MO Center= 6.6D-01, -1.4D-01, 4.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688759 1 C s 3 0.336794 1 C px 16 -0.319838 2 N px 12 -0.302271 2 N px 5 0.199873 1 C pz Vector 8 Occ=0.000000D+00 E=-6.240700D-02 MO Center= 4.5D-01, -9.6D-02, -4.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.625861 3 H s 9 0.575200 1 C pz 5 0.424952 1 C pz 15 -0.369430 2 N s 19 0.223787 3 H s 3 -0.175565 1 C px 7 -0.172977 1 C px 16 0.154082 2 N px Vector 9 Occ=0.000000D+00 E= 8.358993D-03 MO Center= 3.9D-01, -7.8D-02, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.627515 1 C py 17 -0.539309 2 N py 4 0.434567 1 C py 13 -0.356527 2 N py Vector 10 Occ=0.000000D+00 E= 4.529618D-02 MO Center= 7.2D-02, -1.2D-02, -1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.978974 3 H s 18 0.707140 2 N pz 15 -0.601457 2 N s 14 0.394183 2 N pz 9 -0.344266 1 C pz 16 -0.222207 2 N px 5 -0.166091 1 C pz Vector 11 Occ=0.000000D+00 E= 3.846828D-01 MO Center= 7.2D-01, -1.5D-01, 3.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.070140 2 N s 6 1.989751 1 C s 7 -1.824154 1 C px 16 -1.044644 2 N px 9 -0.615195 1 C pz 18 -0.555199 2 N pz 8 0.422258 1 C py 20 -0.298674 3 H s 17 0.239870 2 N py 12 -0.195432 2 N px Vector 12 Occ=0.000000D+00 E= 7.121549D-01 MO Center= 8.1D-01, -1.7D-01, 1.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.041538 1 C py 4 1.014993 1 C py 7 -0.244466 1 C px 3 0.238235 1 C px Vector 13 Occ=0.000000D+00 E= 7.162964D-01 MO Center= 3.7D-01, -7.8D-02, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.937042 3 H s 19 -0.687976 3 H s 9 0.676607 1 C pz 3 -0.656677 1 C px 5 -0.547625 1 C pz 7 0.545595 1 C px 16 -0.376085 2 N px Vector 14 Occ=0.000000D+00 E= 7.308398D-01 MO Center= 7.8D-01, -1.7D-01, -6.6D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.962509 1 C pz 5 -0.853552 1 C pz 3 0.601502 1 C px 7 -0.426580 1 C px 16 0.212009 2 N px 19 0.187690 3 H s Vector 15 Occ=0.000000D+00 E= 8.948721D-01 MO Center= 2.5D-01, -5.3D-02, -9.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.973414 3 H s 19 0.903903 3 H s 3 -0.658344 1 C px 6 0.490945 1 C s 12 -0.400103 2 N px 18 -0.376731 2 N pz 5 -0.307996 1 C pz 7 0.276219 1 C px 14 0.249494 2 N pz 16 -0.155302 2 N px Vector 16 Occ=0.000000D+00 E= 1.084652D+00 MO Center= 4.1D-01, -8.2D-02, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.334222 1 C s 6 -1.253648 1 C s 18 -0.635688 2 N pz 14 0.517551 2 N pz 9 0.243931 1 C pz 15 0.227982 2 N s 19 -0.227579 3 H s 20 0.178396 3 H s Vector 17 Occ=0.000000D+00 E= 1.093367D+00 MO Center= -3.6D-01, 9.6D-02, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140035 2 N py 13 -1.012210 2 N py 8 -0.448094 1 C py 16 0.267583 2 N px 12 -0.237581 2 N px center of mass -------------- x = 0.28090263 y = -0.04286728 z = -0.53090042 moments of inertia (a.u.) ------------------ 11.705321316586 6.747605043436 -11.519760686683 6.747605043436 39.365196666193 2.606548684144 -11.519760686683 2.606548684144 30.777421595115 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.006222 -1.892967 -1.892967 3.792156 1 0 1 0 -0.008792 0.284952 0.284952 -0.578697 1 0 0 1 -0.764133 3.935101 3.935101 -8.634335 2 2 0 0 -10.781687 -13.227982 -13.227982 15.674276 2 1 1 0 0.434563 1.985401 1.985401 -3.536239 2 1 0 1 -0.789131 -2.270903 -2.270903 3.752676 2 0 2 0 -8.999136 -4.901645 -4.901645 0.804154 2 0 1 1 0.193464 0.595352 0.595352 -0.997239 2 0 0 2 -5.796691 -9.502455 -9.502455 13.208219 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.435401 -0.308883 -0.013347 0.014123 -0.003451 -0.014172 2 N -0.687854 0.181935 -0.800015 -0.047176 0.011630 0.058114 3 H -0.005271 0.001057 -2.954146 0.033053 -0.008180 -0.043942 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.825700 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 472.8 Time prior to 1st pass: 472.8 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300098 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600399 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8415549757 -1.16D+02 2.36D-03 1.48D-03 473.4 d= 0,ls=0.0,diis 2 -92.8418803534 -3.25D-04 8.00D-04 1.52D-04 473.4 d= 0,ls=0.0,diis 3 -92.8418399933 4.04D-05 6.01D-04 5.41D-04 473.5 d= 0,ls=0.0,diis 4 -92.8418974902 -5.75D-05 1.03D-04 7.60D-06 473.5 d= 0,ls=0.0,diis 5 -92.8418985037 -1.01D-06 1.73D-05 1.46D-07 473.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8418985276 -2.39D-08 3.48D-06 3.07D-09 473.6 d= 0,ls=0.0,diis 7 -92.8418985283 -7.26D-10 7.08D-07 5.00D-11 473.7 Total DFT energy = -92.841898528294 One electron energy = -170.510236338098 Coulomb energy = 66.979330791636 Exchange-Corr. energy = -12.493805803378 Nuclear repulsion energy = 23.182812821546 Numeric. integr. density = 13.999999762770 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430114D+01 MO Center= -2.9D-01, 8.5D-02, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984769 2 N s Vector 2 Occ=2.000000D+00 E=-1.020215D+01 MO Center= 7.5D-01, -1.6D-01, 1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984612 1 C s Vector 3 Occ=2.000000D+00 E=-9.758817D-01 MO Center= 9.7D-02, -7.0D-03, -4.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593366 2 N s 10 -0.199561 2 N s 11 0.188402 2 N s 12 0.157851 2 N px 3 -0.155395 1 C px 2 0.151632 1 C s Vector 4 Occ=2.000000D+00 E=-5.675638D-01 MO Center= -1.0D-01, 3.6D-02, -7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.345085 2 N pz 6 0.314389 1 C s 15 -0.264602 2 N s 18 0.259916 2 N pz 19 -0.241298 3 H s 20 -0.206127 3 H s 2 0.152765 1 C s Vector 5 Occ=2.000000D+00 E=-4.045855D-01 MO Center= 7.9D-03, 1.5D-02, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512500 2 N s 6 -0.369508 1 C s 12 -0.272964 2 N px 16 -0.259430 2 N px 14 0.174834 2 N pz 18 0.166408 2 N pz Vector 6 Occ=2.000000D+00 E=-3.684465D-01 MO Center= 7.0D-02, 9.7D-04, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.415061 2 N py 13 0.400527 2 N py 4 0.299973 1 C py 8 0.250795 1 C py Vector 7 Occ=2.000000D+00 E=-3.117751D-01 MO Center= 7.0D-01, -1.4D-01, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.717105 1 C s 16 -0.305777 2 N px 3 0.290977 1 C px 12 -0.280466 2 N px 5 0.259516 1 C pz 9 0.152119 1 C pz Vector 8 Occ=0.000000D+00 E=-6.108345D-02 MO Center= 4.5D-01, -9.1D-02, -3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.536601 3 H s 9 0.531548 1 C pz 15 -0.390260 2 N s 5 0.385331 1 C pz 7 -0.251442 1 C px 3 -0.249647 1 C px 16 0.216210 2 N px 19 0.211416 3 H s 12 0.151078 2 N px Vector 9 Occ=0.000000D+00 E= 1.103666D-02 MO Center= 4.2D-01, -8.1D-02, -8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.633039 1 C py 17 -0.537501 2 N py 4 0.436454 1 C py 13 -0.348511 2 N py 7 0.152063 1 C px Vector 10 Occ=0.000000D+00 E= 7.946986D-02 MO Center= 1.1D-01, -2.3D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.175206 3 H s 15 -0.781890 2 N s 18 0.704017 2 N pz 14 0.357763 2 N pz 9 -0.341265 1 C pz 16 -0.264067 2 N px Vector 11 Occ=0.000000D+00 E= 3.915185D-01 MO Center= 7.2D-01, -1.5D-01, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.037755 2 N s 6 1.996011 1 C s 7 -1.727768 1 C px 16 -0.957730 2 N px 9 -0.880495 1 C pz 18 -0.746099 2 N pz 8 0.402591 1 C py 20 -0.340185 3 H s 17 0.219518 2 N py 14 -0.215864 2 N pz Vector 12 Occ=0.000000D+00 E= 7.176348D-01 MO Center= 8.0D-01, -1.7D-01, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.039881 1 C py 4 1.014072 1 C py 7 -0.249791 1 C px 3 0.243592 1 C px Vector 13 Occ=0.000000D+00 E= 7.282568D-01 MO Center= 7.6D-01, -1.6D-01, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.081894 1 C pz 5 0.985571 1 C pz 3 -0.342625 1 C px 20 -0.317664 3 H s 7 0.312539 1 C px Vector 14 Occ=0.000000D+00 E= 7.485939D-01 MO Center= 4.4D-01, -8.9D-02, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.901782 1 C px 7 -0.643920 1 C px 19 0.604047 3 H s 20 -0.583247 3 H s 16 0.458889 2 N px 5 0.277671 1 C pz 9 -0.261712 1 C pz 18 0.246020 2 N pz 6 -0.230297 1 C s 4 -0.212696 1 C py Vector 15 Occ=0.000000D+00 E= 9.009359D-01 MO Center= 1.5D-01, -3.0D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.014208 3 H s 19 1.009045 3 H s 3 -0.531983 1 C px 12 -0.409480 2 N px 6 0.395995 1 C s 5 -0.311671 1 C pz 18 -0.307167 2 N pz 14 0.231728 2 N pz 7 0.188688 1 C px Vector 16 Occ=0.000000D+00 E= 1.092722D+00 MO Center= -2.9D-01, 8.5D-02, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137240 2 N py 13 -1.012488 2 N py 8 -0.446704 1 C py 16 0.273177 2 N px 12 -0.243210 2 N px Vector 17 Occ=0.000000D+00 E= 1.094199D+00 MO Center= 5.3D-01, -1.1D-01, 5.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.439741 1 C s 6 -1.298332 1 C s 18 -0.535294 2 N pz 14 0.374021 2 N pz 19 -0.248250 3 H s 15 0.223912 2 N s 9 0.196310 1 C pz 20 0.164528 3 H s center of mass -------------- x = 0.34672920 y = -0.04901334 z = -0.49427263 moments of inertia (a.u.) ------------------ 15.637029054924 5.890427258424 -15.070577061038 5.890427258424 39.678523023998 3.418526254697 -15.070577061038 3.418526254697 26.774803610433 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.006805 -2.343666 -2.343666 4.680527 1 0 1 0 -0.010349 0.325675 0.325675 -0.661700 1 0 0 1 -0.848146 3.645754 3.645754 -8.139654 2 2 0 0 -10.409243 -12.368254 -12.368254 14.327265 2 1 1 0 0.366632 1.770614 1.770614 -3.174597 2 1 0 1 -1.034193 -3.131592 -3.131592 5.228991 2 0 2 0 -8.905855 -4.810794 -4.810794 0.715732 2 0 1 1 0.254921 0.819119 0.819119 -1.383318 2 0 0 2 -5.884232 -10.323954 -10.323954 14.763677 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.425476 -0.298364 0.197778 0.023051 -0.005692 -0.010983 2 N -0.552311 0.161070 -0.910264 -0.055068 0.013853 0.044270 3 H -0.006155 0.000997 -2.954474 0.032016 -0.008161 -0.033287 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 14 energy= -92.841899 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 473.9 Time prior to 1st pass: 473.9 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300096 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600389 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8548903078 -1.16D+02 2.08D-03 1.19D-03 474.4 d= 0,ls=0.0,diis 2 -92.8551472655 -2.57D-04 6.99D-04 1.16D-04 474.5 d= 0,ls=0.0,diis 3 -92.8551165368 3.07D-05 5.31D-04 4.13D-04 474.5 d= 0,ls=0.0,diis 4 -92.8551602036 -4.37D-05 9.63D-05 6.90D-06 474.5 d= 0,ls=0.0,diis 5 -92.8551611267 -9.23D-07 1.43D-05 9.60D-08 474.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8551611422 -1.55D-08 2.82D-06 2.04D-09 474.6 d= 0,ls=0.0,diis 7 -92.8551611427 -4.84D-10 4.77D-07 2.34D-11 474.7 Total DFT energy = -92.855161142696 One electron energy = -170.907450760780 Coulomb energy = 67.197829189887 Exchange-Corr. energy = -12.512739277196 Nuclear repulsion energy = 23.367199705394 Numeric. integr. density = 13.999999374726 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429665D+01 MO Center= -2.3D-01, 7.4D-02, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984732 2 N s Vector 2 Occ=2.000000D+00 E=-1.019525D+01 MO Center= 7.1D-01, -1.4D-01, 2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984573 1 C s Vector 3 Occ=2.000000D+00 E=-9.681062D-01 MO Center= 1.2D-01, -9.2D-03, -3.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601597 2 N s 10 -0.203154 2 N s 11 0.193102 2 N s 2 0.151701 1 C s Vector 4 Occ=2.000000D+00 E=-5.953948D-01 MO Center= -8.0D-02, 3.3D-02, -7.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.358621 2 N pz 6 0.281758 1 C s 18 0.260445 2 N pz 15 -0.255663 2 N s 19 -0.250408 3 H s 20 -0.182493 3 H s 2 0.150451 1 C s Vector 5 Occ=2.000000D+00 E=-3.929721D-01 MO Center= 2.4D-02, 1.6D-02, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.442514 2 N s 6 -0.319732 1 C s 12 -0.305776 2 N px 16 -0.306005 2 N px 3 -0.168789 1 C px 14 0.167257 2 N pz 18 0.161553 2 N pz Vector 6 Occ=2.000000D+00 E=-3.674912D-01 MO Center= 8.5D-02, 1.5D-03, -2.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.422280 2 N py 13 0.404465 2 N py 4 0.294117 1 C py 8 0.239181 1 C py Vector 7 Occ=2.000000D+00 E=-3.096727D-01 MO Center= 7.1D-01, -1.4D-01, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.751103 1 C s 5 0.303925 1 C pz 16 -0.279206 2 N px 12 -0.250095 2 N px 3 0.237987 1 C px 9 0.167233 1 C pz Vector 8 Occ=0.000000D+00 E=-5.229668D-02 MO Center= 4.0D-01, -7.6D-02, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.512247 3 H s 9 0.472570 1 C pz 15 -0.414222 2 N s 7 -0.323034 1 C px 5 0.321345 1 C pz 3 -0.312971 1 C px 16 0.272585 2 N px 19 0.203800 3 H s 12 0.184315 2 N px Vector 9 Occ=0.000000D+00 E= 1.611484D-02 MO Center= 4.3D-01, -7.8D-02, 4.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.642502 1 C py 17 -0.537139 2 N py 4 0.437646 1 C py 13 -0.340461 2 N py 7 0.157860 1 C px Vector 10 Occ=0.000000D+00 E= 1.015027D-01 MO Center= 1.4D-01, -2.9D-02, -1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.291126 3 H s 15 -0.902227 2 N s 18 0.686185 2 N pz 9 -0.353735 1 C pz 14 0.326442 2 N pz 16 -0.291365 2 N px 5 -0.151857 1 C pz Vector 11 Occ=0.000000D+00 E= 4.011132D-01 MO Center= 7.0D-01, -1.4D-01, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.044389 1 C s 15 -2.043693 2 N s 7 -1.610948 1 C px 9 -1.167628 1 C pz 18 -0.915227 2 N pz 16 -0.853102 2 N px 20 -0.405475 3 H s 8 0.375278 1 C py 14 -0.232860 2 N pz 17 0.193516 2 N py Vector 12 Occ=0.000000D+00 E= 7.235517D-01 MO Center= 7.5D-01, -1.5D-01, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.037197 1 C py 4 1.013222 1 C py 7 -0.254836 1 C px 3 0.248945 1 C px Vector 13 Occ=0.000000D+00 E= 7.283850D-01 MO Center= 7.3D-01, -1.5D-01, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.935468 1 C pz 5 0.909904 1 C pz 7 0.519135 1 C px 3 -0.511722 1 C px 18 0.155978 2 N pz Vector 14 Occ=0.000000D+00 E= 7.899214D-01 MO Center= 5.1D-01, -9.9D-02, 1.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.916800 1 C px 5 0.558517 1 C pz 16 0.552270 2 N px 6 -0.527102 1 C s 7 -0.516789 1 C px 18 0.457179 2 N pz 19 0.353814 3 H s 9 -0.319855 1 C pz 15 0.247606 2 N s 20 -0.217741 3 H s Vector 15 Occ=0.000000D+00 E= 8.858694D-01 MO Center= 3.8D-02, -5.1D-03, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.146340 3 H s 20 -1.044447 3 H s 12 -0.369170 2 N px 3 -0.310435 1 C px 14 0.231227 2 N pz 2 0.230005 1 C s 5 -0.192912 1 C pz 9 -0.172574 1 C pz 6 0.168767 1 C s 18 -0.160746 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092016D+00 MO Center= -2.3D-01, 7.4D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137370 2 N py 13 -1.012220 2 N py 8 -0.449857 1 C py 16 0.279445 2 N px 12 -0.248697 2 N px Vector 17 Occ=0.000000D+00 E= 1.107567D+00 MO Center= 1.8D-01, -1.8D-02, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.264860 1 C s 16 -0.849241 2 N px 6 -0.635355 1 C s 12 0.574259 2 N px 18 -0.392497 2 N pz 9 -0.219464 1 C pz 17 0.201754 2 N py 14 0.196902 2 N pz center of mass -------------- x = 0.37554126 y = -0.04850523 z = -0.42359415 moments of inertia (a.u.) ------------------ 20.509008714301 4.729256280503 -17.081241844870 4.729256280503 39.885301358617 3.855514237858 -17.081241844870 3.855514237858 21.564664893850 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.027157 -2.548072 -2.548072 5.068988 1 0 1 0 -0.009838 0.322480 0.322480 -0.654798 1 0 0 1 -0.939160 3.123063 3.123063 -7.185287 2 2 0 0 -9.974477 -11.057075 -11.057075 12.139673 2 1 1 0 0.280995 1.445773 1.445773 -2.610552 2 1 0 1 -1.148005 -3.774993 -3.774993 6.401981 2 0 2 0 -8.807609 -4.693224 -4.693224 0.578839 2 0 1 1 0.281143 0.966341 0.966341 -1.651540 2 0 0 2 -6.059174 -11.260183 -11.260183 16.461192 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.345234 -0.271756 0.429641 0.024063 -0.006002 -0.005113 2 N -0.427902 0.139247 -0.972586 -0.050686 0.012959 0.028796 3 H -0.007099 0.001010 -2.955026 0.026623 -0.006957 -0.023683 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.855161 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 474.9 Time prior to 1st pass: 474.9 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300096 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600389 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8647045103 -1.16D+02 1.76D-03 8.83D-04 475.1 d= 0,ls=0.0,diis 2 -92.8648919186 -1.87D-04 5.55D-04 7.29D-05 475.2 d= 0,ls=0.0,diis 3 -92.8648729229 1.90D-05 4.25D-04 2.60D-04 475.2 d= 0,ls=0.0,diis 4 -92.8649001107 -2.72D-05 8.11D-05 4.80D-06 475.3 d= 0,ls=0.0,diis 5 -92.8649007511 -6.40D-07 1.13D-05 6.17D-08 475.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.8649007608 -9.69D-09 2.26D-06 1.37D-09 475.3 d= 0,ls=0.0,diis 7 -92.8649007611 -3.20D-10 3.11D-07 1.08D-11 475.4 Total DFT energy = -92.864900761143 One electron energy = -171.260810039567 Coulomb energy = 67.389704969529 Exchange-Corr. energy = -12.527003154239 Nuclear repulsion energy = 23.533207463135 Numeric. integr. density = 13.999999313463 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429421D+01 MO Center= -1.8D-01, 6.2D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.018835D+01 MO Center= 6.2D-01, -1.2D-01, 3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984553 1 C s Vector 3 Occ=2.000000D+00 E=-9.615024D-01 MO Center= 1.2D-01, -8.9D-03, -3.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605655 2 N s 10 -0.206077 2 N s 11 0.197853 2 N s 2 0.152809 1 C s Vector 4 Occ=2.000000D+00 E=-6.171721D-01 MO Center= -7.0D-02, 3.0D-02, -8.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.369750 2 N pz 18 0.264579 2 N pz 19 -0.255587 3 H s 6 0.250432 1 C s 15 -0.250400 2 N s 20 -0.165315 3 H s Vector 5 Occ=2.000000D+00 E=-3.845448D-01 MO Center= 1.7D-02, 1.7D-02, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.369834 2 N s 16 0.348858 2 N px 12 0.339239 2 N px 6 0.266492 1 C s 3 0.196973 1 C px 7 0.164108 1 C px Vector 6 Occ=2.000000D+00 E=-3.675300D-01 MO Center= 7.4D-02, 3.3D-03, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.428342 2 N py 13 0.408572 2 N py 4 0.289189 1 C py 8 0.228361 1 C py Vector 7 Occ=2.000000D+00 E=-3.075781D-01 MO Center= 6.5D-01, -1.3D-01, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.780922 1 C s 5 0.332980 1 C pz 16 -0.241772 2 N px 12 -0.213485 2 N px 15 -0.207476 2 N s 3 0.183189 1 C px 9 0.174522 1 C pz Vector 8 Occ=0.000000D+00 E=-3.880171D-02 MO Center= 3.2D-01, -5.8D-02, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.520822 3 H s 15 -0.432888 2 N s 9 0.406034 1 C pz 7 -0.389185 1 C px 3 -0.361450 1 C px 16 0.322103 2 N px 5 0.244530 1 C pz 12 0.210534 2 N px 19 0.195882 3 H s Vector 9 Occ=0.000000D+00 E= 2.162440D-02 MO Center= 3.9D-01, -7.0D-02, 9.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.652481 1 C py 17 -0.537826 2 N py 4 0.438534 1 C py 13 -0.333805 2 N py 7 0.162202 1 C px Vector 10 Occ=0.000000D+00 E= 1.118179D-01 MO Center= 1.3D-01, -2.9D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.347546 3 H s 15 -0.962833 2 N s 18 0.659366 2 N pz 9 -0.343620 1 C pz 16 -0.311283 2 N px 14 0.300003 2 N pz 7 0.168957 1 C px 5 -0.165345 1 C pz Vector 11 Occ=0.000000D+00 E= 4.087354D-01 MO Center= 6.4D-01, -1.3D-01, 4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.100811 1 C s 15 -2.070972 2 N s 9 -1.459364 1 C pz 7 -1.432316 1 C px 18 -1.059531 2 N pz 16 -0.724627 2 N px 20 -0.454026 3 H s 8 0.331575 1 C py 14 -0.235110 2 N pz 17 0.162358 2 N py Vector 12 Occ=0.000000D+00 E= 7.270064D-01 MO Center= 6.3D-01, -1.3D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.860332 1 C pz 9 -0.785331 1 C pz 7 0.629479 1 C px 3 -0.576235 1 C px 18 0.196375 2 N pz 19 -0.181904 3 H s 8 -0.169655 1 C py 4 0.157678 1 C py Vector 13 Occ=0.000000D+00 E= 7.287987D-01 MO Center= 6.5D-01, -1.3D-01, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.034735 1 C py 4 1.012913 1 C py 7 -0.257223 1 C px 3 0.251799 1 C px Vector 14 Occ=0.000000D+00 E= 8.045730D-01 MO Center= 5.2D-01, -1.0D-01, -2.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.887189 1 C px 6 -0.638729 1 C s 5 0.621660 1 C pz 16 0.537868 2 N px 18 0.525741 2 N pz 20 0.499649 3 H s 7 -0.490322 1 C px 19 -0.383071 3 H s 15 0.323687 2 N s 4 -0.210117 1 C py Vector 15 Occ=0.000000D+00 E= 8.830831D-01 MO Center= 3.2D-02, 1.4D-03, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.111510 3 H s 20 -0.844177 3 H s 6 -0.461845 1 C s 2 0.357483 1 C s 9 -0.335904 1 C pz 12 -0.302759 2 N px 5 0.289048 1 C pz 14 0.283853 2 N pz 16 0.272433 2 N px 18 0.233097 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091228D+00 MO Center= -1.8D-01, 6.2D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.139431 2 N py 13 -1.012148 2 N py 8 -0.455245 1 C py 16 0.283253 2 N px 12 -0.251611 2 N px Vector 17 Occ=0.000000D+00 E= 1.102229D+00 MO Center= -1.8D-01, 6.4D-02, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.138607 2 N px 12 -0.882424 2 N px 2 -0.749184 1 C s 9 0.437981 1 C pz 17 -0.279823 2 N py 15 0.227261 2 N s 13 0.217922 2 N py 18 0.192152 2 N pz 5 -0.161999 1 C pz 19 -0.150820 3 H s center of mass -------------- x = 0.34163514 y = -0.04184177 z = -0.33691817 moments of inertia (a.u.) ------------------ 25.955225885386 3.419601786279 -17.272060278988 3.419601786279 40.091824754756 3.871346519077 -17.272060278988 3.871346519077 15.706850392368 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031345 -2.321081 -2.321081 4.610817 1 0 1 0 -0.009330 0.277728 0.277728 -0.564787 1 0 0 1 -1.020322 2.497207 2.497207 -6.014737 2 2 0 0 -9.537979 -9.287485 -9.287485 9.036991 2 1 1 0 0.192689 1.047743 1.047743 -1.902798 2 1 0 1 -1.136393 -4.114074 -4.114074 7.091755 2 0 2 0 -8.723783 -4.569985 -4.569985 0.416187 2 0 1 1 0.272669 1.009602 1.009602 -1.746535 2 0 0 2 -6.302206 -12.375632 -12.375632 18.449059 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.169968 -0.230978 0.663153 0.020610 -0.005127 -0.000206 2 N -0.343092 0.117158 -1.005490 -0.041530 0.010632 0.018331 3 H -0.007349 0.000977 -2.955224 0.020920 -0.005505 -0.018125 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 16 energy= -92.864901 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 475.7 Time prior to 1st pass: 475.7 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300094 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600379 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8719410972 -1.17D+02 1.36D-03 5.46D-04 476.2 d= 0,ls=0.0,diis 2 -92.8720535765 -1.12D-04 4.21D-04 4.15D-05 476.3 d= 0,ls=0.0,diis 3 -92.8720429533 1.06D-05 3.21D-04 1.47D-04 476.3 d= 0,ls=0.0,diis 4 -92.8720582814 -1.53D-05 6.07D-05 2.55D-06 476.3 d= 0,ls=0.0,diis 5 -92.8720586222 -3.41D-07 8.19D-06 3.32D-08 476.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8720586273 -5.07D-09 1.66D-06 7.84D-10 476.4 d= 0,ls=0.0,diis 7 -92.8720586274 -1.78D-10 1.96D-07 4.59D-12 476.5 Total DFT energy = -92.872058627447 One electron energy = -171.539756975498 Coulomb energy = 67.540020009203 Exchange-Corr. energy = -12.537159589711 Nuclear repulsion energy = 23.664837928559 Numeric. integr. density = 13.999999754915 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429305D+01 MO Center= -1.4D-01, 5.1D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018257D+01 MO Center= 5.0D-01, -9.6D-02, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984557 1 C s Vector 3 Occ=2.000000D+00 E=-9.560024D-01 MO Center= 9.6D-02, -6.6D-03, -3.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607778 2 N s 10 -0.208346 2 N s 11 0.201969 2 N s 5 -0.163120 1 C pz 2 0.154046 1 C s Vector 4 Occ=2.000000D+00 E=-6.340887D-01 MO Center= -6.3D-02, 2.6D-02, -8.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.377862 2 N pz 18 0.270695 2 N pz 19 -0.258270 3 H s 15 -0.247275 2 N s 6 0.223169 1 C s 20 -0.152233 3 H s Vector 5 Occ=2.000000D+00 E=-3.782804D-01 MO Center= 4.2D-03, 1.8D-02, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.384275 2 N px 12 0.368575 2 N px 15 -0.294158 2 N s 3 0.224397 1 C px 6 0.211496 1 C s 7 0.179993 1 C px Vector 6 Occ=2.000000D+00 E=-3.678906D-01 MO Center= 5.3D-02, 5.5D-03, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.432987 2 N py 13 0.411923 2 N py 4 0.285011 1 C py 8 0.219098 1 C py Vector 7 Occ=2.000000D+00 E=-3.057180D-01 MO Center= 5.5D-01, -1.1D-01, 6.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.804572 1 C s 5 0.348525 1 C pz 15 -0.257654 2 N s 16 -0.196214 2 N px 9 0.177107 1 C pz 12 -0.171882 2 N px 1 -0.154125 1 C s Vector 8 Occ=0.000000D+00 E=-2.211793D-02 MO Center= 2.4D-01, -4.0D-02, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.538928 3 H s 7 -0.450239 1 C px 15 -0.442463 2 N s 3 -0.392610 1 C px 16 0.367197 2 N px 9 0.334597 1 C pz 12 0.232817 2 N px 19 0.184174 3 H s 5 0.164356 1 C pz Vector 9 Occ=0.000000D+00 E= 2.646030D-02 MO Center= 3.2D-01, -5.6D-02, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.660669 1 C py 17 -0.538270 2 N py 4 0.438957 1 C py 13 -0.328252 2 N py 7 0.167102 1 C px Vector 10 Occ=0.000000D+00 E= 1.134691D-01 MO Center= 1.1D-01, -2.4D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.369830 3 H s 15 -0.986340 2 N s 18 0.632450 2 N pz 16 -0.318241 2 N px 9 -0.298219 1 C pz 14 0.275804 2 N pz 7 0.242340 1 C px 5 -0.176965 1 C pz 12 -0.156330 2 N px Vector 11 Occ=0.000000D+00 E= 4.132604D-01 MO Center= 5.3D-01, -1.0D-01, 5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.152936 1 C s 15 -2.104465 2 N s 9 -1.722268 1 C pz 7 -1.186771 1 C px 18 -1.178801 2 N pz 16 -0.578567 2 N px 20 -0.485005 3 H s 8 0.275024 1 C py 14 -0.228051 2 N pz Vector 12 Occ=0.000000D+00 E= 7.209906D-01 MO Center= 4.8D-01, -9.7D-02, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.855697 1 C pz 7 0.606878 1 C px 9 -0.602825 1 C pz 3 -0.512003 1 C px 19 -0.417611 3 H s 20 0.333508 3 H s 18 0.295424 2 N pz 6 -0.179323 1 C s 2 -0.162166 1 C s 8 -0.162297 1 C py Vector 13 Occ=0.000000D+00 E= 7.331463D-01 MO Center= 5.2D-01, -1.0D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.031905 1 C py 4 1.012150 1 C py 7 -0.260998 1 C px 3 0.256001 1 C px Vector 14 Occ=0.000000D+00 E= 7.733842D-01 MO Center= 3.7D-01, -7.4D-02, -2.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.841655 1 C px 20 0.721824 3 H s 19 -0.647454 3 H s 7 -0.633412 1 C px 6 -0.429984 1 C s 18 0.394870 2 N pz 5 0.375174 1 C pz 16 0.375857 2 N px 15 0.260369 2 N s 2 -0.212642 1 C s Vector 15 Occ=0.000000D+00 E= 9.198500D-01 MO Center= 2.0D-01, -3.2D-02, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.932626 1 C s 19 -0.849684 3 H s 5 -0.592945 1 C pz 2 -0.510476 1 C s 20 0.505432 3 H s 18 -0.447219 2 N pz 16 -0.420394 2 N px 3 -0.382549 1 C px 15 -0.304952 2 N s 14 -0.299226 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090389D+00 MO Center= -1.4D-01, 5.1D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141046 2 N py 13 -1.011479 2 N py 8 -0.460369 1 C py 16 0.288602 2 N px 12 -0.255831 2 N px Vector 17 Occ=0.000000D+00 E= 1.097002D+00 MO Center= -1.9D-01, 6.5D-02, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.127383 2 N px 12 -0.931486 2 N px 2 -0.598472 1 C s 9 0.421455 1 C pz 17 -0.283483 2 N py 13 0.234833 2 N py 5 -0.189772 1 C pz 7 -0.186634 1 C px 15 0.186739 2 N s center of mass -------------- x = 0.27462612 y = -0.03102049 z = -0.25467812 moments of inertia (a.u.) ------------------ 31.254331493239 2.190461759735 -15.598978958834 2.190461759735 40.312148302003 3.496470532812 -15.598978958834 3.496470532812 10.063783905150 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.024627 -1.865137 -1.865137 3.705647 1 0 1 0 -0.009637 0.204503 0.204503 -0.418643 1 0 0 1 -1.086630 1.908726 1.908726 -4.904081 2 2 0 0 -9.154622 -7.476755 -7.476755 5.798888 2 1 1 0 0.116581 0.663414 0.663414 -1.210247 2 1 0 1 -1.000156 -3.932813 -3.932813 6.865470 2 0 2 0 -8.658281 -4.461378 -4.461378 0.264474 2 0 1 1 0.237600 0.940160 0.940160 -1.642720 2 0 0 2 -6.546731 -13.564817 -13.564817 20.582903 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.937722 -0.182339 0.868499 0.016008 -0.004001 0.003264 2 N -0.273312 0.096354 -1.022818 -0.031723 0.008198 0.011971 3 H -0.007501 0.000908 -2.955344 0.015715 -0.004197 -0.015234 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.872059 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 476.7 Time prior to 1st pass: 476.7 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300093 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600369 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8775995472 -1.17D+02 9.49D-04 2.76D-04 476.9 d= 0,ls=0.0,diis 2 -92.8776551229 -5.56D-05 2.68D-04 1.64D-05 477.0 d= 0,ls=0.0,diis 3 -92.8776510161 4.11D-06 2.04D-04 5.82D-05 477.0 d= 0,ls=0.0,diis 4 -92.8776570706 -6.05D-06 3.91D-05 9.74D-07 477.1 d= 0,ls=0.0,diis 5 -92.8776572011 -1.30D-07 5.08D-06 1.41D-08 477.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8776572031 -2.05D-09 1.09D-06 3.86D-10 477.2 d= 0,ls=0.0,diis 7 -92.8776572032 -8.07D-11 1.09D-07 1.52D-12 477.2 Total DFT energy = -92.877657203208 One electron energy = -171.787056787672 Coulomb energy = 67.671295298461 Exchange-Corr. energy = -12.545937561015 Nuclear repulsion energy = 23.784041847019 Numeric. integr. density = 14.000000682062 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429244D+01 MO Center= -8.8D-02, 3.7D-02, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017787D+01 MO Center= 3.8D-01, -6.9D-02, 5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.516030D-01 MO Center= 8.7D-02, -5.1D-03, -2.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609718 2 N s 10 -0.210245 2 N s 11 0.205442 2 N s 5 -0.177397 1 C pz 2 0.154935 1 C s Vector 4 Occ=2.000000D+00 E=-6.485717D-01 MO Center= -3.9D-02, 2.0D-02, -8.4D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383082 2 N pz 18 0.277527 2 N pz 19 -0.259917 3 H s 15 -0.243651 2 N s 6 0.198724 1 C s Vector 5 Occ=2.000000D+00 E=-3.734401D-01 MO Center= 1.6D-02, 1.4D-02, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.411715 2 N px 12 0.391953 2 N px 3 0.249091 1 C px 15 -0.206920 2 N s 7 0.191329 1 C px Vector 6 Occ=2.000000D+00 E=-3.684601D-01 MO Center= 5.1D-02, 5.1D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.436351 2 N py 13 0.414313 2 N py 4 0.281164 1 C py 8 0.210926 1 C py Vector 7 Occ=2.000000D+00 E=-3.041467D-01 MO Center= 4.3D-01, -7.9D-02, 8.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.824150 1 C s 5 0.353020 1 C pz 15 -0.299967 2 N s 9 0.176300 1 C pz 1 -0.161379 1 C s Vector 8 Occ=0.000000D+00 E=-1.099817D-03 MO Center= 1.8D-01, -2.5D-02, -7.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.540703 3 H s 7 0.513165 1 C px 15 0.430047 2 N s 16 -0.419927 2 N px 3 0.408770 1 C px 9 -0.259517 1 C pz 12 -0.257501 2 N px 18 -0.166144 2 N pz 19 -0.161716 3 H s Vector 9 Occ=0.000000D+00 E= 3.056952D-02 MO Center= 2.6D-01, -4.1D-02, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.666830 1 C py 17 -0.538051 2 N py 4 0.438780 1 C py 13 -0.323216 2 N py 7 0.174163 1 C px Vector 10 Occ=0.000000D+00 E= 1.078661D-01 MO Center= 7.6D-02, -1.7D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.383745 3 H s 15 -0.997854 2 N s 18 0.617462 2 N pz 16 -0.291040 2 N px 7 0.285205 1 C px 14 0.253502 2 N pz 9 -0.215515 1 C pz 5 -0.182971 1 C pz 12 -0.151549 2 N px Vector 11 Occ=0.000000D+00 E= 4.154225D-01 MO Center= 4.1D-01, -7.7D-02, 6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.203211 1 C s 15 -2.139650 2 N s 9 -1.938102 1 C pz 18 -1.275459 2 N pz 7 -0.886700 1 C px 20 -0.509614 3 H s 16 -0.426030 2 N px 14 -0.215100 2 N pz 8 0.204125 1 C py Vector 12 Occ=0.000000D+00 E= 7.004697D-01 MO Center= 3.0D-01, -6.3D-02, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.836911 1 C pz 19 -0.753059 3 H s 20 0.745876 3 H s 18 0.422255 2 N pz 9 -0.370970 1 C pz 7 0.291912 1 C px 2 -0.275709 1 C s 6 -0.276363 1 C s 15 0.222809 2 N s 16 0.201400 2 N px Vector 13 Occ=0.000000D+00 E= 7.367386D-01 MO Center= 4.0D-01, -7.4D-02, 5.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.028124 1 C py 4 1.010293 1 C py 7 -0.268525 1 C px 3 0.263868 1 C px Vector 14 Occ=0.000000D+00 E= 7.486298D-01 MO Center= 3.4D-01, -6.2D-02, 3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.962539 1 C px 7 -0.903895 1 C px 20 0.476606 3 H s 19 -0.404575 3 H s 9 0.301930 1 C pz 4 -0.251262 1 C py 8 0.240358 1 C py 6 -0.201360 1 C s 16 0.200028 2 N px 18 0.186081 2 N pz Vector 15 Occ=0.000000D+00 E= 9.581237D-01 MO Center= 2.7D-01, -4.5D-02, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.204091 1 C s 2 -0.720833 1 C s 5 -0.706802 1 C pz 19 -0.680256 3 H s 18 -0.499463 2 N pz 16 -0.383623 2 N px 15 -0.351141 2 N s 3 -0.316920 1 C px 20 0.314982 3 H s 14 -0.285725 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089534D+00 MO Center= -8.7D-02, 3.7D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141261 2 N py 13 -1.009674 2 N py 8 -0.464624 1 C py 16 0.298074 2 N px 12 -0.263706 2 N px Vector 17 Occ=0.000000D+00 E= 1.092948D+00 MO Center= -1.5D-01, 5.5D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.120892 2 N px 12 -0.963767 2 N px 2 -0.456699 1 C s 9 0.340134 1 C pz 7 -0.317276 1 C px 17 -0.292188 2 N py 13 0.251485 2 N py 5 -0.179073 1 C pz center of mass -------------- x = 0.23066588 y = -0.02214924 z = -0.19046853 moments of inertia (a.u.) ------------------ 35.680914378894 1.148847165587 -12.412726236986 1.148847165587 40.491820356414 2.740045371554 -12.412726236986 2.740045371554 5.333362890358 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.031981 -1.571851 -1.571851 3.111720 1 0 1 0 -0.007782 0.145506 0.145506 -0.298793 1 0 0 1 -1.138571 1.449188 1.449188 -4.036947 2 2 0 0 -8.861118 -6.057876 -6.057876 3.254634 2 1 1 0 0.058280 0.350845 0.350845 -0.643410 2 1 0 1 -0.762020 -3.192969 -3.192969 5.623918 2 0 2 0 -8.604641 -4.370937 -4.370937 0.137233 2 0 1 1 0.178899 0.746582 0.746582 -1.314264 2 0 0 2 -6.734018 -14.632697 -14.632697 22.531377 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.714192 -0.131200 1.025900 0.010922 -0.002779 0.005207 2 N -0.166544 0.069643 -1.033839 -0.021215 0.005634 0.006580 3 H -0.007622 0.000906 -2.955468 0.010293 -0.002855 -0.011788 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 18 energy= -92.877657 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 477.4 Time prior to 1st pass: 477.4 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300093 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600369 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8816819185 -1.17D+02 5.42D-04 9.26D-05 477.6 d= 0,ls=0.0,diis 2 -92.8817005280 -1.86D-05 7.90D-05 1.67D-06 477.6 d= 0,ls=0.0,diis 3 -92.8817005563 -2.83D-08 5.51D-05 2.61D-06 477.7 d= 0,ls=0.0,diis 4 -92.8817007988 -2.42D-07 2.00D-05 3.94D-07 477.7 d= 0,ls=0.0,diis 5 -92.8817008446 -4.58D-08 1.55D-06 1.01D-09 477.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8817008448 -1.77D-10 3.66D-07 8.04D-11 477.8 d= 0,ls=0.0,diis 7 -92.8817008448 -1.14D-11 6.84D-08 7.56D-13 477.8 Total DFT energy = -92.881700844766 One electron energy = -172.144576506560 Coulomb energy = 67.855803876704 Exchange-Corr. energy = -12.558592547892 Nuclear repulsion energy = 23.965664332982 Numeric. integr. density = 14.000001172291 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429153D+01 MO Center= 1.4D-02, 1.2D-02, -5.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017329D+01 MO Center= 2.9D-01, -5.0D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.503630D-01 MO Center= 1.1D-01, -1.2D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.611976 2 N s 10 -0.211865 2 N s 11 0.208061 2 N s 5 -0.187569 1 C pz 2 0.155619 1 C s Vector 4 Occ=2.000000D+00 E=-6.613087D-01 MO Center= 1.8D-02, 5.6D-03, -8.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386623 2 N pz 18 0.282904 2 N pz 19 -0.261769 3 H s 15 -0.239576 2 N s 6 0.177454 1 C s Vector 5 Occ=2.000000D+00 E=-3.712127D-01 MO Center= 7.7D-02, -1.1D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.427854 2 N px 12 0.406281 2 N px 3 0.266994 1 C px 7 0.196644 1 C px Vector 6 Occ=2.000000D+00 E=-3.702153D-01 MO Center= 9.5D-02, -6.2D-03, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.435852 2 N py 13 0.413781 2 N py 4 0.276858 1 C py 8 0.202486 1 C py Vector 7 Occ=2.000000D+00 E=-3.022442D-01 MO Center= 3.4D-01, -5.8D-02, 8.8D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840422 1 C s 5 0.351543 1 C pz 15 -0.332018 2 N s 9 0.173631 1 C pz 1 -0.166912 1 C s Vector 8 Occ=0.000000D+00 E= 2.550622D-02 MO Center= 1.7D-01, -2.3D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.600576 1 C px 16 -0.498446 2 N px 3 0.419829 1 C px 20 -0.419039 3 H s 15 0.318600 2 N s 12 -0.293642 2 N px 8 -0.177504 1 C py 9 -0.174225 1 C pz Vector 9 Occ=0.000000D+00 E= 3.510106D-02 MO Center= 2.2D-01, -3.4D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.669733 1 C py 17 -0.536773 2 N py 4 0.435546 1 C py 13 -0.317424 2 N py 7 0.194744 1 C px 16 -0.156082 2 N px Vector 10 Occ=0.000000D+00 E= 9.588904D-02 MO Center= 3.1D-02, -8.6D-03, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.439629 3 H s 15 -1.034214 2 N s 18 0.635017 2 N pz 14 0.237764 2 N pz 7 0.228781 1 C px 5 -0.179449 1 C pz 16 -0.168360 2 N px 19 0.153326 3 H s Vector 11 Occ=0.000000D+00 E= 4.166091D-01 MO Center= 3.2D-01, -5.5D-02, 7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.263180 1 C s 15 -2.188587 2 N s 9 -2.104803 1 C pz 18 -1.346476 2 N pz 7 -0.535905 1 C px 20 -0.522793 3 H s 16 -0.271426 2 N px 14 -0.198427 2 N pz Vector 12 Occ=0.000000D+00 E= 6.724721D-01 MO Center= 1.6D-01, -3.6D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.924888 3 H s 19 0.875821 3 H s 5 -0.751199 1 C pz 18 -0.453598 2 N pz 2 0.316421 1 C s 6 0.273510 1 C s 9 0.239244 1 C pz 15 -0.235058 2 N s Vector 13 Occ=0.000000D+00 E= 7.393090D-01 MO Center= 3.0D-01, -5.2D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.018155 1 C py 4 1.002525 1 C py 7 -0.296057 1 C px 3 0.291511 1 C px Vector 14 Occ=0.000000D+00 E= 7.411213D-01 MO Center= 2.9D-01, -4.8D-02, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.989060 1 C px 7 -0.988825 1 C px 8 0.291298 1 C py 4 -0.289649 1 C py 9 0.228901 1 C pz 20 0.172098 3 H s Vector 15 Occ=0.000000D+00 E= 9.855406D-01 MO Center= 2.9D-01, -4.9D-02, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397794 1 C s 2 -0.917667 1 C s 5 -0.755910 1 C pz 19 -0.557777 3 H s 18 -0.536889 2 N pz 15 -0.359701 2 N s 14 -0.237226 2 N pz 16 -0.237980 2 N px 9 0.209999 1 C pz 3 -0.195863 1 C px Vector 16 Occ=0.000000D+00 E= 1.089033D+00 MO Center= 1.5D-02, 1.2D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.136161 2 N py 13 -1.002065 2 N py 8 -0.468558 1 C py 16 0.330370 2 N px 12 -0.291378 2 N px Vector 17 Occ=0.000000D+00 E= 1.089827D+00 MO Center= -3.4D-02, 2.7D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125733 2 N px 12 -0.988044 2 N px 7 -0.425287 1 C px 17 -0.328354 2 N py 13 0.288209 2 N py 2 -0.237728 1 C s 9 0.196429 1 C pz center of mass -------------- x = 0.25776215 y = -0.03028216 z = -0.16148485 moments of inertia (a.u.) ------------------ 38.559465415070 0.403364781983 -8.104743428991 0.403364781983 40.316845314109 1.723022023878 -8.104743428991 1.723022023878 1.935198355715 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.080968 -1.779152 -1.779152 3.477336 1 0 1 0 0.004205 0.206387 0.206387 -0.408569 1 0 0 1 -1.174056 1.235723 1.235723 -3.645502 2 2 0 0 -8.666264 -5.243378 -5.243378 1.820493 2 1 1 0 0.022575 0.164840 0.164840 -0.307105 2 1 0 1 -0.455613 -1.978573 -1.978573 3.501534 2 0 2 0 -8.554276 -4.305557 -4.305557 0.056839 2 0 1 1 0.104989 0.450859 0.450859 -0.796730 2 0 0 2 -6.845201 -15.382157 -15.382157 23.919112 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.550086 -0.094294 1.112851 0.003347 -0.001008 -0.002137 2 N 0.026359 0.022330 -1.052442 -0.007656 0.002341 0.006990 3 H -0.007693 0.000885 -2.955511 0.004309 -0.001333 -0.004852 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.881701 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 478.1 Time prior to 1st pass: 478.1 #quartets = 3.071D+03 #integrals = 2.261D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300091 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600359 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827187370 -1.17D+02 1.37D-04 6.26D-06 478.3 d= 0,ls=0.0,diis 2 -92.8827199940 -1.26D-06 3.03D-05 2.33D-07 478.4 d= 0,ls=0.0,diis 3 -92.8827199569 3.71D-08 2.31D-05 6.74D-07 478.4 d= 0,ls=0.0,diis 4 -92.8827200244 -6.75D-08 5.64D-06 2.28D-08 478.4 d= 0,ls=0.0,diis 5 -92.8827200273 -2.91D-09 7.17D-07 2.98D-10 478.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827200274 -4.17D-11 1.54D-07 7.85D-12 478.5 d= 0,ls=0.0,diis 7 -92.8827200274 -1.58D-12 9.28D-09 1.20D-14 478.6 Total DFT energy = -92.882720027381 One electron energy = -172.271000868452 Coulomb energy = 67.919872617291 Exchange-Corr. energy = -12.563688502864 Nuclear repulsion energy = 24.032096726643 Numeric. integr. density = 14.000001658631 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429109D+01 MO Center= 6.4D-02, -7.9D-03, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984590 2 N s Vector 2 Occ=2.000000D+00 E=-1.017219D+01 MO Center= 1.5D-01, -1.8D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.503379D-01 MO Center= 8.5D-02, -1.0D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613099 2 N s 10 -0.212438 2 N s 11 0.208832 2 N s 5 -0.192145 1 C pz 2 0.155522 1 C s Vector 4 Occ=2.000000D+00 E=-6.659511D-01 MO Center= 4.4D-02, -5.4D-03, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389535 2 N pz 18 0.284665 2 N pz 19 -0.262774 3 H s 15 -0.237027 2 N s 6 0.171981 1 C s Vector 5 Occ=2.000000D+00 E=-3.708592D-01 MO Center= 8.8D-02, -1.1D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.361913 2 N py 13 0.343529 2 N py 16 0.275018 2 N px 12 0.261048 2 N px 4 0.228934 1 C py 3 0.173967 1 C px 8 0.166210 1 C py Vector 6 Occ=2.000000D+00 E=-3.708592D-01 MO Center= 8.8D-02, -1.1D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.360917 2 N px 12 0.342584 2 N px 17 -0.275452 2 N py 13 -0.261460 2 N py 3 0.228304 1 C px 4 -0.174242 1 C py 7 0.165752 1 C px Vector 7 Occ=2.000000D+00 E=-3.017697D-01 MO Center= 1.7D-01, -2.0D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844459 1 C s 5 0.353363 1 C pz 15 -0.340004 2 N s 9 0.173691 1 C pz 1 -0.168316 1 C s 18 -0.153876 2 N pz 14 -0.150999 2 N pz Vector 8 Occ=0.000000D+00 E= 3.619815D-02 MO Center= 1.2D-01, -1.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.626482 1 C py 17 -0.501171 2 N py 4 0.406150 1 C py 7 0.311479 1 C px 13 -0.295070 2 N py 16 -0.249188 2 N px 3 0.201936 1 C px Vector 9 Occ=0.000000D+00 E= 3.619816D-02 MO Center= 1.2D-01, -1.5D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.624851 1 C px 16 -0.499868 2 N px 3 0.405093 1 C px 8 -0.311850 1 C py 12 -0.294303 2 N px 17 0.249474 2 N py 4 -0.202173 1 C py Vector 10 Occ=0.000000D+00 E= 9.063755D-02 MO Center= -1.3D-02, 1.5D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510314 3 H s 15 -1.084812 2 N s 18 0.646400 2 N pz 14 0.227429 2 N pz 19 0.181213 3 H s 5 -0.167648 1 C pz 6 -0.151972 1 C s Vector 11 Occ=0.000000D+00 E= 4.166996D-01 MO Center= 1.5D-01, -1.9D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.281238 1 C s 15 -2.200890 2 N s 9 -2.179941 1 C pz 18 -1.381200 2 N pz 20 -0.528449 3 H s 14 -0.194901 2 N pz Vector 12 Occ=0.000000D+00 E= 6.635348D-01 MO Center= 4.6D-02, -5.6D-03, -8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.948281 3 H s 19 0.891280 3 H s 5 -0.728830 1 C pz 18 -0.457452 2 N pz 2 0.323028 1 C s 6 0.261113 1 C s 15 -0.235449 2 N s 9 0.217443 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398944D-01 MO Center= 1.5D-01, -1.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.055417 1 C px 3 1.039813 1 C px Vector 14 Occ=0.000000D+00 E= 7.398944D-01 MO Center= 1.5D-01, -1.8D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.057908 1 C py 4 1.042266 1 C py Vector 15 Occ=0.000000D+00 E= 9.923902D-01 MO Center= 1.5D-01, -1.9D-02, 7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.451035 1 C s 2 -0.977399 1 C s 5 -0.776154 1 C pz 18 -0.568883 2 N pz 19 -0.525659 3 H s 15 -0.353879 2 N s 9 0.209714 1 C pz 14 -0.205613 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088843D+00 MO Center= 6.5D-02, -7.9D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.989623 2 N px 12 -0.872093 2 N px 17 0.647665 2 N py 13 -0.570746 2 N py 7 -0.409601 1 C px 8 -0.268070 1 C py Vector 17 Occ=0.000000D+00 E= 1.088843D+00 MO Center= 6.5D-02, -7.9D-03, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.991554 2 N py 13 -0.873794 2 N py 16 -0.645599 2 N px 12 0.568926 2 N px 8 -0.410406 1 C py 7 0.267217 1 C px center of mass -------------- x = 0.18473298 y = -0.02242445 z = -0.15442421 moments of inertia (a.u.) ------------------ 40.079632438403 0.022742044806 -2.755575480145 0.022742044806 40.266368274915 0.330758975049 -2.755575480145 0.330758975049 0.192195470975 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.081168 -1.286009 -1.286009 2.490851 1 0 1 0 0.009823 0.156118 0.156118 -0.302413 1 0 0 1 -1.181098 1.184532 1.184532 -3.550162 2 2 0 0 -8.559235 -4.557433 -4.557433 0.555631 2 1 1 0 0.002914 0.035116 0.035116 -0.067318 2 1 0 1 -0.120040 -0.562088 -0.562088 1.004136 2 0 2 0 -8.535478 -4.271817 -4.271817 0.008156 2 0 1 1 0.014479 0.067173 0.067173 -0.119867 2 0 0 2 -6.923605 -15.807987 -15.807987 24.692369 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.274421 -0.033179 1.149915 -0.000284 0.000036 -0.004139 2 N 0.121730 -0.014883 -1.070578 0.000221 -0.000030 0.003243 3 H -0.007789 0.000840 -2.955603 0.000063 -0.000005 0.000897 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 20 energy= -92.882720 string: sum0,sum0_old= 8.7844135016842198E-002 9.4593645060514625E-002 1 T 5.0000000000000010E-002 9 @zts 19 0.015596 0.074692 -92.9076182 -92.7979407 -92.8827200 -92.7944858 -92.8539682 string: Path Energy # 19 string: 1 -92.907618196702828 string: 2 -92.904958749291396 string: 3 -92.897379413441101 string: 4 -92.885934225121829 string: 5 -92.871792377323672 string: 6 -92.855021684778464 string: 7 -92.835751802261129 string: 8 -92.816149690578257 string: 9 -92.801000973544717 string: 10 -92.794485753171628 string: 11 -92.797940669969790 string: 12 -92.809534147787019 string: 13 -92.825699819375785 string: 14 -92.841898528293683 string: 15 -92.855161142695863 string: 16 -92.864900761143247 string: 17 -92.872058627446592 string: 18 -92.877657203207690 string: 19 -92.881700844766314 string: 20 -92.882720027381112 string: iteration # 20 string: = 1.0830905629865753E-002 string: = 0.15023412438397493 string: running bead 1 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 478.8 Time prior to 1st pass: 478.8 #quartets = 3.069D+03 #integrals = 9.893D+03 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300091 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600359 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9076203776 -1.17D+02 3.50D-05 4.12D-07 479.1 d= 0,ls=0.0,diis 2 -92.9076204130 -3.54D-08 1.52D-05 8.15D-08 479.1 d= 0,ls=0.0,diis 3 -92.9076204129 1.04D-10 8.52D-06 8.49D-08 479.2 d= 0,ls=0.0,diis 4 -92.9076204205 -7.56D-09 2.43D-06 1.34D-08 479.2 d= 0,ls=0.0,diis 5 -92.9076204220 -1.50D-09 1.30D-07 5.42D-12 479.3 Resetting Diis d= 0,ls=0.0,diis 6 -92.9076204220 -8.53D-13 3.56D-08 1.19D-12 479.3 d= 0,ls=0.0,diis 7 -92.9076204220 -1.85D-13 1.53D-09 2.86D-16 479.3 Total DFT energy = -92.907620421962 One electron energy = -171.967184317969 Coulomb energy = 67.790493371097 Exchange-Corr. energy = -12.562304645064 Nuclear repulsion energy = 23.831375169974 Numeric. integr. density = 14.000000169464 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427853D+01 MO Center= -5.8D-08, 1.0D-08, 6.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985337 2 N s Vector 2 Occ=2.000000D+00 E=-1.017867D+01 MO Center= 4.6D-08, -2.0D-08, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984578 1 C s Vector 3 Occ=2.000000D+00 E=-9.440369D-01 MO Center= -4.5D-09, -7.6D-09, 1.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.608610 2 N s 5 0.210997 1 C pz 14 -0.196914 2 N pz 10 -0.195132 2 N s 11 0.187744 2 N s 2 0.173036 1 C s 18 -0.162637 2 N pz 1 -0.155783 1 C s 6 0.151083 1 C s Vector 4 Occ=2.000000D+00 E=-6.034739D-01 MO Center= 2.5D-08, 1.7D-08, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.398477 1 C s 5 -0.307412 1 C pz 19 0.288477 3 H s 9 -0.184219 1 C pz 15 -0.177465 2 N s 2 0.150164 1 C s Vector 5 Occ=2.000000D+00 E=-3.663917D-01 MO Center= -2.7D-07, 5.7D-08, 8.4D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566451 2 N s 14 0.416340 2 N pz 18 0.358585 2 N pz 5 -0.239639 1 C pz 20 0.154657 3 H s Vector 6 Occ=2.000000D+00 E=-3.637156D-01 MO Center= 2.9D-08, 4.8D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.306571 2 N py 4 0.295174 1 C py 17 0.271084 2 N py 8 0.267247 1 C py 12 0.221413 2 N px 3 0.213182 1 C px 16 0.195783 2 N px 7 0.193012 1 C px Vector 7 Occ=2.000000D+00 E=-3.637156D-01 MO Center= 1.2D-07, -9.5D-08, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.306571 2 N px 3 0.295174 1 C px 16 0.271084 2 N px 7 0.267247 1 C px 13 -0.221413 2 N py 4 -0.213182 1 C py 17 -0.195783 2 N py 8 -0.193012 1 C py Vector 8 Occ=0.000000D+00 E= 2.947758D-02 MO Center= 2.3D-07, -1.1D-07, -3.6D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.609992 1 C px 16 -0.580232 2 N px 12 -0.364865 2 N px 3 0.348481 1 C px 8 -0.284994 1 C py 17 0.271090 2 N py 13 0.170469 2 N py 4 -0.162814 1 C py Vector 9 Occ=0.000000D+00 E= 2.947758D-02 MO Center= 5.6D-08, 1.1D-07, -3.6D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.609992 1 C py 17 -0.580232 2 N py 13 -0.364865 2 N py 4 0.348481 1 C py 7 0.284994 1 C px 16 -0.271090 2 N px 12 -0.170469 2 N px 3 0.162814 1 C px Vector 10 Occ=0.000000D+00 E= 1.016924D-01 MO Center= -2.8D-07, 6.1D-08, -1.5D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.691899 1 C s 20 -1.699374 3 H s 9 -0.523994 1 C pz 18 0.260249 2 N pz 5 -0.233400 1 C pz 15 -0.234425 2 N s 14 0.176512 2 N pz 19 -0.177180 3 H s Vector 11 Occ=0.000000D+00 E= 3.656504D-01 MO Center= 7.3D-08, -7.6D-08, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.914846 1 C pz 15 -2.841356 2 N s 20 1.993863 3 H s 6 1.416863 1 C s 18 1.230831 2 N pz 19 -0.341646 3 H s 2 -0.176862 1 C s 5 0.167737 1 C pz Vector 12 Occ=0.000000D+00 E= 6.943968D-01 MO Center= 1.9D-07, -3.5D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.065626 1 C px 3 1.046504 1 C px Vector 13 Occ=0.000000D+00 E= 6.943968D-01 MO Center= 5.6D-08, 2.6D-08, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.065626 1 C py 4 1.046504 1 C py Vector 14 Occ=0.000000D+00 E= 8.511305D-01 MO Center= 2.0D-07, -3.3D-08, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.412783 1 C pz 15 -1.068496 2 N s 20 1.000423 3 H s 5 -0.903616 1 C pz 19 0.612510 3 H s 6 -0.303215 1 C s 14 -0.187810 2 N pz Vector 15 Occ=0.000000D+00 E= 1.006496D+00 MO Center= 4.6D-08, 2.6D-07, 5.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.529342 2 N pz 6 1.329236 1 C s 15 -1.333950 2 N s 19 0.896009 3 H s 9 0.830322 1 C pz 5 0.594363 1 C pz 20 -0.522364 3 H s 14 -0.464621 2 N pz 2 0.223376 1 C s 11 -0.172333 2 N s Vector 16 Occ=0.000000D+00 E= 1.136351D+00 MO Center= -2.3D-07, 7.1D-08, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125811 2 N px 12 -0.984859 2 N px 7 -0.434616 1 C px 17 -0.394149 2 N py 13 0.344801 2 N py 8 0.152160 1 C py Vector 17 Occ=0.000000D+00 E= 1.136351D+00 MO Center= -1.6D-07, -2.8D-07, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.125811 2 N py 13 -0.984859 2 N py 8 -0.434616 1 C py 16 0.394149 2 N px 12 -0.344801 2 N px 7 -0.152160 1 C px center of mass -------------- x = -0.00000002 y = -0.00000001 z = 0.11246160 moments of inertia (a.u.) ------------------ 40.857715385350 0.000000000000 0.000002920660 0.000000000000 40.857715385350 -0.000000730845 0.000002920660 -0.000000730845 0.000000000000 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 1 0 0 1 -1.070591 -0.560566 -0.560566 0.050542 2 2 0 0 -8.442813 -4.221406 -4.221406 0.000000 2 1 1 0 0.000000 0.000000 0.000000 -0.000000 2 1 0 1 0.000000 0.000001 0.000001 -0.000002 2 0 2 0 -8.442813 -4.221406 -4.221406 0.000000 2 0 1 1 0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.442705 -16.187278 -16.187278 24.931851 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.000000 -0.000000 -0.948116 0.000000 0.000000 0.003724 2 N -0.000000 0.000000 1.242166 -0.000000 -0.000000 -0.004554 3 H 0.000000 0.000000 -2.955921 -0.000000 -0.000000 0.000830 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 1 energy= -92.907620 string: running bead 2 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 479.5 Time prior to 1st pass: 479.5 #quartets = 3.069D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.9048808487 -1.17D+02 1.17D-03 6.04D-04 479.8 d= 0,ls=0.0,diis 2 -92.9049851669 -1.04D-04 1.15D-04 5.66D-06 479.8 d= 0,ls=0.0,diis 3 -92.9049863295 -1.16D-06 2.74D-05 1.61D-07 479.9 d= 0,ls=0.0,diis 4 -92.9049863259 3.58D-09 1.46D-05 3.31D-07 479.9 d= 0,ls=0.0,diis 5 -92.9049863598 -3.39D-08 3.53D-06 1.89D-08 480.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.9049863620 -2.13D-09 5.22D-07 1.81D-10 480.0 d= 0,ls=0.0,diis 7 -92.9049863620 -2.36D-11 9.41D-08 1.86D-12 480.0 Total DFT energy = -92.904986361990 One electron energy = -172.024509842457 Coulomb energy = 67.818985280055 Exchange-Corr. energy = -12.564087892077 Nuclear repulsion energy = 23.864626092490 Numeric. integr. density = 14.000000273524 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.427881D+01 MO Center= -1.3D-01, 4.3D-02, 6.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.985200 2 N s Vector 2 Occ=2.000000D+00 E=-1.017811D+01 MO Center= 6.6D-02, -1.8D-02, -5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984573 1 C s Vector 3 Occ=2.000000D+00 E=-9.446236D-01 MO Center= -5.4D-02, 1.9D-02, 1.6D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.596853 2 N s 5 0.206495 1 C pz 10 -0.194739 2 N s 14 -0.194208 2 N pz 11 0.188928 2 N s 2 0.173671 1 C s 1 -0.155929 1 C s 6 0.154640 1 C s 18 -0.155189 2 N pz Vector 4 Occ=2.000000D+00 E=-6.036212D-01 MO Center= 3.5D-02, -9.6D-03, -1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.399548 1 C s 5 -0.308755 1 C pz 19 0.289565 3 H s 15 -0.190146 2 N s 9 -0.178041 1 C pz 20 0.151828 3 H s Vector 5 Occ=2.000000D+00 E=-3.703718D-01 MO Center= -2.0D-01, 6.5D-02, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.466253 2 N s 14 0.278419 2 N pz 12 -0.267173 2 N px 16 -0.235452 2 N px 18 0.235975 2 N pz 5 -0.202178 1 C pz 3 -0.189593 1 C px 7 -0.187742 1 C px 6 -0.155983 1 C s Vector 6 Occ=2.000000D+00 E=-3.640808D-01 MO Center= -3.6D-02, 1.4D-02, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.362705 2 N py 4 0.348252 1 C py 17 0.320985 2 N py 8 0.315034 1 C py Vector 7 Occ=2.000000D+00 E=-3.603410D-01 MO Center= 5.5D-02, -1.3D-02, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.328603 2 N s 14 0.313533 2 N pz 3 0.292534 1 C px 18 0.271269 2 N pz 7 0.251526 1 C px 12 0.239649 2 N px 16 0.211296 2 N px Vector 8 Occ=0.000000D+00 E= 1.513539D-02 MO Center= 9.6D-02, -2.6D-02, -1.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.565847 1 C px 16 -0.560331 2 N px 6 0.522375 1 C s 20 -0.504370 3 H s 12 -0.369981 2 N px 3 0.341094 1 C px 8 -0.169983 1 C py 17 0.167928 2 N py 9 -0.165454 1 C pz Vector 9 Occ=0.000000D+00 E= 2.943621D-02 MO Center= -1.8D-02, 8.3D-03, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.645413 1 C py 17 -0.613047 2 N py 13 -0.385465 2 N py 4 0.368843 1 C py 7 0.193524 1 C px 16 -0.183819 2 N px Vector 10 Occ=0.000000D+00 E= 1.191905D-01 MO Center= -7.1D-02, 2.2D-02, -1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.665599 3 H s 6 1.635362 1 C s 9 -0.513870 1 C pz 7 -0.338494 1 C px 18 0.299403 2 N pz 15 -0.268253 2 N s 5 -0.239595 1 C pz 16 0.207947 2 N px 14 0.177487 2 N pz Vector 11 Occ=0.000000D+00 E= 3.623296D-01 MO Center= -7.4D-02, 2.4D-02, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.833487 1 C pz 15 -2.799325 2 N s 20 1.890118 3 H s 6 1.431562 1 C s 18 1.183771 2 N pz 7 -0.332366 1 C px 19 -0.315311 3 H s 16 -0.259088 2 N px 2 -0.168605 1 C s 5 0.161123 1 C pz Vector 12 Occ=0.000000D+00 E= 6.946043D-01 MO Center= 7.6D-02, -2.1D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.024914 1 C py 4 1.006740 1 C py 7 -0.307316 1 C px 3 0.301867 1 C px Vector 13 Occ=0.000000D+00 E= 6.984995D-01 MO Center= 2.1D-01, -6.2D-02, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.005157 1 C px 7 -1.001897 1 C px 4 -0.301335 1 C py 8 0.299962 1 C py 9 -0.236296 1 C pz 20 -0.226703 3 H s Vector 14 Occ=0.000000D+00 E= 8.384050D-01 MO Center= 1.9D-01, -5.6D-02, -4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.309783 1 C pz 15 -1.021352 2 N s 20 0.892343 3 H s 5 -0.842159 1 C pz 19 0.675302 3 H s 6 -0.316054 1 C s 14 -0.210985 2 N pz Vector 15 Occ=0.000000D+00 E= 9.948566D-01 MO Center= -5.6D-02, 2.0D-02, -2.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.472451 2 N pz 6 1.266950 1 C s 15 -1.211703 2 N s 19 0.858462 3 H s 5 0.678750 1 C pz 20 -0.626810 3 H s 9 0.573807 1 C pz 14 -0.419078 2 N pz 2 0.285514 1 C s Vector 16 Occ=0.000000D+00 E= 1.135936D+00 MO Center= -1.3D-01, 4.4D-02, 6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.142812 2 N py 13 -0.999421 2 N py 8 -0.441811 1 C py 16 0.342667 2 N px 12 -0.299672 2 N px Vector 17 Occ=0.000000D+00 E= 1.139480D+00 MO Center= -2.7D-01, 8.4D-02, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.101865 2 N px 12 -0.966706 2 N px 6 -0.440607 1 C s 7 -0.370316 1 C px 9 -0.344265 1 C pz 17 -0.330742 2 N py 13 0.290290 2 N py 2 0.272346 1 C s 14 0.223324 2 N pz 15 0.203290 2 N s center of mass -------------- x = -0.07045223 y = 0.02688222 z = 0.08238794 moments of inertia (a.u.) ------------------ 39.776342525750 0.273815343748 5.346291048927 0.273815343748 40.570055148904 -1.679096409610 5.346291048927 -1.679096409610 0.964350393772 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.047688 0.499417 0.499417 -0.951147 1 0 1 0 -0.016323 -0.189617 -0.189617 0.362910 1 0 0 1 -1.056481 -0.350476 -0.350476 -0.355530 2 2 0 0 -8.468932 -4.487696 -4.487696 0.506460 2 1 1 0 0.008330 0.085393 0.085393 -0.162456 2 1 0 1 0.224999 1.487999 1.487999 -2.751000 2 0 2 0 -8.446205 -4.249307 -4.249307 0.052409 2 0 1 1 -0.071363 -0.470370 -0.470370 0.869377 2 0 0 2 -7.390531 -15.829995 -15.829995 24.269460 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.124847 -0.033676 -0.960675 0.017589 -0.005267 0.003398 2 N -0.242881 0.080715 1.194916 -0.007817 0.002326 -0.009150 3 H -0.000062 -0.000044 -2.955893 -0.009772 0.002941 0.005752 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 2 energy= -92.904986 string: running bead 3 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 480.2 Time prior to 1st pass: 480.2 #quartets = 3.069D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8970350704 -1.17D+02 2.22D-03 2.00D-03 480.9 d= 0,ls=0.0,diis 2 -92.8974197575 -3.85D-04 2.21D-04 2.14D-05 481.0 d= 0,ls=0.0,diis 3 -92.8974242921 -4.53D-06 6.56D-05 9.61D-07 481.0 d= 0,ls=0.0,diis 4 -92.8974241803 1.12D-07 3.76D-05 2.55D-06 481.0 d= 0,ls=0.0,diis 5 -92.8974244491 -2.69D-07 6.56D-06 6.09D-08 481.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8974244564 -7.34D-09 1.37D-06 1.41D-09 481.1 d= 0,ls=0.0,diis 7 -92.8974244566 -1.93D-10 2.06D-07 6.83D-12 481.2 Total DFT energy = -92.897424456622 One electron energy = -171.935493138884 Coulomb energy = 67.770584582689 Exchange-Corr. energy = -12.558752596484 Nuclear repulsion energy = 23.826236696056 Numeric. integr. density = 14.000000041498 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428107D+01 MO Center= -2.3D-01, 7.6D-02, 5.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984936 2 N s Vector 2 Occ=2.000000D+00 E=-1.017851D+01 MO Center= 1.5D-01, -4.0D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984577 1 C s Vector 3 Occ=2.000000D+00 E=-9.447995D-01 MO Center= -8.7D-02, 3.1D-02, 1.2D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.571051 2 N s 10 -0.193657 2 N s 5 0.192505 1 C pz 11 0.191319 2 N s 14 -0.185507 2 N pz 2 0.174881 1 C s 6 0.162235 1 C s 1 -0.155660 1 C s Vector 4 Occ=2.000000D+00 E=-5.999352D-01 MO Center= 7.3D-02, -2.0D-02, -1.1D+00, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.405173 1 C s 5 -0.309598 1 C pz 19 0.289450 3 H s 15 -0.227333 2 N s 9 -0.166316 1 C pz 20 0.157160 3 H s Vector 5 Occ=2.000000D+00 E=-3.759996D-01 MO Center= -2.5D-01, 8.2D-02, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.468924 2 N s 12 -0.306911 2 N px 16 -0.268759 2 N px 14 0.211539 2 N pz 5 -0.207814 1 C pz 6 -0.195685 1 C s 7 -0.188027 1 C px 3 -0.175242 1 C px 18 0.174827 2 N pz Vector 6 Occ=2.000000D+00 E=-3.639634D-01 MO Center= -5.3D-02, 2.1D-02, 6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.364231 2 N py 4 0.345951 1 C py 17 0.324369 2 N py 8 0.313403 1 C py Vector 7 Occ=2.000000D+00 E=-3.555765D-01 MO Center= 1.2D-02, 2.9D-03, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.369161 2 N pz 15 0.337928 2 N s 18 0.315784 2 N pz 3 0.300561 1 C px 7 0.247414 1 C px 12 0.169114 2 N px 16 0.151651 2 N px Vector 8 Occ=0.000000D+00 E=-1.301974D-02 MO Center= 1.2D-01, -3.2D-02, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.669334 1 C s 20 -0.614043 3 H s 16 -0.498767 2 N px 7 0.464064 1 C px 12 -0.359260 2 N px 3 0.312826 1 C px 9 -0.184642 1 C pz 19 -0.153939 3 H s Vector 9 Occ=0.000000D+00 E= 2.760344D-02 MO Center= -1.5D-02, 9.5D-03, -4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643722 1 C py 17 -0.608775 2 N py 13 -0.384611 2 N py 4 0.371154 1 C py 7 0.192547 1 C px 16 -0.182094 2 N px Vector 10 Occ=0.000000D+00 E= 1.473803D-01 MO Center= -5.6D-02, 1.7D-02, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -1.722380 3 H s 6 1.598601 1 C s 9 -0.567441 1 C pz 7 -0.511068 1 C px 18 0.359233 2 N pz 15 -0.302365 2 N s 5 -0.266115 1 C pz 16 0.252072 2 N px 14 0.177441 2 N pz 3 -0.174127 1 C px Vector 11 Occ=0.000000D+00 E= 3.547267D-01 MO Center= -4.9D-02, 1.8D-02, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.671165 2 N s 9 2.586396 1 C pz 20 1.548845 3 H s 6 1.504556 1 C s 18 1.070518 2 N pz 7 -0.629818 1 C px 16 -0.467948 2 N px 19 -0.239323 3 H s 8 0.196943 1 C py Vector 12 Occ=0.000000D+00 E= 6.954996D-01 MO Center= 1.7D-01, -4.6D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.025019 1 C py 4 1.007019 1 C py 7 -0.306600 1 C px 3 0.301216 1 C px Vector 13 Occ=0.000000D+00 E= 7.105826D-01 MO Center= 4.0D-01, -1.2D-01, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.001751 1 C px 7 -0.944390 1 C px 9 -0.512991 1 C pz 20 -0.428058 3 H s 15 0.308659 2 N s 4 -0.299370 1 C py 8 0.280786 1 C py 6 -0.233990 1 C s 18 -0.203314 2 N pz 16 0.190585 2 N px Vector 14 Occ=0.000000D+00 E= 8.128777D-01 MO Center= 2.8D-01, -8.0D-02, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.917978 1 C pz 19 0.790835 3 H s 15 -0.754249 2 N s 5 -0.722655 1 C pz 20 0.572650 3 H s 6 -0.403130 1 C s 14 -0.249852 2 N pz 12 -0.183505 2 N px Vector 15 Occ=0.000000D+00 E= 9.666246D-01 MO Center= -1.1D-01, 3.8D-02, -2.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.278577 2 N pz 6 1.143415 1 C s 15 -0.949061 2 N s 20 -0.840882 3 H s 5 0.820956 1 C pz 19 0.809348 3 H s 2 0.358313 1 C s 14 -0.299003 2 N pz 16 -0.276739 2 N px 7 -0.189525 1 C px Vector 16 Occ=0.000000D+00 E= 1.133845D+00 MO Center= -2.4D-01, 7.8D-02, 5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141825 2 N py 13 -0.999229 2 N py 8 -0.440583 1 C py 16 0.341538 2 N px 12 -0.298885 2 N px Vector 17 Occ=0.000000D+00 E= 1.141785D+00 MO Center= -4.0D-01, 1.3D-01, 5.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.021707 2 N px 12 -0.914758 2 N px 6 -0.691119 1 C s 9 -0.480362 1 C pz 2 0.391903 1 C s 14 0.392050 2 N pz 18 -0.331120 2 N pz 17 -0.306704 2 N py 15 0.292936 2 N s 13 0.274915 2 N py center of mass -------------- x = -0.10421022 y = 0.04102293 z = 0.02232376 moments of inertia (a.u.) ------------------ 37.182404683395 1.028388296435 9.889889937444 1.028388296435 40.193350018817 -3.080148748825 9.889889937444 -3.080148748825 3.646534174132 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.080091 0.743425 0.743425 -1.406758 1 0 1 0 -0.027328 -0.290574 -0.290574 0.553820 1 0 0 1 -1.019358 0.073577 0.073577 -1.166512 2 2 0 0 -8.558646 -5.184693 -5.184693 1.810740 2 1 1 0 0.029431 0.300632 0.300632 -0.571833 2 1 0 1 0.411370 2.693461 2.693461 -4.975551 2 0 2 0 -8.476916 -4.329255 -4.329255 0.181593 2 0 1 1 -0.129098 -0.840636 -0.840636 1.552174 2 0 0 2 -7.283387 -15.027376 -15.027376 22.771366 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.277592 -0.076478 -0.974758 0.032119 -0.009602 0.001439 2 N -0.438894 0.144667 1.091118 -0.014484 0.004298 -0.010508 3 H -0.000053 0.000018 -2.955788 -0.017634 0.005305 0.009070 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 3 energy= -92.897424 string: running bead 4 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 7.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 481.4 Time prior to 1st pass: 481.4 #quartets = 3.070D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8852262526 -1.17D+02 3.15D-03 3.85D-03 481.7 d= 0,ls=0.0,diis 2 -92.8860142157 -7.88D-04 3.11D-04 4.47D-05 481.7 d= 0,ls=0.0,diis 3 -92.8860239306 -9.71D-06 1.21D-04 3.88D-06 481.8 d= 0,ls=0.0,diis 4 -92.8860230789 8.52D-07 7.78D-05 1.29D-05 481.8 d= 0,ls=0.0,diis 5 -92.8860244801 -1.40D-06 9.60D-06 7.40D-08 481.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.8860244901 -1.00D-08 2.27D-06 3.50D-09 481.9 d= 0,ls=0.0,diis 7 -92.8860244906 -4.92D-10 3.46D-07 1.76D-11 482.0 Total DFT energy = -92.886024490571 One electron energy = -171.869179682340 Coulomb energy = 67.732620021497 Exchange-Corr. energy = -12.551553572960 Nuclear repulsion energy = 23.802088743232 Numeric. integr. density = 13.999999708703 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428406D+01 MO Center= -3.1D-01, 1.0D-01, 5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984772 2 N s Vector 2 Occ=2.000000D+00 E=-1.017879D+01 MO Center= 2.3D-01, -6.4D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984607 1 C s Vector 3 Occ=2.000000D+00 E=-9.476526D-01 MO Center= -1.1D-01, 3.9D-02, 6.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.547535 2 N s 10 -0.192480 2 N s 11 0.193013 2 N s 2 0.176011 1 C s 5 0.172500 1 C pz 14 -0.172702 2 N pz 6 0.166704 1 C s 1 -0.155438 1 C s Vector 4 Occ=2.000000D+00 E=-5.908430D-01 MO Center= 1.1D-01, -3.0D-02, -1.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.413596 1 C s 5 -0.309243 1 C pz 19 0.286604 3 H s 15 -0.277785 2 N s 20 0.162378 3 H s 9 -0.158227 1 C pz Vector 5 Occ=2.000000D+00 E=-3.820079D-01 MO Center= -2.8D-01, 9.2D-02, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467117 2 N s 12 -0.330064 2 N px 16 -0.288597 2 N px 6 -0.231672 1 C s 5 -0.213085 1 C pz 7 -0.181287 1 C px 3 -0.155232 1 C px Vector 6 Occ=2.000000D+00 E=-3.648114D-01 MO Center= -6.2D-02, 2.6D-02, 2.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.366909 2 N py 4 0.342489 1 C py 17 0.329535 2 N py 8 0.309639 1 C py Vector 7 Occ=2.000000D+00 E=-3.511012D-01 MO Center= -1.3D-02, 1.2D-02, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402377 2 N pz 15 0.340909 2 N s 18 0.342350 2 N pz 3 0.311452 1 C px 7 0.246138 1 C px Vector 8 Occ=0.000000D+00 E=-3.916602D-02 MO Center= 1.2D-01, -2.9D-02, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.695587 1 C s 20 -0.602814 3 H s 16 -0.454854 2 N px 7 0.384050 1 C px 12 -0.348797 2 N px 3 0.290803 1 C px 19 -0.180977 3 H s 18 -0.179344 2 N pz Vector 9 Occ=0.000000D+00 E= 2.634222D-02 MO Center= 1.5D-03, 6.2D-03, -9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.643663 1 C py 17 -0.603704 2 N py 13 -0.383012 2 N py 4 0.374449 1 C py 7 0.191955 1 C px 16 -0.180039 2 N px Vector 10 Occ=0.000000D+00 E= 1.673180D-01 MO Center= -2.9D-02, 9.2D-03, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.838230 3 H s 6 -1.528703 1 C s 9 0.720408 1 C pz 7 0.587350 1 C px 18 -0.381237 2 N pz 5 0.303512 1 C pz 15 0.253429 2 N s 16 -0.250989 2 N px 3 0.186221 1 C px 8 -0.171845 1 C py Vector 11 Occ=0.000000D+00 E= 3.463300D-01 MO Center= 1.0D-01, -2.5D-02, -4.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.547431 2 N s 9 -2.236607 1 C pz 6 -1.692891 1 C s 20 -1.015284 3 H s 18 -0.946704 2 N pz 7 0.911751 1 C px 16 0.608267 2 N px 8 -0.282203 1 C py 17 -0.185758 2 N py Vector 12 Occ=0.000000D+00 E= 6.966205D-01 MO Center= 2.6D-01, -7.2D-02, -5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.024612 1 C py 4 1.007254 1 C py 7 -0.305565 1 C px 3 0.300388 1 C px Vector 13 Occ=0.000000D+00 E= 7.244821D-01 MO Center= 5.2D-01, -1.5D-01, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.978044 1 C px 7 -0.892720 1 C px 9 -0.842751 1 C pz 20 -0.543691 3 H s 15 0.420028 2 N s 4 -0.290735 1 C py 8 0.262352 1 C py 16 0.261732 2 N px 6 -0.233515 1 C s 18 -0.217305 2 N pz Vector 14 Occ=0.000000D+00 E= 8.054310D-01 MO Center= 2.3D-01, -6.6D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.316924 1 C pz 19 0.886790 3 H s 6 -0.652446 1 C s 5 -0.613668 1 C pz 14 -0.267723 2 N pz 18 -0.252634 2 N pz 15 -0.246950 2 N s 3 0.244357 1 C px 12 -0.182648 2 N px 20 0.182738 3 H s Vector 15 Occ=0.000000D+00 E= 9.343375D-01 MO Center= -1.1D-01, 3.8D-02, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.045923 1 C s 18 1.041294 2 N pz 20 -1.005077 3 H s 5 0.898692 1 C pz 19 0.780302 3 H s 15 -0.730287 2 N s 16 -0.397958 2 N px 2 0.363227 1 C s 9 -0.282077 1 C pz 7 -0.195678 1 C px Vector 16 Occ=0.000000D+00 E= 1.131007D+00 MO Center= -3.2D-01, 1.1D-01, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141710 2 N py 13 -0.998912 2 N py 8 -0.441472 1 C py 16 0.340485 2 N px 12 -0.297899 2 N px Vector 17 Occ=0.000000D+00 E= 1.140922D+00 MO Center= -4.8D-01, 1.5D-01, 4.8D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -0.979441 2 N px 12 0.891099 2 N px 6 0.757412 1 C s 9 0.504394 1 C pz 14 -0.491054 2 N pz 18 0.452923 2 N pz 2 -0.342241 1 C s 15 -0.335811 2 N s 17 0.294177 2 N py 5 -0.273916 1 C pz center of mass -------------- x = -0.11509285 y = 0.04745259 z = -0.06104787 moments of inertia (a.u.) ------------------ 33.269259410662 2.115531884614 13.154278416335 2.115531884614 39.510311777186 -4.073091944121 13.154278416335 -4.073091944121 7.540359499913 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.096030 0.824828 0.824828 -1.553626 1 0 1 0 -0.033078 -0.336798 -0.336798 0.640519 1 0 0 1 -0.964206 0.663953 0.663953 -2.292112 2 2 0 0 -8.701323 -6.162515 -6.162515 3.623707 2 1 1 0 0.064142 0.597745 0.597745 -1.131347 2 1 0 1 0.574958 3.527938 3.527938 -6.480917 2 0 2 0 -8.519826 -4.437503 -4.437503 0.355179 2 0 1 1 -0.178164 -1.087726 -1.087726 1.997288 2 0 0 2 -7.145862 -13.919004 -13.919004 20.692146 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.435986 -0.121139 -0.983393 0.041643 -0.012362 0.012496 2 N -0.595603 0.195350 0.937680 -0.016637 0.004870 -0.019996 3 H -0.000323 -0.000100 -2.955516 -0.025006 0.007492 0.007500 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 4 energy= -92.886024 string: running bead 5 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 482.1 Time prior to 1st pass: 482.1 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8706458077 -1.17D+02 4.09D-03 6.23D-03 482.4 d= 0,ls=0.0,diis 2 -92.8719533427 -1.31D-03 4.17D-04 7.76D-05 482.5 d= 0,ls=0.0,diis 3 -92.8719677053 -1.44D-05 2.62D-04 3.32D-05 482.5 d= 0,ls=0.0,diis 4 -92.8719661808 1.52D-06 1.50D-04 4.87D-05 482.5 d= 0,ls=0.0,diis 5 -92.8719715734 -5.39D-06 1.35D-05 8.68D-08 482.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8719715871 -1.36D-08 3.53D-06 7.93D-09 482.6 d= 0,ls=0.0,diis 7 -92.8719715882 -1.15D-09 5.16D-07 3.33D-11 482.7 Total DFT energy = -92.871971588218 One electron energy = -171.710896736636 Coulomb energy = 67.643705627758 Exchange-Corr. energy = -12.539604411529 Nuclear repulsion energy = 23.734823932189 Numeric. integr. density = 13.999999008384 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.428877D+01 MO Center= -4.0D-01, 1.3D-01, 4.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984727 2 N s Vector 2 Occ=2.000000D+00 E=-1.017995D+01 MO Center= 3.0D-01, -8.3D-02, -5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984665 1 C s Vector 3 Occ=2.000000D+00 E=-9.521178D-01 MO Center= -1.3D-01, 4.9D-02, -7.1D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.532040 2 N s 11 0.193389 2 N s 10 -0.191310 2 N s 2 0.176237 1 C s 6 0.168109 1 C s 1 -0.154647 1 C s 14 -0.155315 2 N pz Vector 4 Occ=2.000000D+00 E=-5.783269D-01 MO Center= 1.3D-01, -3.4D-02, -9.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.421858 1 C s 15 -0.334852 2 N s 5 -0.306346 1 C pz 19 0.280976 3 H s 20 0.166862 3 H s 9 -0.155714 1 C pz Vector 5 Occ=2.000000D+00 E=-3.883260D-01 MO Center= -3.2D-01, 1.1D-01, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.467757 2 N s 12 -0.342873 2 N px 16 -0.300454 2 N px 6 -0.265597 1 C s 5 -0.219760 1 C pz 7 -0.165124 1 C px Vector 6 Occ=2.000000D+00 E=-3.659994D-01 MO Center= -8.4D-02, 3.5D-02, -1.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.370260 2 N py 4 0.337647 1 C py 17 0.336505 2 N py 8 0.304543 1 C py Vector 7 Occ=2.000000D+00 E=-3.466517D-01 MO Center= -2.5D-02, 1.9D-02, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.413146 2 N pz 18 0.357155 2 N pz 3 0.325333 1 C px 15 0.324482 2 N s 7 0.244607 1 C px 6 0.161329 1 C s Vector 8 Occ=0.000000D+00 E=-6.029700D-02 MO Center= 8.3D-02, -1.7D-02, -3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.678692 1 C s 20 -0.569495 3 H s 16 -0.413464 2 N px 12 -0.327905 2 N px 7 0.322604 1 C px 3 0.269797 1 C px 18 -0.255631 2 N pz 19 -0.197775 3 H s 14 -0.181822 2 N pz Vector 9 Occ=0.000000D+00 E= 2.423802D-02 MO Center= 1.2D-02, 5.0D-03, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.642310 1 C py 17 -0.595816 2 N py 4 0.379022 1 C py 13 -0.380760 2 N py 7 0.191776 1 C px 16 -0.177895 2 N px Vector 10 Occ=0.000000D+00 E= 1.706283D-01 MO Center= -1.7D-02, 5.9D-03, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.883301 3 H s 6 -1.368112 1 C s 9 0.903740 1 C pz 7 0.560590 1 C px 18 -0.367262 2 N pz 5 0.339242 1 C pz 16 -0.239635 2 N px 3 0.181095 1 C px 8 -0.161757 1 C py Vector 11 Occ=0.000000D+00 E= 3.414703D-01 MO Center= 2.9D-01, -7.9D-02, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.449364 2 N s 6 -1.938461 1 C s 9 -1.820184 1 C pz 7 1.202121 1 C px 18 -0.836527 2 N pz 16 0.710845 2 N px 20 -0.415927 3 H s 8 -0.370239 1 C py 17 -0.217441 2 N py Vector 12 Occ=0.000000D+00 E= 6.979426D-01 MO Center= 3.3D-01, -9.4D-02, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.023830 1 C py 4 1.007044 1 C py 7 -0.305689 1 C px 3 0.300678 1 C px Vector 13 Occ=0.000000D+00 E= 7.326836D-01 MO Center= 5.8D-01, -1.7D-01, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.985496 1 C pz 3 0.919819 1 C px 7 -0.883407 1 C px 20 -0.531540 3 H s 5 0.337959 1 C pz 15 0.319391 2 N s 16 0.277009 2 N px 4 -0.272533 1 C py 8 0.257635 1 C py 2 0.156025 1 C s Vector 14 Occ=0.000000D+00 E= 8.251063D-01 MO Center= 1.5D-01, -3.9D-02, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.972442 1 C s 19 -0.879301 3 H s 9 -0.818506 1 C pz 5 0.573301 1 C pz 18 0.463684 2 N pz 3 -0.434077 1 C px 16 -0.353330 2 N px 15 -0.278544 2 N s 14 0.254820 2 N pz 12 0.150606 2 N px Vector 15 Occ=0.000000D+00 E= 9.026460D-01 MO Center= -7.6D-02, 2.8D-02, -6.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.097631 3 H s 5 -0.886800 1 C pz 6 -0.870531 1 C s 19 -0.829278 3 H s 18 -0.765118 2 N pz 15 0.526133 2 N s 9 0.476845 1 C pz 16 0.424089 2 N px 2 -0.335019 1 C s 3 0.197745 1 C px Vector 16 Occ=0.000000D+00 E= 1.126888D+00 MO Center= -4.1D-01, 1.3D-01, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140659 2 N py 13 -0.998007 2 N py 8 -0.441915 1 C py 16 0.340569 2 N px 12 -0.297977 2 N px Vector 17 Occ=0.000000D+00 E= 1.136030D+00 MO Center= -5.9D-01, 1.9D-01, 4.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.957885 2 N px 12 -0.859696 2 N px 6 -0.761257 1 C s 18 -0.623855 2 N pz 14 0.588401 2 N pz 9 -0.447071 1 C pz 15 0.384495 2 N s 17 -0.289876 2 N py 13 0.260340 2 N py 5 0.246671 1 C pz center of mass -------------- x = -0.14144937 y = 0.05938974 z = -0.15723784 moments of inertia (a.u.) ------------------ 28.531801660004 3.480666623805 15.182134039054 3.480666623805 38.804798431955 -4.703748988168 15.182134039054 -4.703748988168 12.409961606019 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.103650 1.006504 1.006504 -1.909357 1 0 1 0 -0.036518 -0.419078 -0.419078 0.801638 1 0 0 1 -0.895766 1.347503 1.347503 -3.590772 2 2 0 0 -8.932658 -7.436366 -7.436366 5.940074 2 1 1 0 0.122054 0.987776 0.987776 -1.853498 2 1 0 1 0.726587 4.007932 4.007932 -7.289278 2 0 2 0 -8.583784 -4.582783 -4.582783 0.581782 2 0 1 1 -0.223446 -1.224554 -1.224554 2.225663 2 0 0 2 -6.979402 -12.688327 -12.688327 18.397251 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.565844 -0.156897 -0.978660 0.049180 -0.014531 0.024654 2 N -0.757722 0.249021 0.748061 -0.016841 0.004857 -0.027576 3 H -0.000369 -0.000131 -2.955238 -0.032339 0.009674 0.002921 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 5 energy= -92.871972 string: running bead 6 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 482.8 Time prior to 1st pass: 482.8 #quartets = 3.071D+03 #integrals = 2.276D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8533904563 -1.17D+02 5.02D-03 8.94D-03 483.4 d= 0,ls=0.0,diis 2 -92.8552780903 -1.89D-03 5.65D-04 1.22D-04 483.4 d= 0,ls=0.0,diis 3 -92.8552889843 -1.09D-05 4.10D-04 1.54D-04 483.5 d= 0,ls=0.0,diis 4 -92.8553002447 -1.13D-05 1.66D-04 5.38D-05 483.5 d= 0,ls=0.0,diis 5 -92.8553063220 -6.08D-06 1.63D-05 1.02D-07 483.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8553063391 -1.71D-08 4.38D-06 1.14D-08 483.6 d= 0,ls=0.0,diis 7 -92.8553063408 -1.64D-09 7.58D-07 6.97D-11 483.7 Total DFT energy = -92.855306340750 One electron energy = -171.520301096400 Coulomb energy = 67.533024939556 Exchange-Corr. energy = -12.524575496067 Nuclear repulsion energy = 23.656545312161 Numeric. integr. density = 13.999999652012 Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429473D+01 MO Center= -4.8D-01, 1.6D-01, 2.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984742 2 N s Vector 2 Occ=2.000000D+00 E=-1.018192D+01 MO Center= 3.6D-01, -1.0D-01, -5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984736 1 C s Vector 3 Occ=2.000000D+00 E=-9.593597D-01 MO Center= -1.5D-01, 5.7D-02, -8.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.523214 2 N s 11 0.192734 2 N s 10 -0.190290 2 N s 2 0.175544 1 C s 6 0.165177 1 C s 3 -0.158341 1 C px 1 -0.153254 1 C s Vector 4 Occ=2.000000D+00 E=-5.625087D-01 MO Center= 1.3D-01, -3.4D-02, -9.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.425325 1 C s 15 -0.393285 2 N s 5 -0.300249 1 C pz 19 0.272525 3 H s 20 0.173882 3 H s 9 -0.157902 1 C pz Vector 5 Occ=2.000000D+00 E=-3.955925D-01 MO Center= -3.5D-01, 1.2D-01, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.472028 2 N s 12 -0.348945 2 N px 16 -0.304543 2 N px 6 -0.302888 1 C s 5 -0.222741 1 C pz Vector 6 Occ=2.000000D+00 E=-3.681952D-01 MO Center= -1.1D-01, 4.4D-02, -6.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.374387 2 N py 17 0.344861 2 N py 4 0.331900 1 C py 8 0.297745 1 C py Vector 7 Occ=2.000000D+00 E=-3.420908D-01 MO Center= -1.1D-02, 1.6D-02, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.402079 2 N pz 18 0.361637 2 N pz 3 0.339072 1 C px 15 0.288114 2 N s 6 0.255339 1 C s 7 0.235394 1 C px Vector 8 Occ=0.000000D+00 E=-7.613053D-02 MO Center= 3.0D-02, -1.9D-05, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.640211 1 C s 20 -0.546528 3 H s 16 -0.362202 2 N px 18 -0.336681 2 N pz 12 -0.291367 2 N px 7 0.271841 1 C px 14 -0.256107 2 N pz 3 0.244654 1 C px 19 -0.211053 3 H s Vector 9 Occ=0.000000D+00 E= 2.217621D-02 MO Center= 2.8D-02, 2.1D-03, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.641092 1 C py 17 -0.586463 2 N py 4 0.384710 1 C py 13 -0.377962 2 N py 7 0.191871 1 C px 16 -0.175522 2 N px Vector 10 Occ=0.000000D+00 E= 1.566418D-01 MO Center= 6.0D-03, 1.4D-04, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.781439 3 H s 6 -1.139516 1 C s 9 1.012233 1 C pz 7 0.467983 1 C px 5 0.368618 1 C pz 18 -0.343424 2 N pz 16 -0.215833 2 N px 3 0.164126 1 C px Vector 11 Occ=0.000000D+00 E= 3.427968D-01 MO Center= 4.4D-01, -1.3D-01, -5.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.384845 2 N s 6 -2.164831 1 C s 7 1.472815 1 C px 9 -1.389869 1 C pz 16 0.807200 2 N px 18 -0.720765 2 N pz 8 -0.451494 1 C py 17 -0.247133 2 N py Vector 12 Occ=0.000000D+00 E= 6.991973D-01 MO Center= 4.0D-01, -1.1D-01, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022742 1 C py 4 1.006457 1 C py 7 -0.306096 1 C px 3 0.301223 1 C px Vector 13 Occ=0.000000D+00 E= 7.385790D-01 MO Center= 6.6D-01, -1.9D-01, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.994192 1 C pz 7 0.904578 1 C px 3 -0.871741 1 C px 20 0.514505 3 H s 5 -0.451753 1 C pz 8 -0.263080 1 C py 4 0.257427 1 C py 16 -0.248919 2 N px 2 -0.161559 1 C s 19 0.160759 3 H s Vector 14 Occ=0.000000D+00 E= 8.487770D-01 MO Center= 7.3D-02, -1.2D-02, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349834 1 C s 5 0.844249 1 C pz 9 -0.756731 1 C pz 18 0.725397 2 N pz 15 -0.714995 2 N s 16 -0.693713 2 N px 3 -0.589777 1 C px 19 -0.434057 3 H s 20 -0.330182 3 H s 17 0.213203 2 N py Vector 15 Occ=0.000000D+00 E= 8.799937D-01 MO Center= -6.5D-02, 2.1D-02, -1.3D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.158839 3 H s 20 -1.105475 3 H s 5 0.542245 1 C pz 9 -0.323373 1 C pz 2 0.259839 1 C s 18 0.213836 2 N pz 12 -0.172670 2 N px 14 -0.162775 2 N pz Vector 16 Occ=0.000000D+00 E= 1.121804D+00 MO Center= -4.9D-01, 1.6D-01, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.139876 2 N py 13 -0.996772 2 N py 8 -0.443746 1 C py 16 0.341150 2 N px 12 -0.298321 2 N px Vector 17 Occ=0.000000D+00 E= 1.128088D+00 MO Center= -6.0D-01, 1.9D-01, 5.3D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.083303 2 N pz 14 -0.900302 2 N pz 6 0.661339 1 C s 16 -0.659552 2 N px 12 0.549162 2 N px 15 -0.427828 2 N s 7 -0.404888 1 C px 17 0.205730 2 N py 3 0.186287 1 C px 9 0.171061 1 C pz center of mass -------------- x = -0.16451783 y = 0.06962716 z = -0.25841854 moments of inertia (a.u.) ------------------ 23.323465300701 4.984259507144 15.630930299249 4.984259507144 38.046173338373 -4.845894542706 15.630930299249 -4.845894542706 17.780763035994 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.097457 1.159125 1.159125 -2.220794 1 0 1 0 -0.035466 -0.487631 -0.487631 0.939797 1 0 0 1 -0.818189 2.069337 2.069337 -4.956864 2 2 0 0 -9.254010 -8.872084 -8.872084 8.490159 2 1 1 0 0.202940 1.424682 1.424682 -2.646423 2 1 0 1 0.838812 4.039252 4.039252 -7.239692 2 0 2 0 -8.668284 -4.749068 -4.749068 0.829852 2 0 1 1 -0.255372 -1.217676 -1.217676 2.179981 2 0 0 2 -6.787951 -11.459401 -11.459401 16.130851 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.682390 -0.189178 -0.951651 0.051514 -0.015105 0.040640 2 N -0.902078 0.296436 0.529736 -0.012422 0.003443 -0.035673 3 H -0.000589 -0.000189 -2.955109 -0.039092 0.011662 -0.004967 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 6 energy= -92.855306 string: running bead 7 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 5.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 483.9 Time prior to 1st pass: 483.9 #quartets = 3.072D+03 #integrals = 2.275D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300089 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600349 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8336711433 -1.16D+02 5.94D-03 1.15D-02 484.2 d= 0,ls=0.0,diis 2 -92.8361458172 -2.47D-03 7.40D-04 1.76D-04 484.3 d= 0,ls=0.0,diis 3 -92.8361438351 1.98D-06 5.64D-04 3.69D-04 484.3 d= 0,ls=0.0,diis 4 -92.8361793843 -3.55D-05 1.72D-04 5.09D-05 484.4 d= 0,ls=0.0,diis 5 -92.8361852342 -5.85D-06 1.82D-05 1.08D-07 484.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8361852529 -1.87D-08 5.00D-06 1.35D-08 484.4 d= 0,ls=0.0,diis 7 -92.8361852549 -1.95D-09 1.06D-06 1.40D-10 484.5 Total DFT energy = -92.836185254864 One electron energy = -171.197586552556 Coulomb energy = 67.347639038365 Exchange-Corr. energy = -12.503371424508 Nuclear repulsion energy = 23.517133683835 Numeric. integr. density = 13.999999198950 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430259D+01 MO Center= -5.3D-01, 1.7D-01, 1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984752 2 N s Vector 2 Occ=2.000000D+00 E=-1.018561D+01 MO Center= 4.3D-01, -1.2D-01, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984806 1 C s Vector 3 Occ=2.000000D+00 E=-9.683798D-01 MO Center= -1.6D-01, 5.9D-02, -1.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.521198 2 N s 11 0.191334 2 N s 10 -0.189563 2 N s 3 -0.177390 1 C px 2 0.173587 1 C s 6 0.158066 1 C s 1 -0.150803 1 C s 12 0.150169 2 N px Vector 4 Occ=2.000000D+00 E=-5.436095D-01 MO Center= 1.2D-01, -2.9D-02, -8.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -0.446660 2 N s 6 0.417713 1 C s 5 -0.289276 1 C pz 19 0.261010 3 H s 20 0.186299 3 H s 9 -0.163041 1 C pz Vector 5 Occ=2.000000D+00 E=-4.048165D-01 MO Center= -3.7D-01, 1.3D-01, -7.7D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.483880 2 N s 12 -0.347957 2 N px 6 -0.346084 1 C s 16 -0.297216 2 N px 5 -0.219071 1 C pz Vector 6 Occ=2.000000D+00 E=-3.709687D-01 MO Center= -1.2D-01, 5.0D-02, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.379383 2 N py 17 0.355051 2 N py 4 0.325016 1 C py 8 0.289554 1 C py Vector 7 Occ=2.000000D+00 E=-3.369033D-01 MO Center= 5.7D-02, -3.4D-03, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367964 1 C s 14 0.366684 2 N pz 3 0.352250 1 C px 18 0.350173 2 N pz 15 0.226824 2 N s 7 0.217241 1 C px Vector 8 Occ=0.000000D+00 E=-8.720641D-02 MO Center= -2.9D-02, 1.9D-02, -4.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.581129 1 C s 20 -0.546219 3 H s 18 -0.415910 2 N pz 14 -0.323222 2 N pz 16 -0.295379 2 N px 12 -0.239485 2 N px 7 0.227024 1 C px 19 -0.223729 3 H s 3 0.212251 1 C px Vector 9 Occ=0.000000D+00 E= 1.925128D-02 MO Center= 6.3D-02, -6.9D-03, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.638442 1 C py 17 -0.574306 2 N py 4 0.392148 1 C py 13 -0.374593 2 N py 7 0.191312 1 C px 16 -0.172094 2 N px Vector 10 Occ=0.000000D+00 E= 1.271486D-01 MO Center= 6.4D-02, -1.6D-02, -1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.554853 3 H s 9 1.012071 1 C pz 6 -0.893791 1 C s 5 0.395551 1 C pz 7 0.364597 1 C px 18 -0.322387 2 N pz 16 -0.170349 2 N px Vector 11 Occ=0.000000D+00 E= 3.495510D-01 MO Center= 5.4D-01, -1.5D-01, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.336321 2 N s 6 2.300744 1 C s 7 -1.691562 1 C px 9 0.998131 1 C pz 16 -0.908591 2 N px 18 0.578839 2 N pz 8 0.515872 1 C py 20 -0.473681 3 H s 17 0.277476 2 N py 12 -0.151603 2 N px Vector 12 Occ=0.000000D+00 E= 7.004909D-01 MO Center= 4.7D-01, -1.3D-01, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021851 1 C py 4 1.005612 1 C py 7 -0.306205 1 C px 3 0.301339 1 C px Vector 13 Occ=0.000000D+00 E= 7.450342D-01 MO Center= 7.5D-01, -2.1D-01, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.033907 1 C pz 7 0.897155 1 C px 3 -0.810723 1 C px 5 -0.598299 1 C pz 20 0.563607 3 H s 8 -0.259532 1 C py 4 0.237553 1 C py 16 -0.200737 2 N px 2 -0.175761 1 C s Vector 14 Occ=0.000000D+00 E= 8.320857D-01 MO Center= 1.0D-01, -1.9D-02, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.122010 1 C s 5 0.907352 1 C pz 9 -0.762514 1 C pz 20 -0.753615 3 H s 16 -0.696728 2 N px 3 -0.657167 1 C px 15 -0.571055 2 N s 18 0.550664 2 N pz 19 0.235053 3 H s 17 0.213736 2 N py Vector 15 Occ=0.000000D+00 E= 8.832863D-01 MO Center= -9.8D-02, 3.1D-02, -1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.246399 3 H s 20 -0.896701 3 H s 15 0.662315 2 N s 6 -0.651196 1 C s 16 0.457220 2 N px 7 0.405984 1 C px 18 -0.377914 2 N pz 3 0.229794 1 C px 12 -0.173942 2 N px Vector 16 Occ=0.000000D+00 E= 1.106811D+00 MO Center= -4.9D-01, 1.6D-01, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.233388 2 N pz 14 -1.029704 2 N pz 7 -0.433034 1 C px 6 0.321989 1 C s 9 -0.266275 1 C pz 15 -0.259890 2 N s Vector 17 Occ=0.000000D+00 E= 1.115287D+00 MO Center= -5.3D-01, 1.8D-01, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.138674 2 N py 13 -0.995326 2 N py 8 -0.445649 1 C py 16 0.341209 2 N px 12 -0.298254 2 N px center of mass -------------- x = -0.15648271 y = 0.06992645 z = -0.34975716 moments of inertia (a.u.) ------------------ 18.372826843110 6.451348989373 14.418376129639 6.451348989373 37.495437138893 -4.468187128887 14.418376129639 -4.468187128887 23.069429973137 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.069538 1.090893 1.090893 -2.112248 1 0 1 0 -0.027481 -0.485641 -0.485641 0.943800 1 0 0 1 -0.737794 2.726123 2.726123 -6.190039 2 2 0 0 -9.649159 -10.263177 -10.263177 10.877194 2 1 1 0 0.297307 1.835131 1.835131 -3.372954 2 1 0 1 0.879437 3.673895 3.673895 -6.468353 2 0 2 0 -8.781675 -4.917127 -4.917127 1.052578 2 0 1 1 -0.264024 -1.083955 -1.083955 1.903886 2 0 0 2 -6.598764 -10.391168 -10.391168 14.183572 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.809890 -0.224558 -0.894595 0.049734 -0.014428 0.052794 2 N -0.995824 0.327331 0.304649 -0.007075 0.001789 -0.036796 3 H -0.000821 -0.000172 -2.955012 -0.042660 0.012639 -0.015999 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- string: finished bead 7 energy= -92.836185 string: running bead 8 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 484.8 Time prior to 1st pass: 484.8 #quartets = 3.073D+03 #integrals = 2.273D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300087 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600339 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8137409448 -1.16D+02 6.74D-03 1.34D-02 484.9 d= 0,ls=0.0,diis 2 -92.8167260502 -2.99D-03 8.61D-04 2.23D-04 485.0 d= 0,ls=0.0,diis 3 -92.8167178928 8.16D-06 6.69D-04 5.09D-04 485.0 d= 0,ls=0.0,diis 4 -92.8167687966 -5.09D-05 1.86D-04 5.42D-05 485.1 d= 0,ls=0.0,diis 5 -92.8167750598 -6.26D-06 1.88D-05 9.01D-08 485.1 Resetting Diis d= 0,ls=0.0,diis 6 -92.8167750772 -1.74D-08 4.63D-06 1.09D-08 485.2 d= 0,ls=0.0,diis 7 -92.8167750787 -1.52D-09 1.35D-06 2.47D-10 485.2 Total DFT energy = -92.816775078685 One electron energy = -170.792326434847 Coulomb energy = 67.115044303211 Exchange-Corr. energy = -12.479644574204 Nuclear repulsion energy = 23.340151627154 Numeric. integr. density = 13.999999487778 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431128D+01 MO Center= -5.5D-01, 1.8D-01, 4.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984719 2 N s Vector 2 Occ=2.000000D+00 E=-1.019058D+01 MO Center= 5.0D-01, -1.4D-01, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984844 1 C s Vector 3 Occ=2.000000D+00 E=-9.783314D-01 MO Center= -1.4D-01, 5.4D-02, -2.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.525503 2 N s 3 -0.189894 1 C px 10 -0.189357 2 N s 11 0.189626 2 N s 2 0.170491 1 C s 12 0.163199 2 N px Vector 4 Occ=2.000000D+00 E=-5.233168D-01 MO Center= 8.7D-02, -1.9D-02, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.480913 2 N s 6 -0.391383 1 C s 5 0.274926 1 C pz 19 -0.247856 3 H s 20 -0.204230 3 H s 9 0.169659 1 C pz 14 0.157036 2 N pz Vector 5 Occ=2.000000D+00 E=-4.167589D-01 MO Center= -3.7D-01, 1.2D-01, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.503234 2 N s 6 -0.394058 1 C s 12 -0.339090 2 N px 16 -0.276696 2 N px 5 -0.203392 1 C pz 20 0.151024 3 H s Vector 6 Occ=2.000000D+00 E=-3.741625D-01 MO Center= -1.2D-01, 5.0D-02, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.384738 2 N py 17 0.366050 2 N py 4 0.317668 1 C py 8 0.280479 1 C py Vector 7 Occ=2.000000D+00 E=-3.312007D-01 MO Center= 1.8D-01, -4.0D-02, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483353 1 C s 3 0.364259 1 C px 18 0.313755 2 N pz 14 0.307476 2 N pz 12 -0.212550 2 N px 7 0.194133 1 C px 16 -0.190244 2 N px 15 0.151928 2 N s Vector 8 Occ=0.000000D+00 E=-9.186210D-02 MO Center= -8.7D-02, 3.5D-02, -5.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.584171 3 H s 6 -0.505875 1 C s 18 0.484440 2 N pz 14 0.374993 2 N pz 19 0.237364 3 H s 16 0.213005 2 N px 7 -0.185850 1 C px 12 0.175584 2 N px 3 -0.171071 1 C px Vector 9 Occ=0.000000D+00 E= 1.598046D-02 MO Center= 1.2D-01, -2.3D-02, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.634644 1 C py 17 -0.560670 2 N py 4 0.400773 1 C py 13 -0.370727 2 N py 7 0.190416 1 C px 16 -0.168222 2 N px Vector 10 Occ=0.000000D+00 E= 8.738564D-02 MO Center= 1.6D-01, -4.2D-02, -9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.270703 3 H s 9 0.947287 1 C pz 6 -0.661137 1 C s 5 0.425158 1 C pz 18 -0.308693 2 N pz 7 0.272805 1 C px Vector 11 Occ=0.000000D+00 E= 3.597238D-01 MO Center= 6.0D-01, -1.7D-01, -5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.335097 1 C s 15 -2.295934 2 N s 7 -1.850392 1 C px 16 -1.004034 2 N px 9 0.665277 1 C pz 20 -0.639741 3 H s 8 0.561207 1 C py 18 0.405242 2 N pz 17 0.304915 2 N py 12 -0.180754 2 N px Vector 12 Occ=0.000000D+00 E= 7.017997D-01 MO Center= 5.5D-01, -1.5D-01, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021123 1 C py 4 1.004304 1 C py 7 -0.306375 1 C px 3 0.301329 1 C px Vector 13 Occ=0.000000D+00 E= 7.484336D-01 MO Center= 7.7D-01, -2.2D-01, -9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.146228 1 C pz 5 -0.796404 1 C pz 7 0.762940 1 C px 20 0.726416 3 H s 3 -0.658975 1 C px 8 -0.218538 1 C py 4 0.190510 1 C py 2 -0.177566 1 C s 6 -0.172099 1 C s Vector 14 Occ=0.000000D+00 E= 8.119933D-01 MO Center= 2.1D-01, -5.2D-02, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.961373 1 C s 3 -0.855231 1 C px 16 -0.716079 2 N px 5 0.711323 1 C pz 9 -0.589579 1 C pz 20 -0.547376 3 H s 15 -0.480178 2 N s 18 0.371722 2 N pz 4 0.263039 1 C py 17 0.218214 2 N py Vector 15 Occ=0.000000D+00 E= 8.625805D-01 MO Center= -5.3D-02, 1.7D-02, -1.4D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.235261 3 H s 20 -0.987544 3 H s 15 0.803209 2 N s 7 0.585102 1 C px 6 -0.546827 1 C s 16 0.523690 2 N px 18 -0.485686 2 N pz 8 -0.174676 1 C py 17 -0.161522 2 N py 12 -0.153169 2 N px Vector 16 Occ=0.000000D+00 E= 1.091329D+00 MO Center= -5.4D-01, 1.8D-01, 7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.093500 2 N pz 14 -0.988960 2 N pz 9 -0.372670 1 C pz 16 0.368824 2 N px 12 -0.299168 2 N px 6 0.282725 1 C s 7 -0.259838 1 C px 2 -0.215706 1 C s Vector 17 Occ=0.000000D+00 E= 1.108000D+00 MO Center= -5.5D-01, 1.8D-01, 5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137167 2 N py 13 -0.993736 2 N py 8 -0.447956 1 C py 16 0.341193 2 N px 12 -0.298158 2 N px center of mass -------------- x = -0.11542278 y = 0.05697049 z = -0.41979308 moments of inertia (a.u.) ------------------ 14.192803967904 7.714121506031 11.692208771638 7.714121506031 37.203449890712 -3.615297312037 11.692208771638 -3.615297312037 27.705128146634 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.025207 0.791524 0.791524 -1.557842 1 0 1 0 -0.013624 -0.391199 -0.391199 0.768773 1 0 0 1 -0.669680 3.232897 3.232897 -7.135474 2 2 0 0 -10.085334 -11.471282 -11.471282 12.857229 2 1 1 0 0.396093 2.170713 2.170713 -3.945333 2 1 0 1 0.818615 3.004220 3.004220 -5.189825 2 0 2 0 -8.913456 -5.065368 -5.065368 1.217280 2 0 1 1 -0.241591 -0.863278 -0.863278 1.484966 2 0 0 2 -6.413229 -9.523649 -9.523649 12.634069 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.946619 -0.265129 -0.800786 0.040345 -0.011599 0.055942 2 N -1.033766 0.337113 0.089150 -0.001576 0.000218 -0.028159 3 H -0.001194 -0.000244 -2.954808 -0.038768 0.011380 -0.027783 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 8 energy= -92.816775 string: running bead 9 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 485.4 Time prior to 1st pass: 485.4 #quartets = 3.073D+03 #integrals = 2.272D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300087 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600339 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7983244347 -1.16D+02 7.36D-03 1.45D-02 485.6 d= 0,ls=0.0,diis 2 -92.8017105405 -3.39D-03 8.48D-04 2.45D-04 485.7 d= 0,ls=0.0,diis 3 -92.8017208565 -1.03D-05 6.62D-04 3.94D-04 485.7 d= 0,ls=0.0,diis 4 -92.8017571875 -3.63D-05 2.18D-04 7.18D-05 485.8 d= 0,ls=0.0,diis 5 -92.8017653870 -8.20D-06 2.05D-05 9.20D-08 485.8 Resetting Diis d= 0,ls=0.0,diis 6 -92.8017654062 -1.91D-08 4.75D-06 1.14D-08 485.8 d= 0,ls=0.0,diis 7 -92.8017654078 -1.62D-09 1.71D-06 4.00D-10 485.9 Total DFT energy = -92.801765407805 One electron energy = -170.365405715623 Coulomb energy = 66.872704470320 Exchange-Corr. energy = -12.459272783749 Nuclear repulsion energy = 23.150208621248 Numeric. integr. density = 13.999999419423 Total iterative time = 0.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431895D+01 MO Center= -5.5D-01, 1.7D-01, -6.3D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984664 2 N s Vector 2 Occ=2.000000D+00 E=-1.019608D+01 MO Center= 5.6D-01, -1.6D-01, -3.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984843 1 C s Vector 3 Occ=2.000000D+00 E=-9.869317D-01 MO Center= -1.2D-01, 4.2D-02, -2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.533605 2 N s 3 -0.195767 1 C px 10 -0.189593 2 N s 11 0.187909 2 N s 12 0.172207 2 N px 2 0.166620 1 C s Vector 4 Occ=2.000000D+00 E=-5.042301D-01 MO Center= 4.3D-02, -9.5D-03, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.478976 2 N s 6 -0.339315 1 C s 5 0.262216 1 C pz 19 -0.237123 3 H s 20 -0.225774 3 H s 14 0.201616 2 N pz 9 0.176991 1 C pz 18 0.164938 2 N pz Vector 5 Occ=2.000000D+00 E=-4.314817D-01 MO Center= -3.7D-01, 1.2D-01, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.535203 2 N s 6 -0.448150 1 C s 12 -0.321670 2 N px 16 -0.244613 2 N px 5 -0.168562 1 C pz 20 0.166986 3 H s 2 -0.156689 1 C s Vector 6 Occ=2.000000D+00 E=-3.767370D-01 MO Center= -1.2D-01, 4.2D-02, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.389179 2 N py 17 0.376298 2 N py 4 0.310873 1 C py 8 0.272269 1 C py Vector 7 Occ=2.000000D+00 E=-3.255004D-01 MO Center= 3.1D-01, -8.8D-02, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.577225 1 C s 3 0.373642 1 C px 12 -0.264963 2 N px 16 -0.255872 2 N px 18 0.248604 2 N pz 14 0.228676 2 N pz 7 0.175737 1 C px Vector 8 Occ=0.000000D+00 E=-8.797672D-02 MO Center= -1.4D-01, 4.6D-02, -7.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.667370 3 H s 18 0.534693 2 N pz 6 -0.420832 1 C s 14 0.404961 2 N pz 19 0.251336 3 H s Vector 9 Occ=0.000000D+00 E= 1.237160D-02 MO Center= 1.7D-01, -4.5D-02, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629078 1 C py 17 -0.547094 2 N py 4 0.409380 1 C py 13 -0.366687 2 N py 7 0.189643 1 C px 16 -0.164927 2 N px Vector 10 Occ=0.000000D+00 E= 4.533622D-02 MO Center= 2.6D-01, -7.5D-02, -7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.983159 3 H s 9 0.871855 1 C pz 6 -0.460726 1 C s 5 0.455791 1 C pz 18 -0.308782 2 N pz 7 0.185909 1 C px 14 -0.162929 2 N pz Vector 11 Occ=0.000000D+00 E= 3.698374D-01 MO Center= 6.3D-01, -1.9D-01, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290044 1 C s 15 -2.250970 2 N s 7 -1.945621 1 C px 16 -1.077879 2 N px 20 -0.652484 3 H s 8 0.588013 1 C py 9 0.364961 1 C pz 17 0.325778 2 N py 12 -0.207125 2 N px 18 0.206601 2 N pz Vector 12 Occ=0.000000D+00 E= 7.031726D-01 MO Center= 6.1D-01, -1.8D-01, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.020578 1 C py 4 1.002405 1 C py 7 -0.307663 1 C px 3 0.302185 1 C px Vector 13 Occ=0.000000D+00 E= 7.417456D-01 MO Center= 6.3D-01, -1.8D-01, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.175504 1 C pz 20 0.939494 3 H s 5 -0.887248 1 C pz 7 0.493908 1 C px 3 -0.467440 1 C px 19 -0.347203 3 H s 16 -0.164670 2 N px Vector 14 Occ=0.000000D+00 E= 7.922960D-01 MO Center= 2.5D-01, -7.0D-02, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.887513 1 C px 6 -0.862769 1 C s 16 0.823368 2 N px 15 0.666051 2 N s 5 -0.577486 1 C pz 9 0.527192 1 C pz 18 -0.380950 2 N pz 19 0.347502 3 H s 4 -0.269901 1 C py 17 -0.249763 2 N py Vector 15 Occ=0.000000D+00 E= 8.358300D-01 MO Center= 2.3D-01, -6.8D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.113108 3 H s 20 -1.022145 3 H s 7 0.714458 1 C px 15 0.524569 2 N s 3 -0.453931 1 C px 18 -0.346518 2 N pz 8 -0.214807 1 C py 12 -0.196390 2 N px 14 0.165562 2 N pz Vector 16 Occ=0.000000D+00 E= 1.085127D+00 MO Center= -5.0D-01, 1.6D-01, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.002948 2 N pz 14 0.934999 2 N pz 2 0.530435 1 C s 16 -0.423152 2 N px 6 -0.416383 1 C s 9 0.380517 1 C pz 12 0.284435 2 N px Vector 17 Occ=0.000000D+00 E= 1.101036D+00 MO Center= -5.6D-01, 1.7D-01, -6.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.134463 2 N py 13 -0.992107 2 N py 8 -0.449112 1 C py 16 0.341998 2 N px 12 -0.299083 2 N px center of mass -------------- x = -0.07150528 y = 0.03112470 z = -0.47013428 moments of inertia (a.u.) ------------------ 11.056809484885 8.706248110090 7.693642926988 8.706248110090 37.199000285549 -2.353613471398 7.693642926988 -2.353613471398 31.410528581962 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.013350 0.475767 0.475767 -0.964885 1 0 1 0 0.001459 -0.209179 -0.209179 0.419817 1 0 0 1 -0.630723 3.592077 3.592077 -7.814877 2 2 0 0 -10.515386 -12.485467 -12.485467 14.455549 2 1 1 0 0.492034 2.437345 2.437345 -4.382656 2 1 0 1 0.614625 2.002656 2.002656 -3.390687 2 0 2 0 -9.040060 -5.185032 -5.185032 1.330004 2 0 1 1 -0.181641 -0.580493 -0.580493 0.979345 2 0 0 2 -6.216346 -8.871532 -8.871532 11.526718 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.062071 -0.311419 -0.670515 0.025501 -0.007502 0.045643 2 N -1.047962 0.326915 -0.119614 -0.000437 0.000099 -0.008082 3 H -0.001578 -0.000068 -2.954493 -0.025063 0.007403 -0.037561 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 9 energy= -92.801765 string: running bead 10 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 486.1 Time prior to 1st pass: 486.1 #quartets = 3.074D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300085 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600328 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7916832666 -1.16D+02 7.71D-03 1.47D-02 486.4 d= 0,ls=0.0,diis 2 -92.7952936671 -3.61D-03 7.47D-04 2.45D-04 486.4 d= 0,ls=0.0,diis 3 -92.7953301055 -3.64D-05 5.66D-04 1.77D-04 486.5 d= 0,ls=0.0,diis 4 -92.7953388014 -8.70D-06 2.59D-04 1.04D-04 486.6 d= 0,ls=0.0,diis 5 -92.7953504829 -1.17D-05 2.28D-05 1.15D-07 486.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.7953505073 -2.44D-08 5.57D-06 1.38D-08 486.6 d= 0,ls=0.0,diis 7 -92.7953505094 -2.07D-09 2.33D-06 7.46D-10 486.7 Total DFT energy = -92.795350509373 One electron energy = -170.063093187174 Coulomb energy = 66.703554712805 Exchange-Corr. energy = -12.448838959589 Nuclear repulsion energy = 23.013026924586 Numeric. integr. density = 13.999999589602 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432260D+01 MO Center= -5.3D-01, 1.6D-01, -1.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984636 2 N s Vector 2 Occ=2.000000D+00 E=-1.020121D+01 MO Center= 6.3D-01, -1.8D-01, -2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984810 1 C s Vector 3 Occ=2.000000D+00 E=-9.928525D-01 MO Center= -8.2D-02, 2.9D-02, -3.0D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.543022 2 N s 3 -0.195560 1 C px 10 -0.190174 2 N s 11 0.186251 2 N s 12 0.176623 2 N px 2 0.162703 1 C s Vector 4 Occ=2.000000D+00 E=-4.879281D-01 MO Center= 1.6D-02, -1.9D-03, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.376328 2 N s 5 0.260830 1 C pz 20 -0.262078 3 H s 14 0.258741 2 N pz 19 -0.238298 3 H s 18 0.229307 2 N pz 6 -0.211621 1 C s 9 0.183550 1 C pz Vector 5 Occ=2.000000D+00 E=-4.472929D-01 MO Center= -3.4D-01, 1.1D-01, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.618080 2 N s 6 -0.526540 1 C s 12 -0.302104 2 N px 16 -0.210962 2 N px 2 -0.176145 1 C s Vector 6 Occ=2.000000D+00 E=-3.779420D-01 MO Center= -9.2D-02, 3.2D-02, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391563 2 N py 17 0.384229 2 N py 4 0.306477 1 C py 8 0.266653 1 C py Vector 7 Occ=2.000000D+00 E=-3.208068D-01 MO Center= 4.4D-01, -1.3D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.635575 1 C s 3 0.378338 1 C px 12 -0.295926 2 N px 16 -0.296763 2 N px 18 0.169239 2 N pz 7 0.166766 1 C px Vector 8 Occ=0.000000D+00 E=-7.328431D-02 MO Center= -1.6D-01, 4.9D-02, -9.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.809887 3 H s 18 0.550072 2 N pz 14 0.399362 2 N pz 6 -0.339301 1 C s 19 0.266799 3 H s 15 -0.242419 2 N s Vector 9 Occ=0.000000D+00 E= 8.565189D-03 MO Center= 3.6D-01, -1.0D-01, -4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.805026 1 C pz 20 0.674561 3 H s 5 0.478462 1 C pz 18 -0.347054 2 N pz 6 -0.288834 1 C s 14 -0.210562 2 N pz Vector 10 Occ=0.000000D+00 E= 9.495561D-03 MO Center= 2.3D-01, -6.5D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.623314 1 C py 17 -0.537416 2 N py 4 0.416589 1 C py 13 -0.363306 2 N py 7 0.187900 1 C px 16 -0.162004 2 N px Vector 11 Occ=0.000000D+00 E= 3.773207D-01 MO Center= 6.7D-01, -2.0D-01, -3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.207757 1 C s 15 -2.207999 2 N s 7 -1.976413 1 C px 16 -1.117675 2 N px 8 0.596157 1 C py 20 -0.567425 3 H s 17 0.336974 2 N py 12 -0.223696 2 N px Vector 12 Occ=0.000000D+00 E= 7.044088D-01 MO Center= 6.7D-01, -2.0D-01, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.021070 1 C py 4 1.000739 1 C py 7 -0.307802 1 C px 3 0.301672 1 C px Vector 13 Occ=0.000000D+00 E= 7.256734D-01 MO Center= 3.8D-01, -1.1D-01, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.144343 3 H s 9 0.939934 1 C pz 5 -0.709070 1 C pz 19 -0.642096 3 H s 3 -0.507175 1 C px 16 -0.356035 2 N px 7 0.346781 1 C px 15 -0.285864 2 N s 4 0.150541 1 C py Vector 14 Occ=0.000000D+00 E= 7.601316D-01 MO Center= 4.5D-01, -1.3D-01, -4.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.851062 1 C pz 5 -0.770156 1 C pz 3 0.634158 1 C px 16 0.632814 2 N px 6 -0.572535 1 C s 15 0.548908 2 N s 19 0.457609 3 H s 18 -0.293784 2 N pz 4 -0.193713 1 C py 20 -0.193455 3 H s Vector 15 Occ=0.000000D+00 E= 8.405435D-01 MO Center= 4.2D-01, -1.2D-01, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.878896 3 H s 20 -0.859215 3 H s 3 -0.754617 1 C px 7 0.661562 1 C px 6 0.358731 1 C s 18 -0.292123 2 N pz 15 0.266947 2 N s 12 -0.238015 2 N px 4 0.227077 1 C py 14 0.202197 2 N pz Vector 16 Occ=0.000000D+00 E= 1.083403D+00 MO Center= -3.1D-01, 9.7D-02, -2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.936066 2 N pz 14 -0.863967 2 N pz 2 -0.812982 1 C s 6 0.643626 1 C s 9 -0.346984 1 C pz 16 0.348651 2 N px 12 -0.199937 2 N px 20 -0.174990 3 H s 19 0.168635 3 H s Vector 17 Occ=0.000000D+00 E= 1.096125D+00 MO Center= -5.3D-01, 1.6D-01, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.131588 2 N py 13 -0.991611 2 N py 8 -0.449194 1 C py 16 0.341123 2 N px 12 -0.298926 2 N px center of mass -------------- x = 0.00943982 y = 0.00527978 z = -0.50674850 moments of inertia (a.u.) ------------------ 9.384495160843 9.282609722389 3.079382400795 9.282609722389 37.342380057267 -0.950037161332 3.079382400795 -0.950037161332 33.560678333629 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.033732 -0.080515 -0.080515 0.127297 1 0 1 0 0.008104 -0.031633 -0.031633 0.071370 1 0 0 1 -0.626208 3.841230 3.841230 -8.308668 2 2 0 0 -10.835236 -13.107280 -13.107280 15.379325 2 1 1 0 0.566623 2.603392 2.603392 -4.640160 2 1 0 1 0.313846 0.956765 0.956765 -1.599684 2 0 2 0 -9.128971 -5.264950 -5.264950 1.400929 2 0 1 1 -0.091109 -0.264274 -0.264274 0.437439 2 0 0 2 -6.040630 -8.564051 -8.564051 11.087471 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.184826 -0.349122 -0.530795 0.010077 -0.002951 0.026284 2 N -0.996884 0.309288 -0.310032 -0.004216 0.001331 0.018081 3 H -0.003472 0.001087 -2.953670 -0.005861 0.001620 -0.044365 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 10 energy= -92.795351 string: running bead 11 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 6.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 486.9 Time prior to 1st pass: 487.0 #quartets = 3.038D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300085 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600328 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.7951751131 -1.16D+02 7.78D-03 1.45D-02 487.7 d= 0,ls=0.0,diis 2 -92.7988070352 -3.63D-03 6.64D-04 2.36D-04 487.7 d= 0,ls=0.0,diis 3 -92.7988585936 -5.16D-05 3.94D-04 3.67D-05 487.8 d= 0,ls=0.0,diis 4 -92.7988541674 4.43D-06 2.30D-04 8.49D-05 487.8 d= 0,ls=0.0,diis 5 -92.7988635546 -9.39D-06 2.43D-05 1.82D-07 487.9 Resetting Diis d= 0,ls=0.0,diis 6 -92.7988635883 -3.37D-08 6.17D-06 1.58D-08 488.0 d= 0,ls=0.0,diis 7 -92.7988635908 -2.46D-09 2.66D-06 9.95D-10 488.0 Total DFT energy = -92.798863590773 One electron energy = -169.960958299918 Coulomb energy = 66.650581434666 Exchange-Corr. energy = -12.449839859464 Nuclear repulsion energy = 22.961353133943 Numeric. integr. density = 13.999999160439 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.432059D+01 MO Center= -4.8D-01, 1.5D-01, -2.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984655 2 N s Vector 2 Occ=2.000000D+00 E=-1.020542D+01 MO Center= 6.8D-01, -2.0D-01, -2.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984762 1 C s Vector 3 Occ=2.000000D+00 E=-9.946783D-01 MO Center= -3.8D-02, 1.5D-02, -3.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.553476 2 N s 3 -0.190531 1 C px 10 -0.191207 2 N s 11 0.184805 2 N s 12 0.177405 2 N px 2 0.159167 1 C s Vector 4 Occ=2.000000D+00 E=-4.865213D-01 MO Center= -8.7D-02, 2.9D-02, -6.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.315455 2 N pz 20 -0.296422 3 H s 18 0.285137 2 N pz 19 -0.236148 3 H s 5 0.222012 1 C pz Vector 5 Occ=2.000000D+00 E=-4.513647D-01 MO Center= -2.0D-01, 6.5D-02, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.711715 2 N s 6 -0.550267 1 C s 12 -0.255619 2 N px 16 -0.176365 2 N px 2 -0.169397 1 C s 10 -0.158118 2 N s Vector 6 Occ=2.000000D+00 E=-3.771769D-01 MO Center= -5.2D-02, 1.9D-02, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.391453 2 N py 17 0.389491 2 N py 4 0.304760 1 C py 8 0.263754 1 C py Vector 7 Occ=2.000000D+00 E=-3.177428D-01 MO Center= 5.3D-01, -1.6D-01, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.660361 1 C s 3 0.375813 1 C px 16 -0.315580 2 N px 12 -0.309672 2 N px 7 0.163105 1 C px Vector 8 Occ=0.000000D+00 E=-5.295960D-02 MO Center= -6.9D-03, 3.1D-03, -1.3D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.007823 3 H s 18 0.414807 2 N pz 15 -0.376290 2 N s 9 0.300610 1 C pz 6 -0.287975 1 C s 19 0.288597 3 H s 14 0.281438 2 N pz 5 0.211918 1 C pz Vector 9 Occ=0.000000D+00 E=-1.247542D-02 MO Center= 3.2D-01, -9.2D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.692041 1 C pz 18 -0.534205 2 N pz 5 0.439889 1 C pz 14 -0.346604 2 N pz Vector 10 Occ=0.000000D+00 E= 7.895151D-03 MO Center= 2.8D-01, -8.1D-02, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.618394 1 C py 17 -0.533048 2 N py 4 0.421498 1 C py 13 -0.360397 2 N py 7 0.186224 1 C px 16 -0.160519 2 N px Vector 11 Occ=0.000000D+00 E= 3.809779D-01 MO Center= 6.9D-01, -2.1D-01, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.167019 2 N s 6 2.116844 1 C s 7 -1.952377 1 C px 16 -1.122355 2 N px 8 0.587583 1 C py 20 -0.440445 3 H s 17 0.337523 2 N py 12 -0.226024 2 N px 18 -0.174839 2 N pz Vector 12 Occ=0.000000D+00 E= 7.056567D-01 MO Center= 7.3D-01, -2.2D-01, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022397 1 C py 4 0.999352 1 C py 7 -0.307861 1 C px 3 0.300911 1 C px Vector 13 Occ=0.000000D+00 E= 7.074590D-01 MO Center= 2.4D-01, -7.1D-02, -9.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.195028 3 H s 19 -0.781640 3 H s 3 -0.616584 1 C px 9 0.618230 1 C pz 5 -0.450908 1 C pz 16 -0.448155 2 N px 7 0.416096 1 C px 15 -0.320383 2 N s 4 0.184439 1 C py Vector 14 Occ=0.000000D+00 E= 7.420047D-01 MO Center= 6.8D-01, -2.0D-01, -1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.076296 1 C pz 5 -0.927890 1 C pz 3 0.479275 1 C px 16 0.374303 2 N px 6 -0.348871 1 C s 15 0.290603 2 N s 19 0.231386 3 H s 18 -0.158228 2 N pz Vector 15 Occ=0.000000D+00 E= 8.570237D-01 MO Center= 4.1D-01, -1.2D-01, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.851926 3 H s 19 -0.818457 3 H s 3 0.783119 1 C px 7 -0.535016 1 C px 6 -0.465454 1 C s 18 0.337455 2 N pz 12 0.288522 2 N px 4 -0.235287 1 C py 14 -0.235399 2 N pz 5 0.205581 1 C pz Vector 16 Occ=0.000000D+00 E= 1.082835D+00 MO Center= -4.2D-02, 1.6D-02, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047906 1 C s 6 -0.902970 1 C s 18 -0.853590 2 N pz 14 0.768081 2 N pz 9 0.307895 1 C pz 20 0.190416 3 H s 16 -0.189264 2 N px 19 -0.189222 3 H s Vector 17 Occ=0.000000D+00 E= 1.094016D+00 MO Center= -4.8D-01, 1.5D-01, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.128328 2 N py 13 -0.992320 2 N py 8 -0.447554 1 C py 16 0.339787 2 N px 12 -0.298830 2 N px center of mass -------------- x = 0.09560361 y = -0.02201350 z = -0.53494863 moments of inertia (a.u.) ------------------ 9.051107562277 9.432760137535 -1.925100047985 9.432760137535 37.552559786301 0.563406989507 -1.925100047985 0.563406989507 34.179612378627 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.020824 -0.655623 -0.655623 1.290423 1 0 1 0 0.004572 0.150724 0.150724 -0.296877 1 0 0 1 -0.648936 4.020067 4.020067 -8.689071 2 2 0 0 -10.984510 -13.388468 -13.388468 15.792426 2 1 1 0 0.604039 2.674224 2.674224 -4.744409 2 1 0 1 -0.059156 -0.168330 -0.168330 0.277505 2 0 2 0 -9.159395 -5.292679 -5.292679 1.425963 2 0 1 1 0.020591 0.072789 0.072789 -0.124986 2 0 0 2 -5.897299 -8.597373 -8.597373 11.297448 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.285217 -0.379839 -0.377935 0.001439 -0.000418 0.005920 2 N -0.916648 0.282917 -0.495447 -0.014080 0.004351 0.042228 3 H -0.004342 0.001733 -2.953331 0.012641 -0.003933 -0.048148 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 11 energy= -92.798864 string: running bead 12 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 488.3 Time prior to 1st pass: 488.3 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300083 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1600318 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8069451931 -1.16D+02 7.59D-03 1.38D-02 488.6 d= 0,ls=0.0,diis 2 -92.8103951774 -3.45D-03 6.45D-04 2.27D-04 488.6 d= 0,ls=0.0,diis 3 -92.8104478575 -5.27D-05 2.41D-04 9.60D-06 488.7 d= 0,ls=0.0,diis 4 -92.8104480879 -2.30D-07 1.15D-04 1.60D-05 488.7 d= 0,ls=0.0,diis 5 -92.8104496936 -1.61D-06 3.62D-05 1.07D-06 488.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8104498287 -1.35D-07 7.78D-06 2.88D-08 488.8 d= 0,ls=0.0,diis 7 -92.8104498333 -4.56D-09 2.58D-06 8.83D-10 488.8 Total DFT energy = -92.810449833295 One electron energy = -170.063147920877 Coulomb energy = 66.713743276195 Exchange-Corr. energy = -12.460757411928 Nuclear repulsion energy = 22.999712223315 Numeric. integr. density = 13.999998051431 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.431441D+01 MO Center= -4.3D-01, 1.3D-01, -3.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984712 2 N s Vector 2 Occ=2.000000D+00 E=-1.020741D+01 MO Center= 7.2D-01, -2.1D-01, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984708 1 C s Vector 3 Occ=2.000000D+00 E=-9.922197D-01 MO Center= 1.0D-02, 2.2D-03, -3.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.566075 2 N s 10 -0.193063 2 N s 11 0.184168 2 N s 3 -0.181197 1 C px 12 0.174214 2 N px 2 0.155996 1 C s 16 0.150587 2 N px Vector 4 Occ=2.000000D+00 E=-5.082975D-01 MO Center= -1.4D-01, 4.6D-02, -6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.319104 2 N pz 6 0.311428 1 C s 18 0.272592 2 N pz 20 -0.265456 3 H s 15 -0.230313 2 N s 19 -0.223238 3 H s 12 0.156005 2 N px Vector 5 Occ=2.000000D+00 E=-4.366233D-01 MO Center= -8.8D-02, 3.2D-02, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.643333 2 N s 6 -0.465559 1 C s 12 -0.229785 2 N px 16 -0.178983 2 N px Vector 6 Occ=2.000000D+00 E=-3.748429D-01 MO Center= -4.5D-03, 7.1D-03, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.394080 2 N py 13 0.390553 2 N py 4 0.303501 1 C py 8 0.260853 1 C py Vector 7 Occ=2.000000D+00 E=-3.156702D-01 MO Center= 6.0D-01, -1.7D-01, -6.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.672207 1 C s 3 0.361505 1 C px 16 -0.318923 2 N px 12 -0.308726 2 N px 7 0.155783 1 C px Vector 8 Occ=0.000000D+00 E=-5.435140D-02 MO Center= 3.7D-01, -1.1D-01, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.804021 3 H s 9 0.581508 1 C pz 5 0.420808 1 C pz 15 -0.364304 2 N s 19 0.247146 3 H s 6 -0.197392 1 C s Vector 9 Occ=0.000000D+00 E= 7.756632D-03 MO Center= 3.3D-01, -9.5D-02, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.616099 1 C py 17 -0.531948 2 N py 4 0.424571 1 C py 13 -0.356443 2 N py 7 0.186118 1 C px 16 -0.160698 2 N px Vector 10 Occ=0.000000D+00 E= 8.243029D-03 MO Center= 5.8D-02, -1.4D-02, -7.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.692863 2 N pz 20 0.690842 3 H s 14 0.423895 2 N pz 9 -0.409656 1 C pz 15 -0.396014 2 N s 5 -0.234927 1 C pz 16 -0.166012 2 N px Vector 11 Occ=0.000000D+00 E= 3.825467D-01 MO Center= 7.1D-01, -2.1D-01, -6.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.123229 2 N s 6 2.041065 1 C s 7 -1.885754 1 C px 16 -1.089922 2 N px 8 0.568083 1 C py 9 -0.372852 1 C pz 18 -0.365057 2 N pz 20 -0.336688 3 H s 17 0.327702 2 N py 12 -0.213499 2 N px Vector 12 Occ=0.000000D+00 E= 7.025300D-01 MO Center= 2.8D-01, -8.3D-02, -8.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.107228 3 H s 19 -0.767214 3 H s 3 -0.666942 1 C px 7 0.537996 1 C px 9 0.539706 1 C pz 16 -0.411724 2 N px 5 -0.393998 1 C pz 15 -0.213661 2 N s 4 0.199818 1 C py 8 -0.160246 1 C py Vector 13 Occ=0.000000D+00 E= 7.078827D-01 MO Center= 7.7D-01, -2.3D-01, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.023428 1 C py 4 0.998147 1 C py 7 -0.309175 1 C px 3 0.301540 1 C px Vector 14 Occ=0.000000D+00 E= 7.340566D-01 MO Center= 7.5D-01, -2.2D-01, -4.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.087221 1 C pz 5 -0.940425 1 C pz 3 0.465248 1 C px 16 0.238153 2 N px 6 -0.224301 1 C s 7 -0.217264 1 C px 20 0.169309 3 H s 15 0.151219 2 N s Vector 15 Occ=0.000000D+00 E= 8.783139D-01 MO Center= 3.4D-01, -9.8D-02, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.911939 3 H s 19 0.838057 3 H s 3 -0.736982 1 C px 6 0.521634 1 C s 7 0.390402 1 C px 18 -0.377424 2 N pz 12 -0.346435 2 N px 5 -0.266771 1 C pz 14 0.251754 2 N pz 4 0.221501 1 C py Vector 16 Occ=0.000000D+00 E= 1.081849D+00 MO Center= 2.1D-01, -5.6D-02, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.213979 1 C s 6 -1.114952 1 C s 18 -0.750672 2 N pz 14 0.650922 2 N pz 9 0.274812 1 C pz 19 -0.203619 3 H s 20 0.185311 3 H s 15 0.179715 2 N s Vector 17 Occ=0.000000D+00 E= 1.093631D+00 MO Center= -4.3D-01, 1.3D-01, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124637 2 N py 13 -0.993563 2 N py 8 -0.444693 1 C py 16 0.339747 2 N px 12 -0.300150 2 N px center of mass -------------- x = 0.18690735 y = -0.04583117 z = -0.55123564 moments of inertia (a.u.) ------------------ 10.134028183585 9.163371753537 -6.850984550009 9.163371753537 37.804204264189 2.038300570793 -6.850984550009 2.038300570793 33.189169347658 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.000563 -1.261122 -1.261122 2.522807 1 0 1 0 -0.003108 0.307610 0.307610 -0.618329 1 0 0 1 -0.693742 4.107509 4.107509 -8.908760 2 2 0 0 -10.937105 -13.311381 -13.311381 15.685657 2 1 1 0 0.598225 2.647646 2.647646 -4.697068 2 1 0 1 -0.438217 -1.239693 -1.239693 2.041168 2 0 2 0 -9.130869 -5.269444 -5.269444 1.408020 2 0 1 1 0.136726 0.408732 0.408732 -0.680737 2 0 0 2 -5.806116 -8.961686 -8.961686 12.117257 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.362195 -0.399438 -0.213460 0.002545 -0.000809 -0.009398 2 N -0.806418 0.253746 -0.667812 -0.028661 0.008900 0.057032 3 H -0.005439 0.002078 -2.953312 0.026116 -0.008092 -0.047634 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 12 energy= -92.810450 string: running bead 13 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 489.0 Time prior to 1st pass: 489.0 #quartets = 3.037D+03 #integrals = 2.266D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300438 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602193 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8234029712 -1.16D+02 7.12D-03 1.24D-02 489.2 d= 0,ls=0.0,diis 2 -92.8264579047 -3.05D-03 6.89D-04 2.18D-04 489.2 d= 0,ls=0.0,diis 3 -92.8264978801 -4.00D-05 4.61D-04 9.23D-05 489.3 d= 0,ls=0.0,diis 4 -92.8264982780 -3.98D-07 2.52D-04 9.30D-05 489.4 d= 0,ls=0.0,diis 5 -92.8265085691 -1.03D-05 3.12D-05 4.42D-07 489.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8265086407 -7.16D-08 7.85D-06 2.84D-08 489.4 d= 0,ls=0.0,diis 7 -92.8265086454 -4.71D-09 2.05D-06 5.49D-10 489.5 Total DFT energy = -92.826508645408 One electron energy = -170.303108336179 Coulomb energy = 66.853480762234 Exchange-Corr. energy = -12.478286296390 Nuclear repulsion energy = 23.101405224927 Numeric. integr. density = 13.999999879393 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430702D+01 MO Center= -3.6D-01, 1.2D-01, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984766 2 N s Vector 2 Occ=2.000000D+00 E=-1.020619D+01 MO Center= 7.4D-01, -2.1D-01, -1.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984656 1 C s Vector 3 Occ=2.000000D+00 E=-9.860180D-01 MO Center= 5.8D-02, -8.0D-03, -4.0D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.580497 2 N s 10 -0.195980 2 N s 11 0.185214 2 N s 3 -0.168124 1 C px 12 0.166726 2 N px 2 0.153183 1 C s Vector 4 Occ=2.000000D+00 E=-5.380609D-01 MO Center= -1.2D-01, 4.5D-02, -7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.332143 1 C s 14 0.331654 2 N pz 15 -0.264090 2 N s 18 0.263910 2 N pz 20 -0.234123 3 H s 19 -0.231040 3 H s Vector 5 Occ=2.000000D+00 E=-4.196290D-01 MO Center= -3.2D-02, 2.0D-02, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.578700 2 N s 6 -0.413372 1 C s 12 -0.243218 2 N px 16 -0.212640 2 N px 14 0.167729 2 N pz 18 0.157203 2 N pz 5 0.153372 1 C pz Vector 6 Occ=2.000000D+00 E=-3.717864D-01 MO Center= 3.9D-02, -1.4D-03, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.400154 2 N py 13 0.390969 2 N py 4 0.300129 1 C py 8 0.255023 1 C py Vector 7 Occ=2.000000D+00 E=-3.137823D-01 MO Center= 6.5D-01, -1.9D-01, 3.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.690583 1 C s 3 0.331371 1 C px 16 -0.313378 2 N px 12 -0.296148 2 N px 5 0.199250 1 C pz Vector 8 Occ=0.000000D+00 E=-6.101471D-02 MO Center= 4.5D-01, -1.3D-01, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.617565 3 H s 9 0.581602 1 C pz 5 0.427842 1 C pz 15 -0.365950 2 N s 19 0.221604 3 H s 3 -0.171858 1 C px 7 -0.169017 1 C px 16 0.154759 2 N px Vector 9 Occ=0.000000D+00 E= 8.842495D-03 MO Center= 3.8D-01, -1.0D-01, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.617411 1 C py 17 -0.530664 2 N py 4 0.426781 1 C py 13 -0.350128 2 N py 7 0.188823 1 C px 16 -0.162289 2 N px Vector 10 Occ=0.000000D+00 E= 4.737850D-02 MO Center= 6.7D-02, -1.6D-02, -1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.000117 3 H s 18 0.709583 2 N pz 15 -0.616703 2 N s 14 0.392532 2 N pz 9 -0.335374 1 C pz 16 -0.216881 2 N px 5 -0.159320 1 C pz Vector 11 Occ=0.000000D+00 E= 3.855473D-01 MO Center= 7.1D-01, -2.0D-01, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.076053 2 N s 6 2.000354 1 C s 7 -1.798874 1 C px 16 -1.026557 2 N px 9 -0.616722 1 C pz 18 -0.559215 2 N pz 8 0.545133 1 C py 17 0.309403 2 N py 20 -0.306302 3 H s 12 -0.190497 2 N px Vector 12 Occ=0.000000D+00 E= 7.119301D-01 MO Center= 7.9D-01, -2.3D-01, 6.4D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.022979 1 C py 4 0.996928 1 C py 7 -0.312849 1 C px 3 0.304880 1 C px Vector 13 Occ=0.000000D+00 E= 7.156915D-01 MO Center= 3.6D-01, -1.0D-01, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.936550 3 H s 9 0.695885 1 C pz 19 -0.685022 3 H s 3 -0.632575 1 C px 5 -0.563270 1 C pz 7 0.522745 1 C px 16 -0.369060 2 N px 4 0.188867 1 C py 8 -0.154200 1 C py Vector 14 Occ=0.000000D+00 E= 7.311155D-01 MO Center= 7.6D-01, -2.2D-01, -2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.951083 1 C pz 5 -0.842396 1 C pz 3 0.603933 1 C px 7 -0.424530 1 C px 16 0.219229 2 N px 19 0.200891 3 H s 4 -0.191547 1 C py 6 -0.156553 1 C s Vector 15 Occ=0.000000D+00 E= 8.988494D-01 MO Center= 2.5D-01, -7.1D-02, -9.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.973364 3 H s 19 0.906165 3 H s 3 -0.648358 1 C px 6 0.513331 1 C s 12 -0.394935 2 N px 18 -0.369657 2 N pz 5 -0.309827 1 C pz 7 0.265021 1 C px 14 0.247525 2 N pz 4 0.195768 1 C py Vector 16 Occ=0.000000D+00 E= 1.083490D+00 MO Center= 3.9D-01, -1.1D-01, -1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.325192 1 C s 6 -1.245492 1 C s 18 -0.648635 2 N pz 14 0.525087 2 N pz 9 0.246391 1 C pz 15 0.230962 2 N s 19 -0.222057 3 H s 20 0.166354 3 H s Vector 17 Occ=0.000000D+00 E= 1.093364D+00 MO Center= -3.6D-01, 1.2D-01, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.120524 2 N py 13 -0.994307 2 N py 8 -0.441452 1 C py 16 0.342693 2 N px 12 -0.304092 2 N px center of mass -------------- x = 0.27562067 y = -0.06432170 z = -0.54719288 moments of inertia (a.u.) ------------------ 12.618458923498 8.504648908776 -11.274875674687 8.504648908776 38.153163397418 3.366528719804 -11.274875674687 3.366528719804 30.681889645841 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 0.004728 -1.857681 -1.857681 3.720091 1 0 1 0 -0.007620 0.430098 0.430098 -0.867816 1 0 0 1 -0.760584 4.046783 4.046783 -8.854151 2 2 0 0 -10.711005 -12.895221 -12.895221 15.079438 2 1 1 0 0.551034 2.521282 2.521282 -4.491531 2 1 0 1 -0.770528 -2.190041 -2.190041 3.609555 2 0 2 0 -9.055884 -5.199241 -5.199241 1.342598 2 0 1 1 0.242267 0.726758 0.726758 -1.211249 2 0 0 2 -5.789333 -9.591366 -9.591366 13.393398 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.408014 -0.406445 -0.031204 0.011157 -0.003542 -0.015953 2 N -0.674470 0.224056 -0.816168 -0.043654 0.013815 0.057108 3 H -0.006703 0.002463 -2.953751 0.032497 -0.010273 -0.041155 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 13 energy= -92.826509 string: running bead 14 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 6.0 434 N 0.65 49 5.0 434 H 0.35 45 6.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 489.7 Time prior to 1st pass: 489.7 #quartets = 3.037D+03 #integrals = 2.267D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300423 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602112 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8398797649 -1.16D+02 6.50D-03 1.06D-02 490.0 d= 0,ls=0.0,diis 2 -92.8424454038 -2.57D-03 7.11D-04 1.99D-04 490.0 d= 0,ls=0.0,diis 3 -92.8424712972 -2.59D-05 5.11D-04 1.65D-04 490.1 d= 0,ls=0.0,diis 4 -92.8424804965 -9.20D-06 2.49D-04 8.07D-05 490.1 d= 0,ls=0.0,diis 5 -92.8424896523 -9.16D-06 3.11D-05 4.91D-07 490.2 Resetting Diis d= 0,ls=0.0,diis 6 -92.8424897305 -7.82D-08 7.44D-06 2.48D-08 490.2 d= 0,ls=0.0,diis 7 -92.8424897347 -4.20D-09 1.56D-06 3.10D-10 490.2 Total DFT energy = -92.842489734692 One electron energy = -170.624640113906 Coulomb energy = 67.036243768003 Exchange-Corr. energy = -12.498101935292 Nuclear repulsion energy = 23.244008546502 Numeric. integr. density = 13.999999878810 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.430060D+01 MO Center= -2.8D-01, 1.0D-01, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984773 2 N s Vector 2 Occ=2.000000D+00 E=-1.020169D+01 MO Center= 7.4D-01, -2.1D-01, 9.5D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984609 1 C s Vector 3 Occ=2.000000D+00 E=-9.775529D-01 MO Center= 9.8D-02, -1.5D-02, -4.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.593429 2 N s 10 -0.199657 2 N s 11 0.188472 2 N s 12 0.155306 2 N px 3 -0.152835 1 C px 2 0.151488 1 C s Vector 4 Occ=2.000000D+00 E=-5.693297D-01 MO Center= -9.7D-02, 4.1D-02, -7.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.346390 2 N pz 6 0.312559 1 C s 15 -0.261069 2 N s 18 0.259816 2 N pz 19 -0.242693 3 H s 20 -0.204718 3 H s 2 0.152641 1 C s Vector 5 Occ=2.000000D+00 E=-4.047999D-01 MO Center= 6.6D-03, 1.5D-02, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.512751 2 N s 6 -0.367539 1 C s 12 -0.269174 2 N px 16 -0.255908 2 N px 14 0.174341 2 N pz 18 0.165836 2 N pz Vector 6 Occ=2.000000D+00 E=-3.691841D-01 MO Center= 7.2D-02, -5.2D-03, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.407485 2 N py 13 0.393370 2 N py 4 0.294585 1 C py 8 0.245594 1 C py Vector 7 Occ=2.000000D+00 E=-3.118041D-01 MO Center= 7.0D-01, -1.9D-01, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.719584 1 C s 16 -0.299107 2 N px 3 0.286862 1 C px 12 -0.274295 2 N px 5 0.258512 1 C pz 9 0.151084 1 C pz Vector 8 Occ=0.000000D+00 E=-5.999069D-02 MO Center= 4.5D-01, -1.2D-01, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.535678 1 C pz 20 0.531239 3 H s 5 0.387269 1 C pz 15 -0.388087 2 N s 7 -0.245506 1 C px 3 -0.244004 1 C px 16 0.215176 2 N px 19 0.210440 3 H s Vector 9 Occ=0.000000D+00 E= 1.166016D-02 MO Center= 4.2D-01, -1.1D-01, -8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.622740 1 C py 17 -0.528710 2 N py 4 0.428423 1 C py 13 -0.342038 2 N py 7 0.194201 1 C px 16 -0.164875 2 N px Vector 10 Occ=0.000000D+00 E= 8.141327D-02 MO Center= 1.1D-01, -3.0D-02, -1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.191228 3 H s 15 -0.795017 2 N s 18 0.706507 2 N pz 14 0.356240 2 N pz 9 -0.337138 1 C pz 16 -0.256223 2 N px Vector 11 Occ=0.000000D+00 E= 3.925264D-01 MO Center= 7.1D-01, -2.0D-01, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.044195 2 N s 6 2.007264 1 C s 7 -1.705573 1 C px 16 -0.942050 2 N px 9 -0.880623 1 C pz 18 -0.748569 2 N pz 8 0.520060 1 C py 20 -0.348178 3 H s 17 0.283728 2 N py 14 -0.215761 2 N pz Vector 12 Occ=0.000000D+00 E= 7.175107D-01 MO Center= 7.9D-01, -2.2D-01, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.020829 1 C py 4 0.995569 1 C py 7 -0.318344 1 C px 3 0.310466 1 C px Vector 13 Occ=0.000000D+00 E= 7.281656D-01 MO Center= 7.5D-01, -2.1D-01, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -1.090705 1 C pz 5 0.991887 1 C pz 20 -0.340611 3 H s 3 -0.311282 1 C px 7 0.286672 1 C px 18 0.156015 2 N pz Vector 14 Occ=0.000000D+00 E= 7.491784D-01 MO Center= 4.3D-01, -1.2D-01, -3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.895244 1 C px 7 -0.631609 1 C px 19 0.602320 3 H s 20 -0.566197 3 H s 16 0.458798 2 N px 4 -0.275863 1 C py 18 0.254952 2 N pz 5 0.247075 1 C pz 6 -0.243858 1 C s 9 -0.225778 1 C pz Vector 15 Occ=0.000000D+00 E= 9.054496D-01 MO Center= 1.5D-01, -4.1D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.011573 3 H s 20 -1.009686 3 H s 3 -0.523256 1 C px 6 0.413376 1 C s 12 -0.403957 2 N px 5 -0.316793 1 C pz 18 -0.300214 2 N pz 14 0.231723 2 N pz 7 0.179556 1 C px 4 0.158925 1 C py Vector 16 Occ=0.000000D+00 E= 1.092767D+00 MO Center= -2.8D-01, 1.0D-01, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.117353 2 N py 13 -0.994116 2 N py 8 -0.440039 1 C py 16 0.348447 2 N px 12 -0.310011 2 N px Vector 17 Occ=0.000000D+00 E= 1.093331D+00 MO Center= 5.2D-01, -1.4D-01, -2.4D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.434300 1 C s 6 -1.288189 1 C s 18 -0.549942 2 N pz 14 0.381244 2 N pz 19 -0.243858 3 H s 15 0.223766 2 N s 9 0.196450 1 C pz 20 0.152489 3 H s center of mass -------------- x = 0.34607083 y = -0.07478259 z = -0.50793580 moments of inertia (a.u.) ------------------ 16.382288682433 7.432851685875 -14.735596208505 7.432851685875 38.592600348387 4.405697669471 -14.735596208505 4.405697669471 26.727881349114 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.010890 -2.340910 -2.340910 4.670930 1 0 1 0 -0.007953 0.500501 0.500501 -1.008955 1 0 0 1 -0.845996 3.739008 3.739008 -8.324013 2 2 0 0 -10.351721 -12.101669 -12.101669 13.851616 2 1 1 0 0.466432 2.266115 2.266115 -4.065798 2 1 0 1 -1.007776 -3.005917 -3.005917 5.004058 2 0 2 0 -8.952745 -5.078806 -5.078806 1.204866 2 0 1 1 0.319930 1.006695 1.006695 -1.693460 2 0 0 2 -5.871207 -10.372732 -10.372732 14.874258 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.404864 -0.395721 0.180741 0.019837 -0.006364 -0.013232 2 N -0.535818 0.194674 -0.922041 -0.051051 0.016501 0.043276 3 H -0.007526 0.002653 -2.954172 0.031214 -0.010137 -0.030044 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 14 energy= -92.842490 string: running bead 15 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 490.4 Time prior to 1st pass: 490.4 #quartets = 3.072D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300404 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1602010 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8534921123 -1.16D+02 5.72D-03 8.65D-03 490.9 d= 0,ls=0.0,diis 2 -92.8555106387 -2.02D-03 6.44D-04 1.58D-04 490.9 d= 0,ls=0.0,diis 3 -92.8555307055 -2.01D-05 4.57D-04 1.29D-04 491.0 d= 0,ls=0.0,diis 4 -92.8555375930 -6.89D-06 2.28D-04 6.60D-05 491.0 d= 0,ls=0.0,diis 5 -92.8555450930 -7.50D-06 2.74D-05 4.00D-07 491.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8555451557 -6.27D-08 6.41D-06 1.89D-08 491.1 d= 0,ls=0.0,diis 7 -92.8555451589 -3.18D-09 1.15D-06 1.77D-10 491.1 Total DFT energy = -92.855545158896 One electron energy = -171.002645861501 Coulomb energy = 67.245438947146 Exchange-Corr. energy = -12.516347627425 Nuclear repulsion energy = 23.418009382884 Numeric. integr. density = 13.999999359789 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429620D+01 MO Center= -2.2D-01, 8.7D-02, -5.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984733 2 N s Vector 2 Occ=2.000000D+00 E=-1.019478D+01 MO Center= 7.0D-01, -1.9D-01, 2.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984569 1 C s Vector 3 Occ=2.000000D+00 E=-9.693200D-01 MO Center= 1.2D-01, -1.9D-02, -3.9D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.601706 2 N s 10 -0.203281 2 N s 11 0.193227 2 N s 2 0.151620 1 C s Vector 4 Occ=2.000000D+00 E=-5.969616D-01 MO Center= -7.5D-02, 3.7D-02, -7.8D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.359378 2 N pz 6 0.280266 1 C s 18 0.260088 2 N pz 15 -0.253349 2 N s 19 -0.251439 3 H s 20 -0.181303 3 H s 2 0.150366 1 C s Vector 5 Occ=2.000000D+00 E=-3.931904D-01 MO Center= 2.6D-02, 1.4D-02, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.441555 2 N s 6 -0.316931 1 C s 12 -0.300745 2 N px 16 -0.301129 2 N px 14 0.167544 2 N pz 3 -0.164596 1 C px 18 0.161844 2 N pz Vector 6 Occ=2.000000D+00 E=-3.680987D-01 MO Center= 8.9D-02, -5.7D-03, -2.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.414399 2 N py 13 0.397056 2 N py 4 0.288643 1 C py 8 0.234098 1 C py Vector 7 Occ=2.000000D+00 E=-3.096155D-01 MO Center= 7.1D-01, -1.9D-01, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.753378 1 C s 5 0.302818 1 C pz 16 -0.272770 2 N px 12 -0.244327 2 N px 3 0.235267 1 C px 9 0.166215 1 C pz Vector 8 Occ=0.000000D+00 E=-5.137458D-02 MO Center= 4.0D-01, -1.0D-01, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.508881 3 H s 9 0.475970 1 C pz 15 -0.412645 2 N s 5 0.323130 1 C pz 7 -0.315482 1 C px 3 -0.305903 1 C px 16 0.270185 2 N px 19 0.203272 3 H s 12 0.181829 2 N px Vector 9 Occ=0.000000D+00 E= 1.669992D-02 MO Center= 4.3D-01, -1.1D-01, -1.9D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.631613 1 C py 17 -0.527953 2 N py 4 0.429380 1 C py 13 -0.333950 2 N py 7 0.200859 1 C px 16 -0.167892 2 N px Vector 10 Occ=0.000000D+00 E= 1.029629D-01 MO Center= 1.3D-01, -3.8D-02, -1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.302958 3 H s 15 -0.912077 2 N s 18 0.688764 2 N pz 9 -0.351897 1 C pz 14 0.325544 2 N pz 16 -0.281594 2 N px Vector 11 Occ=0.000000D+00 E= 4.019223D-01 MO Center= 7.0D-01, -1.9D-01, 2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.053749 1 C s 15 -2.049240 2 N s 7 -1.590471 1 C px 9 -1.166887 1 C pz 18 -0.915734 2 N pz 16 -0.840243 2 N px 8 0.485485 1 C py 20 -0.411509 3 H s 17 0.251274 2 N py 14 -0.232166 2 N pz Vector 12 Occ=0.000000D+00 E= 7.235043D-01 MO Center= 7.4D-01, -2.0D-01, 2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.017643 1 C py 4 0.994242 1 C py 7 -0.323618 1 C px 3 0.316176 1 C px Vector 13 Occ=0.000000D+00 E= 7.285207D-01 MO Center= 7.3D-01, -2.0D-01, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.940174 1 C pz 5 0.913152 1 C pz 7 0.503725 1 C px 3 -0.495674 1 C px 8 -0.176541 1 C py 4 0.173510 1 C py 18 0.157701 2 N pz Vector 14 Occ=0.000000D+00 E= 7.910614D-01 MO Center= 5.0D-01, -1.3D-01, 7.6D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.904275 1 C px 16 0.552895 2 N px 5 0.549906 1 C pz 6 -0.544038 1 C s 7 -0.501720 1 C px 18 0.466836 2 N pz 19 0.356297 3 H s 9 -0.306194 1 C pz 4 -0.278001 1 C py 15 0.259422 2 N s Vector 15 Occ=0.000000D+00 E= 8.890619D-01 MO Center= 3.9D-02, -7.7D-03, -1.3D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.148402 3 H s 20 -1.036558 3 H s 12 -0.363069 2 N px 3 -0.304792 1 C px 14 0.232129 2 N pz 2 0.228891 1 C s 5 -0.200558 1 C pz 6 0.174950 1 C s 9 -0.169729 1 C pz 18 -0.154372 2 N pz Vector 16 Occ=0.000000D+00 E= 1.092061D+00 MO Center= -2.2D-01, 8.7D-02, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116826 2 N py 13 -0.993330 2 N py 8 -0.442777 1 C py 16 0.355165 2 N px 12 -0.315891 2 N px Vector 17 Occ=0.000000D+00 E= 1.107210D+00 MO Center= 1.9D-01, -3.5D-02, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.272761 1 C s 16 -0.827602 2 N px 6 -0.642997 1 C s 12 0.556294 2 N px 18 -0.393562 2 N pz 17 0.256344 2 N py 9 -0.217818 1 C pz 14 0.196165 2 N pz 13 -0.173499 2 N py center of mass -------------- x = 0.37883135 y = -0.07655121 z = -0.43405340 moments of inertia (a.u.) ------------------ 21.054425371099 5.994783252472 -16.729535751960 5.994783252472 39.000911325771 4.985534122862 -16.729535751960 4.985534122862 21.585816923750 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.032795 -2.572812 -2.572812 5.112828 1 0 1 0 -0.005885 0.513446 0.513446 -1.032776 1 0 0 1 -0.938048 3.194169 3.194169 -7.326386 2 2 0 0 -9.933126 -10.877093 -10.877093 11.821061 2 1 1 0 0.359887 1.874422 1.874422 -3.388957 2 1 0 1 -1.120262 -3.637875 -3.637875 6.155488 2 0 2 0 -8.843439 -4.916188 -4.916188 0.988938 2 0 1 1 0.354774 1.201245 1.201245 -2.047716 2 0 0 2 -6.044324 -11.267873 -11.267873 16.491422 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.331913 -0.364868 0.415095 0.021370 -0.006924 -0.007388 2 N -0.410059 0.164820 -0.980318 -0.047201 0.015498 0.028063 3 H -0.008240 0.002692 -2.954731 0.025831 -0.008574 -0.020675 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 15 energy= -92.855545 string: running bead 16 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 491.3 Time prior to 1st pass: 491.3 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300385 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601919 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8636894530 -1.16D+02 4.82D-03 6.42D-03 491.8 d= 0,ls=0.0,diis 2 -92.8651387405 -1.45D-03 5.50D-04 1.12D-04 491.9 d= 0,ls=0.0,diis 3 -92.8651533963 -1.47D-05 3.80D-04 8.33D-05 491.9 d= 0,ls=0.0,diis 4 -92.8651574847 -4.09D-06 1.93D-04 4.72D-05 491.9 d= 0,ls=0.0,diis 5 -92.8651628135 -5.33D-06 2.18D-05 2.50D-07 492.0 Resetting Diis d= 0,ls=0.0,diis 6 -92.8651628525 -3.90D-08 5.16D-06 1.30D-08 492.0 d= 0,ls=0.0,diis 7 -92.8651628547 -2.14D-09 8.24D-07 9.65D-11 492.0 Total DFT energy = -92.865162854660 One electron energy = -171.333557566988 Coulomb energy = 67.426175465424 Exchange-Corr. energy = -12.529797791504 Nuclear repulsion energy = 23.572017038408 Numeric. integr. density = 13.999999399979 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429386D+01 MO Center= -1.7D-01, 7.3D-02, -5.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984678 2 N s Vector 2 Occ=2.000000D+00 E=-1.018795D+01 MO Center= 6.1D-01, -1.7D-01, 3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984551 1 C s Vector 3 Occ=2.000000D+00 E=-9.623186D-01 MO Center= 1.2D-01, -1.8D-02, -3.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.605767 2 N s 10 -0.206203 2 N s 11 0.197990 2 N s 2 0.152768 1 C s Vector 4 Occ=2.000000D+00 E=-6.184813D-01 MO Center= -6.6D-02, 3.4D-02, -8.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.370222 2 N pz 18 0.264180 2 N pz 19 -0.256324 3 H s 6 0.249323 1 C s 15 -0.248914 2 N s 20 -0.164373 3 H s Vector 5 Occ=2.000000D+00 E=-3.847496D-01 MO Center= 2.0D-02, 1.5D-02, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.368281 2 N s 16 -0.342743 2 N px 12 -0.333167 2 N px 6 -0.263730 1 C s 3 -0.192549 1 C px 7 -0.160466 1 C px Vector 6 Occ=2.000000D+00 E=-3.679920D-01 MO Center= 7.8D-02, -3.2D-03, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.420231 2 N py 13 0.400939 2 N py 4 0.283684 1 C py 8 0.223501 1 C py Vector 7 Occ=2.000000D+00 E=-3.074767D-01 MO Center= 6.5D-01, -1.8D-01, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.782589 1 C s 5 0.332136 1 C pz 16 -0.236038 2 N px 15 -0.209560 2 N s 12 -0.208468 2 N px 3 0.181473 1 C px 9 0.173802 1 C pz Vector 8 Occ=0.000000D+00 E=-3.798955D-02 MO Center= 3.2D-01, -8.1D-02, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.518509 3 H s 15 -0.431464 2 N s 9 0.408954 1 C pz 7 -0.380861 1 C px 3 -0.353761 1 C px 16 0.318660 2 N px 5 0.246118 1 C pz 12 0.207437 2 N px 19 0.195421 3 H s Vector 9 Occ=0.000000D+00 E= 2.209521D-02 MO Center= 3.9D-01, -9.8D-02, 9.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.640975 1 C py 17 -0.528254 2 N py 4 0.430122 1 C py 13 -0.327316 2 N py 7 0.206076 1 C px 16 -0.169834 2 N px Vector 10 Occ=0.000000D+00 E= 1.128775D-01 MO Center= 1.3D-01, -3.7D-02, -1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.356436 3 H s 15 -0.969885 2 N s 18 0.661954 2 N pz 9 -0.342590 1 C pz 14 0.299620 2 N pz 16 -0.300848 2 N px 5 -0.164070 1 C pz 7 0.163635 1 C px Vector 11 Occ=0.000000D+00 E= 4.092657D-01 MO Center= 6.3D-01, -1.7D-01, 4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.107764 1 C s 15 -2.075277 2 N s 9 -1.459141 1 C pz 7 -1.413370 1 C px 18 -1.059357 2 N pz 16 -0.714281 2 N px 20 -0.457701 3 H s 8 0.429923 1 C py 14 -0.234237 2 N pz 17 0.211870 2 N py Vector 12 Occ=0.000000D+00 E= 7.272265D-01 MO Center= 6.3D-01, -1.7D-01, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.861279 1 C pz 9 -0.787382 1 C pz 7 0.616599 1 C px 3 -0.563984 1 C px 8 -0.211470 1 C py 4 0.195793 1 C py 18 0.195966 2 N pz 19 -0.175507 3 H s Vector 13 Occ=0.000000D+00 E= 7.287916D-01 MO Center= 6.5D-01, -1.8D-01, 3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.014874 1 C py 4 0.993606 1 C py 7 -0.326299 1 C px 3 0.319460 1 C px Vector 14 Occ=0.000000D+00 E= 8.056480D-01 MO Center= 5.1D-01, -1.4D-01, -3.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.870819 1 C px 6 -0.652396 1 C s 5 0.622170 1 C pz 16 0.536906 2 N px 18 0.529517 2 N pz 20 0.502396 3 H s 7 -0.474172 1 C px 19 -0.385276 3 H s 15 0.337278 2 N s 4 -0.269533 1 C py Vector 15 Occ=0.000000D+00 E= 8.848811D-01 MO Center= 3.4D-02, -1.0D-03, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.112246 3 H s 20 -0.834212 3 H s 6 -0.472134 1 C s 2 0.362753 1 C s 9 -0.329421 1 C pz 12 -0.298302 2 N px 5 0.283367 1 C pz 14 0.284194 2 N pz 16 0.270854 2 N px 18 0.241998 2 N pz Vector 16 Occ=0.000000D+00 E= 1.091255D+00 MO Center= -1.7D-01, 7.3D-02, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.118318 2 N py 13 -0.992911 2 N py 8 -0.447660 1 C py 16 0.359547 2 N px 12 -0.319228 2 N px Vector 17 Occ=0.000000D+00 E= 1.102070D+00 MO Center= -1.6D-01, 7.3D-02, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.114066 2 N px 12 -0.863040 2 N px 2 -0.758248 1 C s 9 0.436807 1 C pz 17 -0.355093 2 N py 13 0.276130 2 N py 15 0.225846 2 N s 18 0.184070 2 N pz 5 -0.163400 1 C pz center of mass -------------- x = 0.34651373 y = -0.06771643 z = -0.34431371 moments of inertia (a.u.) ------------------ 26.321118238891 4.356919513895 -16.958798847437 4.356919513895 39.441465637201 5.032802337629 -16.958798847437 5.032802337629 15.753003814828 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.037210 -2.356659 -2.356659 4.676108 1 0 1 0 -0.005144 0.454153 0.454153 -0.913450 1 0 0 1 -1.019846 2.547275 2.547275 -6.114396 2 2 0 0 -9.510220 -9.175026 -9.175026 8.839833 2 1 1 0 0.248463 1.371883 1.371883 -2.495303 2 1 0 1 -1.111922 -3.995972 -3.995972 6.880022 2 0 2 0 -8.747975 -4.734022 -4.734022 0.720068 2 0 1 1 0.347031 1.276089 1.276089 -2.205147 2 0 0 2 -6.289984 -12.361576 -12.361576 18.433168 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 1.161487 -0.313011 0.652391 0.018695 -0.006048 -0.002209 2 N -0.326331 0.137428 -1.010564 -0.038935 0.012818 0.017860 3 H -0.008498 0.002625 -2.954794 0.020240 -0.006770 -0.015651 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 16 energy= -92.865163 string: running bead 17 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 492.3 Time prior to 1st pass: 492.3 #quartets = 3.071D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300368 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601808 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8713237917 -1.17D+02 3.75D-03 4.06D-03 492.5 d= 0,ls=0.0,diis 2 -92.8722071357 -8.83D-04 4.48D-04 6.93D-05 492.6 d= 0,ls=0.0,diis 3 -92.8722150786 -7.94D-06 3.07D-04 5.73D-05 492.6 d= 0,ls=0.0,diis 4 -92.8722184521 -3.37D-06 1.50D-04 2.75D-05 492.7 d= 0,ls=0.0,diis 5 -92.8722215578 -3.11D-06 1.53D-05 1.18D-07 492.7 Resetting Diis d= 0,ls=0.0,diis 6 -92.8722215763 -1.86D-08 3.75D-06 7.27D-09 492.8 d= 0,ls=0.0,diis 7 -92.8722215775 -1.17D-09 5.54D-07 4.61D-11 492.8 Total DFT energy = -92.872221577510 One electron energy = -171.593269840267 Coulomb energy = 67.566826794940 Exchange-Corr. energy = -12.539249639768 Nuclear repulsion energy = 23.693471107585 Numeric. integr. density = 13.999999781088 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429281D+01 MO Center= -1.4D-01, 6.0D-02, -5.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984631 2 N s Vector 2 Occ=2.000000D+00 E=-1.018227D+01 MO Center= 4.9D-01, -1.3D-01, 4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984556 1 C s Vector 3 Occ=2.000000D+00 E=-9.565715D-01 MO Center= 9.9D-02, -1.3D-02, -3.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.607880 2 N s 10 -0.208449 2 N s 11 0.202079 2 N s 5 -0.163038 1 C pz 2 0.154017 1 C s Vector 4 Occ=2.000000D+00 E=-6.350971D-01 MO Center= -5.9D-02, 3.0D-02, -8.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.378237 2 N pz 18 0.270350 2 N pz 19 -0.258795 3 H s 15 -0.246303 2 N s 6 0.222461 1 C s 20 -0.151538 3 H s Vector 5 Occ=2.000000D+00 E=-3.784844D-01 MO Center= 7.7D-03, 1.7D-02, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.377155 2 N px 12 0.361700 2 N px 15 -0.292714 2 N s 3 0.219745 1 C px 6 0.209351 1 C s 7 0.176151 1 C px Vector 6 Occ=2.000000D+00 E=-3.682354D-01 MO Center= 5.6D-02, 1.5D-03, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.424696 2 N py 13 0.404112 2 N py 4 0.279532 1 C py 8 0.214509 1 C py Vector 7 Occ=2.000000D+00 E=-3.056124D-01 MO Center= 5.4D-01, -1.4D-01, 6.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.805589 1 C s 5 0.348060 1 C pz 15 -0.258887 2 N s 16 -0.191582 2 N px 9 0.176719 1 C pz 12 -0.167881 2 N px 1 -0.154314 1 C s Vector 8 Occ=0.000000D+00 E=-2.144949D-02 MO Center= 2.4D-01, -5.6D-02, -1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.536919 3 H s 7 -0.441483 1 C px 15 -0.440889 2 N s 3 -0.384732 1 C px 16 0.362571 2 N px 9 0.336914 1 C pz 12 0.229176 2 N px 19 0.183665 3 H s 5 0.165672 1 C pz Vector 9 Occ=0.000000D+00 E= 2.680077D-02 MO Center= 3.2D-01, -7.8D-02, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.648642 1 C py 17 -0.528415 2 N py 4 0.430468 1 C py 13 -0.321843 2 N py 7 0.211227 1 C px 16 -0.172075 2 N px Vector 10 Occ=0.000000D+00 E= 1.142359D-01 MO Center= 1.1D-01, -3.1D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.376704 3 H s 15 -0.991376 2 N s 18 0.634838 2 N pz 16 -0.308243 2 N px 9 -0.297253 1 C pz 14 0.275688 2 N pz 7 0.236044 1 C px 5 -0.176164 1 C pz 12 -0.151260 2 N px Vector 11 Occ=0.000000D+00 E= 4.135657D-01 MO Center= 5.2D-01, -1.4D-01, 5.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.157886 1 C s 15 -2.107684 2 N s 9 -1.723000 1 C pz 18 -1.178768 2 N pz 7 -1.170225 1 C px 16 -0.570455 2 N px 20 -0.486850 3 H s 8 0.355215 1 C py 14 -0.227298 2 N pz 17 0.168072 2 N py Vector 12 Occ=0.000000D+00 E= 7.212917D-01 MO Center= 4.8D-01, -1.3D-01, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.855779 1 C pz 9 -0.602944 1 C pz 7 0.597638 1 C px 3 -0.503606 1 C px 19 -0.412789 3 H s 20 0.327334 3 H s 18 0.294190 2 N pz 8 -0.203672 1 C py 6 -0.181080 1 C s 4 0.176846 1 C py Vector 13 Occ=0.000000D+00 E= 7.331391D-01 MO Center= 5.2D-01, -1.4D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.011928 1 C py 4 0.992675 1 C py 7 -0.329532 1 C px 3 0.323262 1 C px Vector 14 Occ=0.000000D+00 E= 7.736435D-01 MO Center= 3.6D-01, -9.9D-02, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.823279 1 C px 20 0.723545 3 H s 19 -0.651511 3 H s 7 -0.615647 1 C px 6 -0.436000 1 C s 18 0.395881 2 N pz 5 0.377692 1 C pz 16 0.373100 2 N px 15 0.269559 2 N s 4 -0.262428 1 C py Vector 15 Occ=0.000000D+00 E= 9.210810D-01 MO Center= 2.0D-01, -4.6D-02, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.945326 1 C s 19 -0.847621 3 H s 5 -0.589978 1 C pz 2 -0.517234 1 C s 20 0.496495 3 H s 18 -0.454137 2 N pz 16 -0.416855 2 N px 3 -0.378451 1 C px 15 -0.306224 2 N s 14 -0.297982 2 N pz Vector 16 Occ=0.000000D+00 E= 1.090405D+00 MO Center= -1.4D-01, 6.0D-02, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119538 2 N py 13 -0.992054 2 N py 8 -0.452338 1 C py 16 0.364575 2 N px 12 -0.323060 2 N px Vector 17 Occ=0.000000D+00 E= 1.096935D+00 MO Center= -1.8D-01, 7.6D-02, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.104581 2 N px 12 -0.912691 2 N px 2 -0.602762 1 C s 9 0.420797 1 C pz 17 -0.358098 2 N py 13 0.296504 2 N py 5 -0.190753 1 C pz 15 0.185579 2 N s 7 -0.183242 1 C px center of mass -------------- x = 0.27848768 y = -0.05036056 z = -0.25992561 moments of inertia (a.u.) ------------------ 31.468830215617 2.784771083711 -15.343236029736 2.784771083711 39.888882255929 4.536674274246 -15.343236029736 4.536674274246 10.097549217037 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.029441 -1.893321 -1.893321 3.757201 1 0 1 0 -0.006716 0.336131 0.336131 -0.678978 1 0 0 1 -1.086258 1.944240 1.944240 -4.974738 2 2 0 0 -9.137245 -7.406999 -7.406999 5.676754 2 1 1 0 0.150077 0.865920 0.865920 -1.581763 2 1 0 1 -0.980805 -3.843555 -3.843555 6.706305 2 0 2 0 -8.671806 -4.562708 -4.562708 0.453610 2 0 1 1 0.302693 1.199009 1.199009 -2.095325 2 0 0 2 -6.539069 -13.548286 -13.548286 20.557502 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.931199 -0.246086 0.861063 0.014782 -0.004789 0.001619 2 N -0.260190 0.113549 -1.026599 -0.029980 0.009937 0.011637 3 H -0.008666 0.002697 -2.954927 0.015198 -0.005148 -0.013256 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 17 energy= -92.872222 string: running bead 18 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 493.0 Time prior to 1st pass: 493.0 #quartets = 3.072D+03 #integrals = 2.270D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300343 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601686 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8772670508 -1.17D+02 2.67D-03 2.14D-03 493.2 d= 0,ls=0.0,diis 2 -92.8777174978 -4.50D-04 3.24D-04 3.46D-05 493.3 d= 0,ls=0.0,diis 3 -92.8777217079 -4.21D-06 2.14D-04 2.53D-05 493.3 d= 0,ls=0.0,diis 4 -92.8777231066 -1.40D-06 1.05D-04 1.36D-05 493.4 d= 0,ls=0.0,diis 5 -92.8777246301 -1.52D-06 9.42D-06 4.25D-08 493.4 Resetting Diis d= 0,ls=0.0,diis 6 -92.8777246369 -6.82D-09 2.31D-06 3.00D-09 493.4 d= 0,ls=0.0,diis 7 -92.8777246374 -4.59D-10 3.47D-07 1.93D-11 493.5 Total DFT energy = -92.877724637368 One electron energy = -171.819925106881 Coulomb energy = 67.687733676504 Exchange-Corr. energy = -12.547237326889 Nuclear repulsion energy = 23.801704119898 Numeric. integr. density = 14.000000704637 Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429229D+01 MO Center= -8.4D-02, 4.2D-02, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984598 2 N s Vector 2 Occ=2.000000D+00 E=-1.017770D+01 MO Center= 3.7D-01, -9.5D-02, 5.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984586 1 C s Vector 3 Occ=2.000000D+00 E=-9.519591D-01 MO Center= 8.7D-02, -1.1D-02, -2.9D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.609793 2 N s 10 -0.210309 2 N s 11 0.205503 2 N s 5 -0.177373 1 C pz 2 0.154916 1 C s Vector 4 Occ=2.000000D+00 E=-6.491780D-01 MO Center= -3.7D-02, 2.2D-02, -8.4D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.383338 2 N pz 18 0.277270 2 N pz 19 -0.260230 3 H s 15 -0.243135 2 N s 6 0.198408 1 C s Vector 5 Occ=2.000000D+00 E=-3.736119D-01 MO Center= 1.8D-02, 1.3D-02, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.403737 2 N px 12 0.384370 2 N px 3 0.244094 1 C px 15 -0.206117 2 N s 7 0.187356 1 C px Vector 6 Occ=2.000000D+00 E=-3.686784D-01 MO Center= 5.3D-02, 1.4D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.427875 2 N py 13 0.406316 2 N py 4 0.275709 1 C py 8 0.206611 1 C py Vector 7 Occ=2.000000D+00 E=-3.040646D-01 MO Center= 4.2D-01, -1.1D-01, 8.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.824586 1 C s 5 0.352875 1 C pz 15 -0.300396 2 N s 9 0.176169 1 C pz 1 -0.161441 1 C s Vector 8 Occ=0.000000D+00 E=-7.016548D-04 MO Center= 1.8D-01, -3.7D-02, -7.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.538858 3 H s 7 0.503524 1 C px 15 0.428485 2 N s 16 -0.413390 2 N px 3 0.400805 1 C px 9 -0.260992 1 C pz 12 -0.253047 2 N px 8 -0.171465 1 C py 18 -0.164736 2 N pz 19 -0.161247 3 H s Vector 9 Occ=0.000000D+00 E= 3.077180D-02 MO Center= 2.5D-01, -5.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.654270 1 C py 17 -0.527902 2 N py 4 0.430212 1 C py 13 -0.316884 2 N py 7 0.217956 1 C px 16 -0.175859 2 N px Vector 10 Occ=0.000000D+00 E= 1.083649D-01 MO Center= 7.4D-02, -2.2D-02, -1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.388325 3 H s 15 -1.000909 2 N s 18 0.619260 2 N pz 16 -0.282639 2 N px 7 0.278375 1 C px 14 0.253527 2 N pz 9 -0.214752 1 C pz 5 -0.182515 1 C pz Vector 11 Occ=0.000000D+00 E= 4.155668D-01 MO Center= 4.1D-01, -1.0D-01, 6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.206180 1 C s 15 -2.141753 2 N s 9 -1.938972 1 C pz 18 -1.275447 2 N pz 7 -0.873745 1 C px 20 -0.510056 3 H s 16 -0.420055 2 N px 8 0.263379 1 C py 14 -0.214624 2 N pz Vector 12 Occ=0.000000D+00 E= 7.007073D-01 MO Center= 2.9D-01, -8.2D-02, -4.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.837451 1 C pz 19 -0.752805 3 H s 20 0.744122 3 H s 18 0.422387 2 N pz 9 -0.368493 1 C pz 7 0.286890 1 C px 6 -0.279594 1 C s 2 -0.276119 1 C s 15 0.228542 2 N s 16 0.199662 2 N px Vector 13 Occ=0.000000D+00 E= 7.367225D-01 MO Center= 3.9D-01, -1.0D-01, 5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.008039 1 C py 4 0.990637 1 C py 7 -0.335808 1 C px 3 0.330011 1 C px Vector 14 Occ=0.000000D+00 E= 7.485889D-01 MO Center= 3.3D-01, -8.4D-02, 3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.943444 1 C px 7 -0.885031 1 C px 20 0.476942 3 H s 19 -0.405822 3 H s 4 -0.314168 1 C py 9 0.304559 1 C pz 8 0.299180 1 C py 6 -0.202700 1 C s 16 0.196919 2 N px 18 0.185832 2 N pz Vector 15 Occ=0.000000D+00 E= 9.586480D-01 MO Center= 2.7D-01, -6.4D-02, 2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.211653 1 C s 2 -0.725210 1 C s 5 -0.705164 1 C pz 19 -0.678264 3 H s 18 -0.503773 2 N pz 16 -0.378459 2 N px 15 -0.351859 2 N s 3 -0.312544 1 C px 20 0.309483 3 H s 14 -0.283738 2 N pz Vector 16 Occ=0.000000D+00 E= 1.089545D+00 MO Center= -8.3D-02, 4.2D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119335 2 N py 13 -0.990052 2 N py 8 -0.456107 1 C py 16 0.372885 2 N px 12 -0.329817 2 N px 7 -0.151943 1 C px Vector 17 Occ=0.000000D+00 E= 1.092935D+00 MO Center= -1.5D-01, 6.5D-02, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.098879 2 N px 12 -0.944780 2 N px 2 -0.458091 1 C s 17 -0.365554 2 N py 9 0.339911 1 C pz 13 0.314543 2 N py 7 -0.311224 1 C px 5 -0.179448 1 C pz center of mass -------------- x = 0.23149137 y = -0.03789551 z = -0.19368698 moments of inertia (a.u.) ------------------ 35.782413908457 1.463074738892 -12.221277055830 1.463074738892 40.261797224303 3.566478221143 -12.221277055830 3.566478221143 5.352301168128 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.034697 -1.578461 -1.578461 3.122225 1 0 1 0 -0.004695 0.252930 0.252930 -0.510556 1 0 0 1 -1.138203 1.471016 1.471016 -4.080236 2 2 0 0 -8.851710 -6.016683 -6.016683 3.181655 2 1 1 0 0.075437 0.462722 0.462722 -0.850006 2 1 0 1 -0.747988 -3.132937 -3.132937 5.517886 2 0 2 0 -8.610895 -4.424257 -4.424257 0.237618 2 0 1 1 0.227924 0.957968 0.957968 -1.688012 2 0 0 2 -6.730652 -14.620414 -14.620414 22.510176 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.707595 -0.179146 1.021468 0.010282 -0.003367 0.004075 2 N -0.159207 0.080224 -1.036275 -0.020287 0.006850 0.006414 3 H -0.008897 0.002748 -2.955118 0.010005 -0.003483 -0.010489 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 18 energy= -92.877725 string: running bead 19 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 493.7 Time prior to 1st pass: 493.7 #quartets = 3.071D+03 #integrals = 2.269D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300324 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601595 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8815491351 -1.17D+02 1.55D-03 7.58D-04 494.4 d= 0,ls=0.0,diis 2 -92.8817024999 -1.53D-04 1.72D-04 1.02D-05 494.5 d= 0,ls=0.0,diis 3 -92.8817045706 -2.07D-06 7.28D-05 7.30D-07 494.5 d= 0,ls=0.0,diis 4 -92.8817046804 -1.10D-07 2.38D-05 6.54D-07 494.6 d= 0,ls=0.0,diis 5 -92.8817047477 -6.73D-08 5.41D-06 2.83D-08 494.6 Resetting Diis d= 0,ls=0.0,diis 6 -92.8817047513 -3.59D-09 3.57D-07 4.43D-11 494.7 d= 0,ls=0.0,diis 7 -92.8817047513 -6.42D-12 1.83D-07 5.89D-12 494.7 Total DFT energy = -92.881704751292 One electron energy = -172.146578147378 Coulomb energy = 67.856699623483 Exchange-Corr. energy = -12.558756410469 Nuclear repulsion energy = 23.966930183071 Numeric. integr. density = 14.000001174922 Total iterative time = 1.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429151D+01 MO Center= 1.4D-02, 1.1D-02, -5.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017332D+01 MO Center= 2.9D-01, -6.8D-02, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984630 1 C s Vector 3 Occ=2.000000D+00 E=-9.503795D-01 MO Center= 1.1D-01, -1.8D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.612022 2 N s 10 -0.211883 2 N s 11 0.208076 2 N s 5 -0.187491 1 C pz 2 0.155579 1 C s Vector 4 Occ=2.000000D+00 E=-6.614712D-01 MO Center= 1.8D-02, 5.1D-03, -8.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.386679 2 N pz 18 0.282803 2 N pz 19 -0.261846 3 H s 15 -0.239358 2 N s 6 0.177535 1 C s Vector 5 Occ=2.000000D+00 E=-3.712187D-01 MO Center= 7.7D-02, -5.6D-03, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.418750 2 N px 12 0.397616 2 N px 3 0.261263 1 C px 7 0.192440 1 C px 17 -0.153127 2 N py Vector 6 Occ=2.000000D+00 E=-3.702203D-01 MO Center= 9.4D-02, -1.2D-02, -2.2D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.426691 2 N py 13 0.405066 2 N py 4 0.271013 1 C py 8 0.198219 1 C py 16 0.154866 2 N px Vector 7 Occ=2.000000D+00 E=-3.022667D-01 MO Center= 3.3D-01, -7.9D-02, 8.8D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.840392 1 C s 5 0.351518 1 C pz 15 -0.332001 2 N s 9 0.173634 1 C pz 1 -0.166913 1 C s Vector 8 Occ=0.000000D+00 E= 2.549234D-02 MO Center= 1.7D-01, -3.4D-02, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.587886 1 C px 16 -0.488302 2 N px 20 -0.417578 3 H s 3 0.411033 1 C px 15 0.317612 2 N s 12 -0.287591 2 N px 8 -0.216311 1 C py 9 -0.174694 1 C pz 17 0.175136 2 N py Vector 9 Occ=0.000000D+00 E= 3.505934D-02 MO Center= 2.2D-01, -4.8D-02, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.655595 1 C py 17 -0.525427 2 N py 4 0.426384 1 C py 13 -0.310727 2 N py 7 0.237946 1 C px 16 -0.190702 2 N px 3 0.154755 1 C px Vector 10 Occ=0.000000D+00 E= 9.608904D-02 MO Center= 2.9D-02, -9.7D-03, -1.5D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.441235 3 H s 15 -1.035494 2 N s 18 0.635495 2 N pz 14 0.237726 2 N pz 7 0.223064 1 C px 5 -0.179363 1 C pz 16 -0.163211 2 N px 19 0.153198 3 H s Vector 11 Occ=0.000000D+00 E= 4.165990D-01 MO Center= 3.1D-01, -7.6D-02, 7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.263066 1 C s 15 -2.187995 2 N s 9 -2.104429 1 C pz 18 -1.346589 2 N pz 7 -0.527976 1 C px 20 -0.523368 3 H s 16 -0.267863 2 N px 14 -0.198494 2 N pz 8 0.156216 1 C py Vector 12 Occ=0.000000D+00 E= 6.724469D-01 MO Center= 1.6D-01, -4.6D-02, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.923692 3 H s 19 0.875600 3 H s 5 -0.751531 1 C pz 18 -0.452348 2 N pz 2 0.316605 1 C s 6 0.272716 1 C s 9 0.239835 1 C pz 15 -0.235242 2 N s Vector 13 Occ=0.000000D+00 E= 7.392965D-01 MO Center= 3.0D-01, -7.1D-02, 6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.996719 1 C py 4 0.981408 1 C py 7 -0.361755 1 C px 3 0.356198 1 C px Vector 14 Occ=0.000000D+00 E= 7.411064D-01 MO Center= 2.8D-01, -6.6D-02, 6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.968028 1 C px 7 -0.967678 1 C px 4 -0.353451 1 C py 8 0.355076 1 C py 9 0.229435 1 C pz 20 0.171814 3 H s Vector 15 Occ=0.000000D+00 E= 9.855842D-01 MO Center= 2.9D-01, -6.7D-02, 6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.398441 1 C s 2 -0.918349 1 C s 5 -0.755364 1 C pz 19 -0.557748 3 H s 18 -0.537366 2 N pz 15 -0.359071 2 N s 14 -0.236960 2 N pz 16 -0.233797 2 N px 9 0.209651 1 C pz 3 -0.192866 1 C px Vector 16 Occ=0.000000D+00 E= 1.089021D+00 MO Center= 1.5D-02, 1.1D-02, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112201 2 N py 13 -0.980959 2 N py 8 -0.458640 1 C py 16 0.403669 2 N px 12 -0.356035 2 N px 7 -0.166462 1 C px Vector 17 Occ=0.000000D+00 E= 1.089814D+00 MO Center= -3.3D-02, 2.9D-02, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.101897 2 N px 12 -0.967144 2 N px 7 -0.415970 1 C px 17 -0.400979 2 N py 13 0.351959 2 N py 2 -0.237726 1 C s 9 0.196653 1 C pz 8 0.154284 1 C py center of mass -------------- x = 0.25521381 y = -0.04607816 z = -0.16231814 moments of inertia (a.u.) ------------------ 38.608858453955 0.516907953328 -7.994415898896 0.516907953328 40.254018680893 2.254395857453 -7.994415898896 2.254395857453 1.944511036857 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.081046 -1.761669 -1.761669 3.442292 1 0 1 0 0.009668 0.315308 0.315308 -0.620949 1 0 0 1 -1.173564 1.241541 1.241541 -3.656647 2 2 0 0 -8.662982 -5.220052 -5.220052 1.777121 2 1 1 0 0.029741 0.223515 0.223515 -0.417288 2 1 0 1 -0.447023 -1.948965 -1.948965 3.450906 2 0 2 0 -8.557387 -4.330451 -4.330451 0.103516 2 0 1 1 0.133088 0.581675 0.581675 -1.030262 2 0 0 2 -6.844994 -15.380712 -15.380712 23.916429 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.543422 -0.129242 1.111876 0.003310 -0.001235 -0.001998 2 N 0.027245 0.021671 -1.053230 -0.007537 0.002843 0.006384 3 H -0.008955 0.002804 -2.955294 0.004227 -0.001608 -0.004386 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.06 | ---------------------------------------- | WALL | 0.00 | 0.06 | ---------------------------------------- string: finished bead 19 energy= -92.881705 string: running bead 20 NWChem DFT Module ----------------- HCN --> HNC Zero-Temperature String Simulation Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 501 AO basis - number of functions: 20 number of shells: 12 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 49 7.0 434 N 0.65 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 143 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 501 iters 501 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : HCN --> HNC Zero-Temperature String Simulation Time after variat. SCF: 494.9 Time prior to 1st pass: 495.0 #quartets = 3.071D+03 #integrals = 2.262D+04 #direct = 0.0% #cached =100.0% Integral file = ./perm/hcn-hnc-dft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 300305 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./perm/hcn-hnc-dft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 7 Max. recs in file = 1601484 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 52.21 52210396 Stack Space remaining (MW): 52.42 52423918 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -92.8827096729 -1.17D+02 4.16D-04 5.64D-05 495.4 d= 0,ls=0.0,diis 2 -92.8827213408 -1.17D-05 5.29D-05 8.68D-07 495.4 d= 0,ls=0.0,diis 3 -92.8827214382 -9.74D-08 3.47D-05 7.74D-07 495.5 d= 0,ls=0.0,diis 4 -92.8827214936 -5.54D-08 1.57D-05 2.79D-07 495.5 d= 0,ls=0.0,diis 5 -92.8827215249 -3.13D-08 1.48D-06 1.15D-09 495.5 Resetting Diis d= 0,ls=0.0,diis 6 -92.8827215251 -1.73D-10 3.56D-07 7.14D-11 495.6 d= 0,ls=0.0,diis 7 -92.8827215251 -1.10D-11 3.51D-08 2.07D-13 495.6 Total DFT energy = -92.882721525091 One electron energy = -172.264537222157 Coulomb energy = 67.916576159139 Exchange-Corr. energy = -12.563484046951 Nuclear repulsion energy = 24.028723584879 Numeric. integr. density = 14.000001658193 Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.429111D+01 MO Center= 6.3D-02, -1.1D-02, -5.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.984589 2 N s Vector 2 Occ=2.000000D+00 E=-1.017226D+01 MO Center= 1.4D-01, -2.5D-02, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.984649 1 C s Vector 3 Occ=2.000000D+00 E=-9.502600D-01 MO Center= 8.4D-02, -1.4D-02, -2.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.613110 2 N s 10 -0.212435 2 N s 11 0.208830 2 N s 5 -0.192099 1 C pz 2 0.155501 1 C s Vector 4 Occ=2.000000D+00 E=-6.659231D-01 MO Center= 4.3D-02, -7.1D-03, -8.6D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.389512 2 N pz 18 0.284685 2 N pz 19 -0.262750 3 H s 15 -0.236983 2 N s 6 0.172067 1 C s Vector 5 Occ=2.000000D+00 E=-3.708091D-01 MO Center= 8.6D-02, -1.5D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.336391 2 N py 13 0.319283 2 N py 16 0.305694 2 N px 12 0.290147 2 N px 4 0.212769 1 C py 3 0.193353 1 C px 8 0.154516 1 C py Vector 6 Occ=2.000000D+00 E=-3.708091D-01 MO Center= 8.6D-02, -1.5D-02, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.335386 2 N px 12 0.318328 2 N px 17 -0.306098 2 N py 13 -0.290531 2 N py 3 0.212133 1 C px 4 -0.193609 1 C py 7 0.154054 1 C px Vector 7 Occ=2.000000D+00 E=-3.018084D-01 MO Center= 1.6D-01, -2.9D-02, 9.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844400 1 C s 5 0.353337 1 C pz 15 -0.340000 2 N s 9 0.173691 1 C pz 1 -0.168322 1 C s 18 -0.153931 2 N pz 14 -0.151032 2 N pz Vector 8 Occ=0.000000D+00 E= 3.612510D-02 MO Center= 1.2D-01, -2.2D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.571214 1 C py 17 -0.456946 2 N py 7 0.403600 1 C px 4 0.370399 1 C py 16 -0.322875 2 N px 13 -0.269085 2 N py 3 0.261715 1 C px 12 -0.190131 2 N px Vector 9 Occ=0.000000D+00 E= 3.612510D-02 MO Center= 1.2D-01, -2.2D-02, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.569602 1 C px 16 -0.455657 2 N px 8 -0.404031 1 C py 3 0.369354 1 C px 17 0.323208 2 N py 12 -0.268326 2 N px 4 -0.261991 1 C py 13 0.190329 2 N py Vector 10 Occ=0.000000D+00 E= 9.061921D-02 MO Center= -1.4D-02, 3.1D-03, -1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.510159 3 H s 15 -1.084950 2 N s 18 0.646240 2 N pz 14 0.227390 2 N pz 19 0.181240 3 H s 5 -0.167715 1 C pz 6 -0.151762 1 C s Vector 11 Occ=0.000000D+00 E= 4.166677D-01 MO Center= 1.5D-01, -2.7D-02, 7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.280494 1 C s 15 -2.199988 2 N s 9 -2.179486 1 C pz 18 -1.381347 2 N pz 20 -0.528935 3 H s 14 -0.195056 2 N pz Vector 12 Occ=0.000000D+00 E= 6.634653D-01 MO Center= 4.5D-02, -7.5D-03, -8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.947874 3 H s 19 0.891070 3 H s 5 -0.729032 1 C pz 18 -0.456466 2 N pz 2 0.322993 1 C s 6 0.259571 1 C s 15 -0.233806 2 N s 9 0.218912 1 C pz Vector 13 Occ=0.000000D+00 E= 7.398946D-01 MO Center= 1.5D-01, -2.6D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.904724 1 C py 4 0.891322 1 C py 7 0.549892 1 C px 3 -0.541745 1 C px Vector 14 Occ=0.000000D+00 E= 7.398946D-01 MO Center= 1.5D-01, -2.6D-02, 6.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.903160 1 C px 3 0.889784 1 C px 8 -0.551877 1 C py 4 0.543701 1 C py Vector 15 Occ=0.000000D+00 E= 9.923738D-01 MO Center= 1.5D-01, -2.7D-02, 7.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.450070 1 C s 2 -0.977169 1 C s 5 -0.776116 1 C pz 18 -0.568069 2 N pz 19 -0.526057 3 H s 15 -0.353379 2 N s 9 0.210045 1 C pz 14 -0.206108 2 N pz Vector 16 Occ=0.000000D+00 E= 1.088831D+00 MO Center= 6.3D-02, -1.1D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.853832 2 N px 17 0.819280 2 N py 12 -0.752483 2 N px 13 -0.722032 2 N py 7 -0.353301 1 C px 8 -0.339011 1 C py Vector 17 Occ=0.000000D+00 E= 1.088831D+00 MO Center= 6.3D-02, -1.1D-02, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.855056 2 N py 16 0.816738 2 N px 13 0.753562 2 N py 12 -0.719792 2 N px 8 0.353814 1 C py 7 -0.337960 1 C px center of mass -------------- x = 0.18167868 y = -0.03163566 z = -0.15402826 moments of inertia (a.u.) ------------------ 40.095122741913 0.033425365264 -2.729190472245 0.033425365264 40.274907549912 0.490985817804 -2.729190472245 0.490985817804 0.191811426388 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 1 1 0 0 -0.080349 -1.264689 -1.264689 2.449030 1 0 1 0 0.014539 0.220181 0.220181 -0.425823 1 0 0 1 -1.180920 1.181909 1.181909 -3.544737 2 2 0 0 -8.558983 -4.548838 -4.548838 0.538693 2 1 1 0 0.004131 0.049238 0.049238 -0.094344 2 1 0 1 -0.117367 -0.558672 -0.558672 0.999978 2 0 2 0 -8.536281 -4.276404 -4.276404 0.016526 2 0 1 1 0.019639 0.101746 0.101746 -0.183853 2 0 0 2 -6.924258 -15.810311 -15.810311 24.696364 Parallel integral file used 4 records with 0 large values NWChem DFT Gradient Module -------------------------- HCN --> HNC Zero-Temperature String Simulation charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C 0.270496 -0.047603 1.150522 -0.000253 0.000047 -0.003731 2 N 0.119286 -0.020433 -1.070347 0.000192 -0.000039 0.002858 3 H -0.008947 0.002821 -2.955446 0.000061 -0.000009 0.000873 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.05 | ---------------------------------------- | WALL | 0.00 | 0.05 | ---------------------------------------- string: finished bead 20 energy= -92.882722 string: sum0,sum0_old= 8.3123402259611678E-002 8.7844135016842198E-002 1 T 5.0000000000000010E-002 10 @zts 20 0.033814 0.160534 -92.9076204 -92.7988636 -92.8827215 -92.7953505 -92.8543401 string: Path Energy # 20 string: 1 -92.907620421961809 string: 2 -92.904986361989529 string: 3 -92.897424456622403 string: 4 -92.886024490570676 string: 5 -92.871971588218031 string: 6 -92.855306340750019 string: 7 -92.836185254863693 string: 8 -92.816775078685041 string: 9 -92.801765407805348 string: 10 -92.795350509372525 string: 11 -92.798863590772697 string: 12 -92.810449833294996 string: 13 -92.826508645408168 string: 14 -92.842489734692322 string: 15 -92.855545158895936 string: 16 -92.865162854659701 string: 17 -92.872221577510373 string: 18 -92.877724637368075 string: 19 -92.881704751291835 string: 20 -92.882721525090830 @zts The string calculation failed to converge @zts Bead number 1 Potential Energy = -92.907620421962 3 geometry C 0.00000005 -0.00000002 -0.50172158 N -0.00000006 0.00000001 0.65732593 H 0.00000001 0.00000001 -1.56420635 @zts Bead number 2 Potential Energy = -92.904986361990 3 geometry C 0.06606631 -0.01782036 -0.50836742 N -0.12852717 0.04271280 0.63232252 H -0.00003302 -0.00002346 -1.56419143 @zts Bead number 3 Potential Energy = -92.897424456622 3 geometry C 0.14689545 -0.04047036 -0.51581980 N -0.23225274 0.07655452 0.57739469 H -0.00002779 0.00000930 -1.56413555 @zts Bead number 4 Potential Energy = -92.886024490571 3 geometry C 0.23071408 -0.06410381 -0.52038908 N -0.31517963 0.10337483 0.49619890 H -0.00017081 -0.00005288 -1.56399158 @zts Bead number 5 Potential Energy = -92.871971588218 3 geometry C 0.29943186 -0.08302627 -0.51788471 N -0.40096915 0.13177649 0.39585685 H -0.00019548 -0.00006940 -1.56384457 @zts Bead number 6 Potential Energy = -92.855306340750 3 geometry C 0.36110552 -0.10010880 -0.50359221 N -0.47735935 0.15686744 0.28032430 H -0.00031142 -0.00010006 -1.56377631 @zts Bead number 7 Potential Energy = -92.836185254864 3 geometry C 0.42857552 -0.11883092 -0.47339923 N -0.52696745 0.17321631 0.16121324 H -0.00043436 -0.00009110 -1.56372516 @zts Bead number 8 Potential Energy = -92.816775078685 3 geometry C 0.50092918 -0.14030046 -0.42375749 N -0.54704540 0.17839275 0.04717597 H -0.00063165 -0.00012901 -1.56361718 @zts Bead number 9 Potential Energy = -92.801765407805 3 geometry C 0.56202400 -0.16479603 -0.35482103 N -0.55455773 0.17299573 -0.06329695 H -0.00083519 -0.00003622 -1.56345031 @zts Bead number 10 Potential Energy = -92.795350509373 3 geometry C 0.62698284 -0.18474723 -0.28088483 N -0.52752819 0.16366798 -0.16406201 H -0.00183706 0.00057501 -1.56301520 @zts Bead number 11 Potential Energy = -92.798863590773 3 geometry C 0.68010766 -0.20100197 -0.19999469 N -0.48506943 0.14971348 -0.26217926 H -0.00229763 0.00091708 -1.56283560 @zts Bead number 12 Potential Energy = -92.810449833295 3 geometry C 0.72084279 -0.21137367 -0.11295827 N -0.42673807 0.13427666 -0.35339114 H -0.00287825 0.00109984 -1.56282550 @zts Bead number 13 Potential Energy = -92.826508645408 3 geometry C 0.74508904 -0.21508139 -0.01651231 N -0.35691427 0.11856528 -0.43189765 H -0.00354701 0.00130316 -1.56305759 @zts Bead number 14 Potential Energy = -92.842489734692 3 geometry C 0.74342192 -0.20940674 0.09564417 N -0.28354270 0.10301723 -0.48792321 H -0.00398251 0.00140373 -1.56328078 @zts Bead number 15 Potential Energy = -92.855545158896 3 geometry C 0.70481817 -0.19307977 0.21965894 N -0.21699370 0.08721893 -0.51876199 H -0.00436063 0.00142470 -1.56357632 @zts Bead number 16 Potential Energy = -92.865162854660 3 geometry C 0.61463267 -0.16563847 0.34523050 N -0.17268701 0.07272359 -0.53476751 H -0.00449683 0.00138897 -1.56360954 @zts Bead number 17 Potential Energy = -92.872221577510 3 geometry C 0.49276929 -0.13022313 0.45565501 N -0.13768637 0.06008740 -0.54325262 H -0.00458588 0.00142710 -1.56367996 @zts Bead number 18 Potential Energy = -92.877724637368 3 geometry C 0.37444337 -0.09479980 0.54053782 N -0.08424881 0.04245287 -0.54837337 H -0.00470798 0.00145428 -1.56378127 @zts Bead number 19 Potential Energy = -92.881704751292 3 geometry C 0.28756659 -0.06839170 0.58837962 N 0.01441744 0.01146781 -0.55734539 H -0.00473879 0.00148372 -1.56387422 @zts Bead number 20 Potential Energy = -92.882721525091 3 geometry C 0.14314052 -0.02519016 0.60883032 N 0.06312323 -0.01081252 -0.56640309 H -0.00473477 0.00149285 -1.56395453 !! warning: dft string failed Task times cpu: 412.3s wall: 1055.3s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 9.75e+04 9.81e+04 3.49e+06 1.67e+05 5.94e+05 0 0 1.62e+05 number of processes/call 1.18e+00 1.51e+00 1.21e+00 0.00e+00 0.00e+00 bytes total: 8.95e+08 1.85e+08 3.55e+08 0.00e+00 0.00e+00 1.29e+06 bytes remote: 9.51e+07 2.15e+07 4.02e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 93312 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 23 55 current total bytes 0 0 maximum total bytes 1747240 22529416 maximum total K-bytes 1748 22530 maximum total M-bytes 2 23 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 495.9s wall: 1264.6s